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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C21H26N6O/c1-5-10-16-23-18-19(22-13-15-11-8-7-9-12-15)25-21(24-17(28)6-2)26-20(18)27(16)14(3)4/h1,7-9,11-12,14,17,28H,6,10,13H2,2-4H3,(H2,22,24,25,26)
AFENMBMYKZANDL-UHFFFAOYSA-N
CCC(O)NC1=NC(NCC2=CC=CC=C2)=C2N=C(CC#C)N(C(C)C)C2=N1
C21H26N6O
CCC(O)NC1=NC(NCC2=CC=CC=C2)=C2N=C(CC#C)N(C(C)C)C2=N1
null
1-{[6-(benzylamino)-8-(prop-2-yn-1-yl)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
null
null
null
InChI=1S/C45H72N12O14S2/c1-22(2)17-28(37(62)54-32(21-73)41(66)52-30(19-35(49)61)39(64)50-27(45(70)71)13-14-34(48)60)51-40(65)31(20-72)55-38(63)29(18-24-9-11-25(59)12-10-24)53-43(68)36(23(3)58)56-42(67)33-8-6-16-57(33)44(69)26(47)7-4-5-15-46/h9-12,22-23,26-33,36,58-59,72-73H,4-8,13-21,46-47H2,1-3H3,(H2,48,60)(H2,49,61)(...
AFEOBKBZEOYSFR-DXZGULIMSA-N
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C45H72N12O14S2
null
null
(2S)-4-carbamoyl-2-[(2S)-3-carbamoyl-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-sulfanylpropanamido]propanamido]butanoic acid
null
null
null
InChI=1S/C14H13NO/c1-8-7-11-10-5-3-4-6-12(10)15-13(11)14(16)9(8)2/h3-7,15-16H,1-2H3
AFEPMVXNYBAXML-UHFFFAOYSA-N
CC1=C(C)C(O)=C2NC3=CC=CC=C3C2=C1
C14H13NO
null
null
2,3-dimethyl-9H-carbazol-1-ol
null
null
null
InChI=1S/C43H31NSi/c1-2-16-30-29-39-38(27-28-45(39,32-19-8-4-9-20-32)33-21-10-5-11-22-33)43-40(30)41-36-25-14-12-23-34(36)35-24-13-15-26-37(35)42(41)44(43)31-17-6-3-7-18-31/h2-29H,1H3
AFEVSXVTHUBUPY-UHFFFAOYSA-N
CC=CC1=C2C(N(C3=C4C=CC=CC4=C4C=CC=CC4=C23)C2=CC=CC=C2)=C2C=C[Si](C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C43H31NSi
null
null
19,19,24-triphenyl-16-(prop-1-en-1-yl)-24-aza-19-silahexacyclo[12.10.0.0²,⁷.0⁸,¹³.0¹⁵,²³.0¹⁸,²²]tetracosa-1,3,5,7,9,11,13,15,17,20,22-undecaene
null
null
null
InChI=1S/C23H21NO3/c1-23(2,3)22(26)27-19-14-9-12-17(16-10-5-4-6-11-16)20(19)21(25)18-13-7-8-15-24-18/h4-15H,1-3H3
AFEXOAGOMWKPLE-UHFFFAOYSA-N
CC(C)(C)C(=O)OC1=CC=CC(=C1C(=O)C2=CC=CC=N2)C3=CC=CC=C3
C23H21NO3
CC(C)(C)C(=O)OC1=CC=CC(=C1C(=O)C2=CC=CC=N2)C3=CC=CC=C3
[3-phenyl-2-(pyridine-2-carbonyl)phenyl] 2,2-dimethylpropanoate
2-(pyridine-2-carbonyl)-[1,1'-biphenyl]-3-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C39H70O6Si2/c1-28(2)32-21-18-30-24-39(41,33(40)27-43-26-29-16-19-31(42-11)20-17-29)38(10,22-23-44-46(12,13)35(3,4)5)34(25-37(30,32)9)45-47(14,15)36(6,7)8/h16-20,28,32-34,40-41H,21-27H2,1-15H3/t32-,33?,34-,37+,38+,39+/m1/s1
AFEYNMOJJBCBBG-ATUMWEDOSA-N
COC1=CC=C(COCC(O)[C@@]2(O)CC3=CC[C@H](C(C)C)[C@@]3(C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CCO[Si](C)(C)C(C)(C)C)C=C1
C39H70O6Si2
COC1=CC=C(COCC(O)C2(O)CC3=CCC(C(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCO[Si](C)(C)C(C)(C)C)C=C1
null
(1R,5R,6S,7R,8aR)-7-[(tert-butyldimethylsilyl)oxy]-6-{2-[(tert-butyldimethylsilyl)oxy]ethyl}-5-{1-hydroxy-2-[(4-methoxyphenyl)methoxy]ethyl}-6,8a-dimethyl-1-(propan-2-yl)-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol
null
null
null
InChI=1S/C33H32N2O4S/c1-23-11-15-26(16-12-23)32-31(33(36)35(32)21-24-13-17-28(39-2)18-14-24)29-9-5-6-10-30(29)40(37,38)34-20-19-25-7-3-4-8-27(25)22-34/h3-18,31-32H,19-22H2,1-2H3/t31-,32-/m0/s1
AFFLGILTUBMGLF-GPHMJDBDSA-N
COC1=CC=C(CN2[C@H]([C@@H](C2=O)C2=C(C=CC=C2)[S](=O)(=O)N2CCC3=CC=CC=C3C2)C2=CC=C(C)C=C2)C=C1
C33H32N2O4S
null
null
(3S,4R)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]azetidin-2-one
null
null
null
InChI=1S/C61H42N4O2/c1-39-62-57-53(64(47-27-11-5-12-28-47)49-33-31-41-19-15-17-21-43(41)35-49)37-51-55(59(57)66-39)56-52(61(51,45-23-7-3-8-24-45)46-25-9-4-10-26-46)38-54(58-60(56)67-40(2)63-58)65(48-29-13-6-14-30-48)50-34-32-42-20-16-18-22-44(42)36-50/h3-38H,1-2H3
AFFSSIHOERTBBE-UHFFFAOYSA-N
CC1=NC2=C(C=C3C(=C2O1)C4=C5C(=C(C=C4C3(C6=CC=CC=C6)C7=CC=CC=C7)N(C8=CC=CC=C8)C9=CC1=CC=CC=C1C=C9)N=C(O5)C)N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1
C61H42N4O2
CC1=NC2=C(C=C3C(=C2O1)C4=C5C(=C(C=C4C3(C6=CC=CC=C6)C7=CC=CC=C7)N(C8=CC=CC=C8)C9=CC1=CC=CC=C1C=C9)N=C(O5)C)N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1
5,17-dimethyl-8-N,14-N-dinaphthalen-2-yl-8-N,14-N,11,11-tetraphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(19),2,5,7,9,12,14,16-octaene-8,14-diamine
5,17-dimethyl-N8,N14-bis(naphthalen-2-yl)-N8,11,11,N14-tetraphenyl-4,18-dioxa-6,16-diazapentacyclo[10.7.0.0²,¹⁰.0³,⁷.0¹⁵,¹⁹]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-8,14-diamine
null
null
null
InChI=1S/C14H14ClN3O/c15-13-3-1-11(2-4-13)12-7-14(19)18(8-12)10-17-6-5-16-9-17/h1-6,9,12H,7-8,10H2
AFFUFXBLRDLCCR-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1CN(CN2C=CN=C2)C(=O)C1
C14H14ClN3O
ClC1=CC=C(C=C1)C1CN(CN2C=CN=C2)C(=O)C1
4-(4-chlorophenyl)-1-(imidazol-1-ylmethyl)pyrrolidin-2-one
4-(4-chlorophenyl)-1-[(1H-imidazol-1-yl)methyl]pyrrolidin-2-one
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0003031","CHEMONTID:0002311","CHEMONTID:0003449","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":2,"cn":2,"ep":6,"in":1,"jp":11,"no":1,"us":15,"wo":8}
null
InChI=1S/C13H5Br2Cl2IN4O/c14-9-3-10(15)22(21-9)12-8(2-1-7(16)11(12)17)23-13-19-4-6(18)5-20-13/h1-5H
AFFYNHLSEUNMJI-UHFFFAOYSA-N
ClC1=C(Cl)C(N2N=C(Br)C=C2Br)=C(OC2=NC=C(I)C=N2)C=C1
C13H5Br2Cl2IN4O
null
null
2-[3,4-dichloro-2-(3,5-dibromo-1H-pyrazol-1-yl)phenoxy]-5-iodopyrimidine
null
null
null
InChI=1S/C13H17Cl4NO3/c1-8(2)7-18(10(19)6-14)12(13(15,16)17)9-4-5-11(20-3)21-9/h4-5,8,12H,6-7H2,1-3H3
AFGDBMRQSORINQ-UHFFFAOYSA-N
COC1=CC=C(O1)C(N(CC(C)C)C(=O)CCl)C(Cl)(Cl)Cl
C13H17Cl4NO3
null
null
2-chloro-N-(2-methylpropyl)-N-[2,2,2-trichloro-1-(5-methoxyfuran-2-yl)ethyl]acetamide
null
null
null
InChI=1S/C10H11NO7S.2Na/c12-9(13)5-11-19(16,17)8-3-1-7(2-4-8)18-6-10(14)15;;/h1-4,11H,5-6H2,(H,12,13)(H,14,15);;
AFGIMOVQGCLHHS-UHFFFAOYSA-N
[Na].[Na].OC(=O)CN[S](=O)(=O)C1=CC=C(OCC(O)=O)C=C1
C10H11NNa2O7S
null
null
2-{4-[(carboxymethyl)sulfamoyl]phenoxy}acetic acid disodium
null
null
null
InChI=1S/C22H37NO3/c1-7-9-10-13-16(3)14-11-12-15-19-18(5)23-20(8-2)17(4)21(19)26-22(24)25-6/h16H,7-15H2,1-6H3
AFGISEXWRALABQ-UHFFFAOYSA-N
CCCCCC(C)CCCCC1=C(C)N=C(CC)C(C)=C1OC(=O)OC
C22H37NO3
null
null
2-ethyl-3,6-dimethyl-5-(5-methyldecyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C10H9ClO/c1-7(2)10-4-3-9(11)5-8(10)6-12/h3-6H,1H2,2H3
AFGMXZPYHAGYNL-UHFFFAOYSA-N
CC(=C)C1=C(C=O)C=C(Cl)C=C1
C10H9ClO
CC(=C)C1=C(C=O)C=C(Cl)C=C1
5-chloro-2-prop-1-en-2-ylbenzaldehyde
5-chloro-2-(prop-1-en-2-yl)benzaldehyde
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0001345","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000045","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
null
null
InChI=1S/C16H20O4/c1-18-14-10-12-7-6-11(5-4-8-17)9-13(12)15(19-2)16(14)20-3/h6-7,9-10,17H,4-5,8H2,1-3H3
AFGNRNGRXLRSOM-UHFFFAOYSA-N
COC1=CC2=C(C=C(CCCO)C=C2)C(OC)=C1OC
C16H20O4
COC1=C(C(=C2C=C(C=CC2=C1)CCCO)OC)OC
3-(6,7,8-trimethoxynaphthalen-2-yl)propan-1-ol
3-(6,7,8-trimethoxynaphthalen-2-yl)propan-1-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000286","CHEMONTID:0004150"],"substituents":["Naphthalene","Phenol ether","Anisole","Alkyl aryl ether","Ether","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aromati...
{"hk":1,"tw":1,"jp":1,"wo":2,"cn":1,"ep":3,"ca":1,"us":4}
null
InChI=1S/C17H14N2O4/c1-23-17(22)13-8-10(6-7-14(13)18)9-19-15(20)11-4-2-3-5-12(11)16(19)21/h2-8H,9,18H2,1H3
AFGRDJAZXALMSF-UHFFFAOYSA-N
COC(=O)C1=C(N)C=CC(CN2C(=O)C3=CC=CC=C3C2=O)=C1
C17H14N2O4
null
null
methyl 2-amino-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoate
null
null
null
InChI=1S/C25H27Cl2F3N2O4/c1-8-32-21(33)17(19(20(31-32)25(28,29)30)36-22(34)23(2,3)4)16-13-9-12(26)10-14(27)18(13)24(5,6)11-15(16)35-7/h9-10H,8,11H2,1-7H3
AFGSZZSGJKGYLI-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(CC(C)(C)C2=C(Cl)C=C(Cl)C=C12)OC)C(F)(F)F
C25H27Cl2F3N2O4
null
null
5-(5,7-dichloro-2-methoxy-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C19H16O2S2/c1-13-7-16(14-4-5-15-11-21-12-17(15)9-14)10-18(8-13)23(20)19-3-2-6-22-19/h2-10H,11-12H2,1H3
AFGWFDCMDRTUGF-UHFFFAOYSA-N
CC1=CC(=CC(=C1)[S](=O)C1=CC=CS1)C1=CC=C2COCC2=C1
C19H16O2S2
null
null
5-[3-methyl-5-(thiophene-2-sulfinyl)phenyl]-1,3-dihydro-2-benzofuran
null
null
null
InChI=1S/C20H22ClF3N2OS/c1-11-9-17(12(2)8-16(11)25-18(28)26-19(3,4)5)27-13-6-7-15(21)14(10-13)20(22,23)24/h6-10H,1-5H3,(H2,25,26,28)
AFGZXCJKWWPACQ-UHFFFAOYSA-N
CC1=CC(OC2=CC(=C(Cl)C=C2)C(F)(F)F)=C(C)C=C1NC(=S)NC(C)(C)C
C20H22ClF3N2OS
CC1=CC(OC2=CC(=C(Cl)C=C2)C(F)(F)F)=C(C)C=C1NC(=S)NC(C)(C)C
null
3-tert-butyl-1-{4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl}thiourea
null
null
null
InChI=1S/C45H79N15O12/c1-5-25(4)36(58-40(67)31-13-9-19-59(31)42(69)26(47)11-8-18-52-45(50)51)41(68)53-23-35(63)54-27(12-6-7-17-46)37(64)56-29(21-24(2)3)39(66)55-28(15-16-33(48)61)38(65)57-30(22-34(49)62)43(70)60-20-10-14-32(60)44(71)72/h24-32,36H,5-23,46-47H2,1-4H3,(H2,48,61)(H2,49,62)(H,53,68)(H,54,63)(H,55,66)(H,56,6...
AFHAJPWMLKBYCG-OOJLCWQYSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O
C45H79N15O12
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]acetamido}hexanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C58H96N14O11/c1-43(2)31-69(51(74)30-63)37-53(76)68(28-16-12-24-62)40-58(81)72(45(5)47-17-7-6-8-18-47)41-57(80)71(33-46-19-20-48-49(29-46)83-42-82-48)39-55(78)67(27-15-11-23-61)36-56(79)70(32-44(3)4)38-54(77)66(26-14-10-22-60)35-52(75)65(34-50(64)73)25-13-9-21-59/h6-8,17-20,29,43-45H,9-16,21-28,30-42,59-63H2,1-...
AFHANOICPZIPFK-WBVITSLISA-N
CC(C)CN(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(C)C)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)CC1=CC=C2OCOC2=C1)[C@H](C)C1=CC=CC=C1)C(=O)CN
C58H96N14O11
null
null
2-amino-N-{[(4-aminobutyl)({[({[(4-aminobutyl)[({[(4-aminobutyl)({[(4-aminobutyl)(carbamoylmethyl)carbamoyl]methyl})carbamoyl]methyl}(2-methylpropyl)carbamoyl)methyl]carbamoyl]methyl}[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl)methyl][(1R)-1-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}-N-(2-methylpropyl)acetamide
null
null
null
InChI=1S/C17H16F4N2O2S/c1-2-26(24)13-10-22-9-12(18)15(13)16(6-3-7-16)14-5-4-11(8-23-14)25-17(19,20)21/h4-5,8-10H,2-3,6-7H2,1H3
AFHBEMGHZPMUAL-UHFFFAOYSA-N
CC[S](=O)C1=CN=CC(F)=C1C1(CCC1)C1=CC=C(OC(F)(F)F)C=N1
C17H16F4N2O2S
null
null
3-(ethanesulfinyl)-5-fluoro-4-{1-[5-(trifluoromethoxy)pyridin-2-yl]cyclobutyl}pyridine
null
null
null
InChI=1S/C28H26F6N4O4/c29-27(30,31)19-7-16(8-20(10-19)28(32,33)34)14-42-22-2-1-18-12-26(4-3-17(18)9-22)5-6-38(25(26)40)23(24(39)37-41)11-21-13-35-15-36-21/h1-2,7-10,13,15,23,41H,3-6,11-12,14H2,(H,35,36)(H,37,39)/t23-,26?/m1/s1
AFHBMLKMBQIEQA-GEPVFLLWSA-N
ONC(=O)[C@@H](CC1=CN=CN1)N1CCC2(CCC3=CC(OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)=CC=C3C2)C1=O
C28H26F6N4O4
ONC(=O)C(CC1=CN=CN1)N1CCC2(CCC3=CC(OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)=CC=C3C2)C1=O
null
(2R)-2-(6-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2'-oxo-3,4-dihydro-1H-spiro[naphthalene-2,3'-pyrrolidin]-1'-yl)-N-hydroxy-3-(1H-imidazol-5-yl)propanamide
null
null
null
InChI=1S/C27H22Cl3F2N7O4S/c1-13-9-18(23(31)32)36-39(13)12-21(40)38-7-5-14(6-8-38)25-35-27(37-44-25)34-24(41)16-3-2-4-17(28)22(16)43-26(42)15-10-19(29)33-20(30)11-15/h2-4,9-11,14,23H,5-8,12H2,1H3,(H,34,37,41)
AFHCHOBHSKPGRE-UHFFFAOYSA-N
CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(NC(=O)C2=C(OC(=O)C3=CC(Cl)=NC(Cl)=C3)C(Cl)=CC=C2)=NS1)C(F)F
C27H22Cl3F2N7O4S
null
null
2-chloro-6-{[5-(1-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,2,4-thiadiazol-3-yl]carbamoyl}phenyl 2,6-dichloropyridine-4-carboxylate
null
null
null
InChI=1S/C32H55N11O14S/c1-13(2)23(33)30(55)42-19(11-44)28(53)39-16(6-5-9-36-32(34)35)25(50)40-17(7-8-21(45)46)26(51)41-18(10-22(47)48)27(52)43-20(12-58)29(54)37-14(3)24(49)38-15(4)31(56)57/h13-20,23,44,58H,5-12,33H2,1-4H3,(H,37,54)(H,38,49)(H,39,53)(H,40,50)(H,41,51)(H,42,55)(H,43,52)(H,45,46)(H,47,48)(H,56,57)(H4,34,3...
AFHFAUDIGJHKON-QGMUFNMCSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C32H55N11O14S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C28H34O4S/c1-19-4-8-22(9-5-19)33(30,31)17-16-28(29)15-13-26-25-10-6-20-18-21(32-3)7-11-23(20)24(25)12-14-27(26,28)2/h4-5,7-9,11,16-18,24-26,29H,6,10,12-15H2,1-3H3/b17-16-/t24-,25-,26+,27+,28-/m1/s1
AFHRJURJNRXDGX-XYEUIRTKSA-N
[H][C@@]12CC[C@@](O)(\C=C/[S](=O)(=O)C3=CC=C(C)C=C3)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H]
C28H34O4S
null
null
(1R,3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-1-[(Z)-2-(4-methylbenzenesulfonyl)ethenyl]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol
null
null
null
InChI=1S/C20H18FN3O3/c1-26-9-10-27-19(25)11-16(20-14(12-22)5-4-8-24-20)17(13-23)15-6-2-3-7-18(15)21/h2-8,16-17H,9-11H2,1H3/t16-,17+/m0/s1
AFHXBBRVLSQECR-LQKAMQBPSA-N
COCCOC(=O)C[C@@H]([C@H](C#N)C1=C(F)C=CC=C1)C1=C(C=CC=N1)C#N
C20H18FN3O3
null
null
2-methoxyethyl (3S,4S)-4-cyano-3-(3-cyanopyridin-2-yl)-4-(2-fluorophenyl)butanoate
null
null
null
InChI=1S/C23H20ClN5O/c1-2-8-20-17(13-25)21(16-11-6-7-12-19(16)24)18-14-29(28-22(18)27-20)23(30)26-15-9-4-3-5-10-15/h3-7,9-12,14,21H,2,8H2,1H3,(H,26,30)(H,27,28)
AFHXEVNUBMBLIH-UHFFFAOYSA-N
CCCC1=C(C(C2=CN(N=C2N1)C(=O)NC3=CC=CC=C3)C4=CC=CC=C4Cl)C#N
C23H20ClN5O
CCCC1=C(C(C2=CN(N=C2N1)C(=O)NC3=CC=CC=C3)C4=CC=CC=C4Cl)C#N
4-(2-chlorophenyl)-5-cyano-N-phenyl-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2-carboxamide
4-(2-chlorophenyl)-5-cyano-N-phenyl-6-propyl-1H,2H,4H-pyrazolo[3,4-b]pyridine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001326","CHEMONTID:0001099","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000114","CHEMONTID:0000088","CHEMONTID:0001164","CHEMONTID:0003633","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000007","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000...
{"wo":2,"ep":1,"us":1}
null
InChI=1S/C24H21Cl2N3O6.Na/c1-33-16-10-15(11-17(12-16)34-2)27-22(30)13-4-7-21(35-3)20(8-13)28-24(32)29-23(31)18-6-5-14(25)9-19(18)26;/h4-12H,1-3H3,(H,27,30)(H2,28,29,31,32);
AFIGNDBZRAKXMK-UHFFFAOYSA-N
[Na].COC1=CC(OC)=CC(NC(=O)C2=CC(NC(=O)NC(=O)C3=C(Cl)C=C(Cl)C=C3)=C(OC)C=C2)=C1
C24H21Cl2N3NaO6
null
null
3-({[(2,4-dichlorophenyl)formamido]carbonyl}amino)-N-(3,5-dimethoxyphenyl)-4-methoxybenzamide sodium
null
null
null
InChI=1S/C123H192N32O40/c1-56(2)40-76(140-100(172)63(14)136-108(180)84(49-90(127)162)148-114(186)86(51-95(168)169)143-103(175)72(125)48-94(166)167)106(178)134-64(15)102(174)142-81(46-68-28-32-70(159)33-29-68)112(184)147-82(47-69-30-34-71(160)35-31-69)113(185)149-85(50-91(128)163)117(189)154-99(66(17)158)121(193)155-98(...
AFIGYPQQUZOQCH-AVXWMIABSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N...
C123H192N32O40
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]propanamido]-4-methylpentanamido]propanamido...
null
null
null
InChI=1S/C22H22N2O/c1-3-12-24-15-22(14-23-20-16(2)8-7-11-18(20)22)19(21(24)25)13-17-9-5-4-6-10-17/h4-11,13-14H,3,12,15H2,1-2H3/b19-13-
AFIJYPCOWCYDQD-UYRXBGFRSA-N
CCCN1CC2(C=NC3=C(C)C=CC=C23)\C(=C/C2=CC=CC=C2)C1=O
C22H22N2O
null
null
(4'E)-7-methyl-4'-(phenylmethylidene)-1'-propylspiro[indole-3,3'-pyrrolidin]-5'-one
null
null
null
InChI=1S/C11H15BrN2S/c1-8-6-5-7-9(12)10(8)13-14-15-11(2,3)4/h5-7H,1-4H3
AFIOPMXCIPOWOR-UHFFFAOYSA-N
CC1=CC=CC(Br)=C1N=NSC(C)(C)C
C11H15BrN2S
CC1=CC=CC(Br)=C1N=NSC(C)(C)C
(2-bromo-6-methylphenyl)-tert-butylsulfanyldiazene
(2-bromo-6-methylphenyl)(tert-butylsulfanyl)diazene
{"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0001029","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001098","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":...
{"ca":2,"cn":1,"ep":4,"in":1,"jp":3,"us":4,"wo":2}
null
InChI=1S/C20H20N4O4S/c21-20(17-12-16(28-23-17)13-5-2-1-3-6-13)8-9-24(19(20)26)15(18(25)22-27)11-14-7-4-10-29-14/h1-7,10,12,15,27H,8-9,11,21H2,(H,22,25)/t15-,20?/m1/s1
AFIQDDWNLVENKP-IWPPFLRJSA-N
NC1(CCN([C@H](CC2=CC=CS2)C(=O)NO)C1=O)C1=NOC(=C1)C1=CC=CC=C1
C20H20N4O4S
NC1(CCN(C(CC2=CC=CS2)C(=O)NO)C1=O)C1=NOC(=C1)C1=CC=CC=C1
null
(2R)-2-[3-amino-2-oxo-3-(5-phenyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-N-hydroxy-3-(thiophen-2-yl)propanamide
null
null
null
InChI=1S/C28H32N8O3/c1-18-16-24(34-39-18)30-28(38)29-17-20-4-6-21(7-5-20)25-19(2)26(33-32-25)31-27(37)22-8-10-23(11-9-22)36-14-12-35(3)13-15-36/h4-11,16H,12-15,17H2,1-3H3,(H2,29,30,34,38)(H2,31,32,33,37)
AFIRNZIJHDMAGG-UHFFFAOYSA-N
CN1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1=NNC(=C1C)C1=CC=C(CNC(=O)NC2=NOC(C)=C2)C=C1
C28H32N8O3
CC1=CC(=NO1)NC(=O)NCC2=CC=C(C=C2)C3=C(C(=NN3)NC(=O)C4=CC=C(C=C4)N5CCN(CC5)C)C
N-[4-methyl-5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
N-{4-methyl-5-[4-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)phenyl]-1H-pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide
null
{"us":2}
null
InChI=1S/C19H26N2O/c1-21(2)12-6-7-13-22-19-14-16(15-20)10-11-18(19)17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15,20H2,1-2H3
AFIRRPVZTXAFIH-UHFFFAOYSA-N
CN(C)CCCCOC1=C(C=CC(CN)=C1)C1=CC=CC=C1
C19H26N2O
null
null
1-{2-[4-(dimethylamino)butoxy]-[1,1'-biphenyl]-4-yl}methanamine
null
null
null
InChI=1S/C47H78O7/c1-2-3-23-34-43-44(54-43)35-26-16-10-4-5-11-17-27-36-45(48)51-39-30-20-14-8-9-15-21-31-40-52-46(49)37-28-18-12-6-7-13-19-29-38-47(50)53-41-42-32-24-22-25-33-42/h16,22,24-26,32-33,43-44H,2-15,17-21,23,27-31,34-41H2,1H3/b26-16-/t43-,44+/m1/s1
AFIZZVXPYAMSSH-CERMPKLRSA-N
CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCC1=CC=CC=C1
C47H78O7
null
null
1-benzyl 12-(10-{[(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy}decyl) dodecanedioate
null
null
null
InChI=1S/C19H17ClF3N5O/c1-2-12-3-6-15(7-4-12)28-11-14(26-27-28)10-24-18(29)25-13-5-8-17(20)16(9-13)19(21,22)23/h3-9,11H,2,10H2,1H3,(H2,24,25,29)
AFJDLBLKDNKEAD-UHFFFAOYSA-N
CCC1=CC=C(C=C1)N1C=C(CNC(=O)NC2=CC(=C(Cl)C=C2)C(F)(F)F)N=N1
C19H17ClF3N5O
null
null
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-{[1-(4-ethylphenyl)-1H-1,2,3-triazol-4-yl]methyl}urea
null
null
null
InChI=1S/C19H20N6OS/c1-10(11-3-4-11)24-8-13-5-12(6-15(27-2)16(13)19(24)26)14-7-21-18-17(20)22-9-23-25(14)18/h5-7,9-11H,3-4,8H2,1-2H3,(H2,20,22,23)/t10-/m0/s1
AFJDLMGDKOFFDO-JTQLQIEISA-N
C[C@@H](C1CC1)N2CC3=C(C2=O)C(=CC(=C3)C4=CN=C5N4N=CN=C5N)SC
C19H20N6OS
CC(C1CC1)N2CC3=C(C2=O)C(=CC(=C3)C4=CN=C5N4N=CN=C5N)SC
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[(1S)-1-cyclopropylethyl]-7-methylsulfanyl-3H-isoindol-1-one
5-{4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl}-2-[(1S)-1-cyclopropylethyl]-7-(methylsulfanyl)-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C24H19ClF6N6O4S/c1-12(19-17(11-32)20(25)34-37(19)18-9-13(5-6-33-18)21(38)35(2)3)36(4)22(39)14-7-15(23(26,27)28)10-16(8-14)42(40,41)24(29,30)31/h5-10,12H,1-4H3/t12-/m1/s1
AFJHZPIGYIZEFI-GFCCVEGCSA-N
C[C@@H](N(C)C(=O)C1=CC(=CC(=C1)C(F)(F)F)[S](=O)(=O)C(F)(F)F)C1=C(C#N)C(Cl)=NN1C1=CC(=CC=N1)C(=O)N(C)C
C24H19ClF6N6O4S
null
null
2-{3-chloro-4-cyano-5-[(1R)-1-{N-methyl-1-[3-trifluoromethanesulfonyl-5-(trifluoromethyl)phenyl]formamido}ethyl]-1H-pyrazol-1-yl}-N,N-dimethylpyridine-4-carboxamide
null
null
null
InChI=1S/C72H68N4O18S2/c1-5-61(77)89-41-13-9-7-11-39-87-49-23-19-47(20-24-49)71(81)93-53-31-27-51(28-32-53)91-59-43-57(75-95(83,84)55-35-15-45(3)16-36-55)63-65(67(59)73)70(80)66-64(69(63)79)58(76-96(85,86)56-37-17-46(4)18-38-56)44-60(68(66)74)92-52-29-33-54(34-30-52)94-72(82)48-21-25-50(26-22-48)88-40-12-8-10-14-42-90-...
AFJIJQGHYBTXMG-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C(=C(C=C4NS(=O)(=O)C5=CC=C(C=C5)C)OC6=CC=C(C=C6)OC(=O)C7=CC=C(C=C7)OCCCCCCOC(=O)C=C)N)N)OC8=CC=C(C=C8)OC(=O)C9=CC=C(C=C9)OCCCCCCOC(=O)C=C
C72H68N4O18S2
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C(=C(C=C4NS(=O)(=O)C5=CC=C(C=C5)C)OC6=CC=C(C=C6)OC(=O)C7=CC=C(C=C7)OCCCCCCOC(=O)C=C)N)N)OC8=CC=C(C=C8)OC(=O)C9=CC=C(C=C9)OCCCCCCOC(=O)C=C
[4-[1,8-diamino-4,5-bis[(4-methylphenyl)sulfonylamino]-9,10-dioxo-7-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]anthracen-2-yl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
4-{[1,8-diamino-4,5-bis(4-methylbenzenesulfonamido)-9,10-dioxo-7-[4-(4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoyloxy)phenoxy]-9,10-dihydroanthracen-2-yl]oxy}phenyl 4-{[6-(prop-2-enoyloxy)hexyl]oxy}benzoate
null
null
null
InChI=1S/C22H21F3N6O2S/c1-4-14-7-5-8-15(11-14)18-12-20(26-29(18)2)34-13-16-17(31-21(32)30(3)27-28-31)9-6-10-19(16)33-22(23,24)25/h5-12H,4,13H2,1-3H3
AFJJDVCPVAKFPA-UHFFFAOYSA-N
CCC1=CC=CC(=C1)C1=CC(SCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)=NN1C
C22H21F3N6O2S
null
null
1-[2-({[5-(3-ethylphenyl)-1-methyl-1H-pyrazol-3-yl]sulfanyl}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H19F3N2O4/c1-3-23(30)33-22(20(13-29)24(31)32-2)11-17(18-10-16(26)7-8-21(18)27)19(12-28)14-5-4-6-15(25)9-14/h4-10,17,19H,3,11H2,1-2H3/b22-20+/t17-,19+/m0/s1
AFJJOCRDHQIEJM-NCNJXMFFSA-N
CCC(=O)O\C(C[C@H]([C@H](C#N)C1=CC(F)=CC=C1)C1=C(F)C=CC(F)=C1)=C(/C#N)C(=O)OC
C24H19F3N2O4
null
null
methyl (2E,5R,6S)-2,6-dicyano-5-(2,5-difluorophenyl)-6-(3-fluorophenyl)-3-(propanoyloxy)hex-2-enoate
null
null
null
InChI=1S/C13H8F6N2O2.C2HF3O2/c1-6-2-10(22)21(11(6)23)20-9-4-7(12(14,15)16)3-8(5-9)13(17,18)19;3-2(4,5)1(6)7/h2-5,20H,1H3;(H,6,7)
AFJMFVFNMYHBPY-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC1=CC(=O)N(NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=O
C15H9F9N2O4
OC(=O)C(F)(F)F.CC1=CC(=O)N(NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=O
null
1-{[3,5-bis(trifluoromethyl)phenyl]amino}-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
null
null
null
InChI=1S/C12H8N2.3C5H7O2.Tb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-4(6)3-5(2)7;/h1-8H;3*3H,1-2H3;/q;3*-1;+3
AFJQAPNRVCQZQR-UHFFFAOYSA-N
C1(=[O][Tb+3]2345([N]6=CC=CC7=C6C6=C(C=CC=[N]26)C=C7)([O]=C([CH-]1)C)[O]=C([CH-]C(=[O]3)C)C)C.C([CH-]C(=[O]4)C)(=[O]5)C |c:0,5,7,12,18,21,26,29,36,39,t:3,10,14,(6.92,11.12,;7.1,9.82,;5.37,5.9,;12.4,7.58,;12.4,9.12,;13.74,9.89,;15.07,9.12,;15.07,7.58,;13.74,6.81,;13.74,5.27,;15.07,4.5,;15.07,2.96,;13.74,2.19,;12.4,2.96,...
C27H29N2O6Tb
CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Tb+3]
pentane-2,4-dione;1,10-phenanthroline;terbium(3+)
terbium(3+) 1,10-phenanthroline tris(2,4-dioxopentan-3-ide)
null
null
null
InChI=1S/C16H25NO4.C6H3N3O7/c1-4-20-16(19)13-5-7-15(8-6-13)21-11-14(18)10-17-9-12(2)3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8,12,14,17-18H,4,9-11H2,1-3H3;1-2,10H
AFJRDEVERPDAJF-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.CCOC(=O)C1=CC=C(OCC(O)CNCC(C)C)C=C1
C22H28N4O11
null
null
2,4,6-trinitrophenol; ethyl 4-{2-hydroxy-3-[(2-methylpropyl)amino]propoxy}benzoate
null
null
null
InChI=1S/C14H15ClN4O2/c1-2-5-16-13-8-17-11(7-18-13)14(21)19-10-6-9(15)3-4-12(10)20/h3-4,6-8,20H,2,5H2,1H3,(H,16,18)(H,19,21)
AFJROGKOCCOMKH-UHFFFAOYSA-N
CCCNC1=CN=C(C=N1)C(=O)NC1=C(O)C=CC(Cl)=C1
C14H15ClN4O2
null
null
N-(5-chloro-2-hydroxyphenyl)-5-(propylamino)pyrazine-2-carboxamide
null
null
null
InChI=1S/C24H23ClF4N6O2/c1-4-14-9-19(30-34(14)11-22(26)27)16-8-13(2)21(10-18(16)25)37-12-17-15(23(28)29)6-5-7-20(17)35-24(36)33(3)31-32-35/h5-10,22-23H,4,11-12H2,1-3H3
AFJWWFNXGYJLCM-UHFFFAOYSA-N
CCC1=CC(=NN1CC(F)F)C1=CC(C)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1Cl
C24H23ClF4N6O2
null
null
1-[2-({5-chloro-4-[1-(2,2-difluoroethyl)-5-ethyl-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H17BO2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-5,10-11H,6-9H2,1H3/t10-,11-
AFJXITYVTSVZKI-XYPYZODXSA-N
C[C@H]1CC[C@@H](CC1)B1OC2=CC=CC=C2O1
C13H17BO2
null
null
2-[(1r,4r)-4-methylcyclohexyl]-2H-1,3,2-benzodioxaborole
null
null
null
InChI=1S/C19H15F3IN7O2/c1-11-9-24-16(19(20,21)22)8-15(11)29-7-6-17(25-29)32-10-12-13(23)4-3-5-14(12)30-18(31)28(2)26-27-30/h3-9H,10H2,1-2H3
AFJYTVRUPPPZNC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(C)C=NC(=C2)C(F)(F)F)C(I)=CC=C1
C19H15F3IN7O2
null
null
1-{3-iodo-2-[({1-[5-methyl-2-(trifluoromethyl)pyridin-4-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H13N3O2/c15-10-5-4-8(14-10)7-13-11(16)9-3-1-2-6-12-9/h1-3,6,8H,4-5,7H2,(H,13,16)(H,14,15)/t8-/m0/s1
AFJZODZSXKGGSN-QMMMGPOBSA-N
C1CC(=O)N[C@@H]1CNC(=O)C2=CC=CC=N2
C11H13N3O2
C1CC(=O)NC1CNC(=O)C2=CC=CC=N2
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]pyridine-2-carboxamide
N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}pyridine-2-carboxamide
null
null
null
InChI=1S/C34H29F4N5O3/c1-21-7-3-4-10-26(21)32(39-46-19-22-8-5-9-25(17-22)34(36,37)38)24-15-16-31(27(18-24)23-13-14-23)45-20-28-29(35)11-6-12-30(28)43-33(44)42(2)40-41-43/h3-12,15-18,23H,13-14,19-20H2,1-2H3
AFKCVGDRYHBQFE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC(=CC=C2)C(F)(F)F)C2=C(C)C=CC=C2)C2CC2)C(F)=CC=C1
C34H29F4N5O3
null
null
1-[2-({2-cyclopropyl-4-[(2-methylphenyl)({[3-(trifluoromethyl)phenyl]methoxy}imino)methyl]phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H23Cl2N7O4S4.ClH/c26-15-2-3-17(27)18(10-15)41-13-19(35)28-20-22(36)34-21(24(37)38)14(12-42-23(20)34)11-40-16-4-7-33(8-5-16)6-1-9-39-25-29-31-32-30-25;/h2-5,7-8,10,20,23H,1,6,9,11-13H2,(H2-,28,29,30,31,32,35,37,38);1H/t20-,23-;/m1./s1
AFKDVLAKKLIZOE-KFWGXXPESA-N
[Cl-].[H][C@]12SCC(CSC3=CC=[N+](CCCSC4=NN=NN4)C=C3)=C(N1C(=O)[C@H]2NC(=O)CSC1=C(Cl)C=CC(Cl)=C1)C(O)=O
C25H24Cl3N7O4S4
null
null
4-({[(6R,7R)-2-carboxy-7-{2-[(2,5-dichlorophenyl)sulfanyl]acetamido}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-[3-(1H-1,2,3,4-tetrazol-5-ylsulfanyl)propyl]pyridin-1-ium chloride
null
null
null
InChI=1S/C28H37Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-14-17-32-27(31)33-28(35)37-26(22-18-23(29)20-24(30)19-22)36-25(34)21-15-12-11-13-16-21/h11-13,15-16,18-20,26H,2-10,14,17H2,1H3,(H3,31,32,33,35)
AFKKNXCMMMAIHN-UHFFFAOYSA-N
CCCCCCCCCCCCNC(=N)NC(=O)OC(OC(=O)C1=CC=CC=C1)C1=CC(Cl)=CC(Cl)=C1
C28H37Cl2N3O4
null
null
(3,5-dichlorophenyl)({[(N-dodecylcarbamimidoyl)carbamoyl]oxy})methyl benzoate
null
null
null
InChI=1S/C31H27ClF2O5/c1-3-29(35)23(13-18-16-38-17-18)26(19-7-5-4-6-8-19)30(21-11-9-20(10-12-21)28(33)34)31(29,36)27-24(37-2)14-22(32)15-25(27)39-30/h1,4-12,14-15,18,23,26,28,35-36H,13,16-17H2,2H3/t23-,26-,29-,30+,31+/m1/s1
AFKLRCICSTWWFC-ZBZXSYBJSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CC4COC4)[C@](O)(C#C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=CC(Cl)=C1
C31H27ClF2O5
null
null
(2S,3S,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-3-ethynyl-12-methoxy-4-[(oxetan-3-yl)methyl]-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C19H20N8O4S/c1-19(2,3)31-18(28)26(11-9-20)32(29,30)16-6-4-14(5-7-16)17-23-25-27(24-17)12-15-8-10-21-13-22-15/h4-8,10,13H,11-12H2,1-3H3
AFKLUCPVGQDWDE-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CC#N)S(=O)(=O)C1=CC=C(C=C1)C2=NN(N=N2)CC3=NC=NC=C3
C19H20N8O4S
CC(C)(C)OC(=O)N(CC#N)S(=O)(=O)C1=CC=C(C=C1)C2=NN(N=N2)CC3=NC=NC=C3
tert-butyl N-(cyanomethyl)-N-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]sulfonylcarbamate
tert-butyl N-(cyanomethyl)-N-(4-{2-[(pyrimidin-4-yl)methyl]-2H-1,2,3,4-tetrazol-5-yl}benzenesulfonyl)carbamate
null
null
null
InChI=1S/C19H12O6.H2O.Sb/c20-10-3-1-2-9(4-10)19-11-5-13(21)15(23)7-17(11)25-18-8-16(24)14(22)6-12(18)19;;/h1-8,20-23H;1H2;/q;;+3/p-3
AFKNALAWXWLCKQ-UHFFFAOYSA-K
O[Sb]1OC2=C(O1)C=C1C(OC3=CC(=O)C(O)=CC3=C1C1=CC(O)=CC=C1)=C2
C19H11O7Sb
null
null
2,8-dihydroxy-10-(3-hydroxyphenyl)-2H,7H-[1,3,2]dioxastibolo[4,5-b]xanthen-7-one
null
null
null
InChI=1S/C25H15ClF3N3O2S/c1-13-3-2-6-31-22(13)32(12-18-11-30-25(29)35-18)24(34)21(23(31)33)19-5-4-14(9-20(19)28)15-7-16(26)10-17(27)8-15/h2-11H,12H2,1H3
AFKNVATUCCAXMQ-UHFFFAOYSA-N
CC1=CC=CN2C(=O)[C-](C(=O)[N+](CC3=CN=C(F)S3)=C12)C1=C(F)C=C(C=C1)C1=CC(Cl)=CC(F)=C1
C25H15ClF3N3O2S
null
null
3-{3'-chloro-3,5'-difluoro-[1,1'-biphenyl]-4-yl}-1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-9-methyl-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C12H19NOS.ClH/c1-10(13-7-3-2-4-8-13)12(14)11-6-5-9-15-11;/h5-6,9-10,12,14H,2-4,7-8H2,1H3;1H/t10-,12+;/m0./s1
AFKPCIYTHHVZNH-XOZOLZJESA-N
Cl.C[C@@H]([C@@H](O)C1=CC=CS1)N1CCCCC1
C12H20ClNOS
null
null
(1R,2S)-2-(piperidin-1-yl)-1-(thiophen-2-yl)propan-1-ol hydrochloride
null
null
null
InChI=1S/C11H17NO/c1-4-6-11(10-12,7-5-2)8-9-13-3/h4-5H,1-2,6-9H2,3H3
AFKVOHYOZGHGSP-UHFFFAOYSA-N
COCCC(CC=C)(CC=C)C#N
C11H17NO
COCCC(CC=C)(CC=C)C#N
2-(2-methoxyethyl)-2-prop-2-enylpent-4-enenitrile
2-(2-methoxyethyl)-2-(prop-2-en-1-yl)pent-4-enenitrile
null
null
null
InChI=1S/C9H7BrClN3O/c1-2-3-13-8(15)7-4-6(10)5-14(7)12-9(13)11/h2,4-5H,1,3H2
AFKWYNJTUXBRQD-UHFFFAOYSA-N
C=CCN1C(=O)C2=CC(=CN2N=C1Cl)Br
C9H7BrClN3O
C=CCN1C(=O)C2=CC(=CN2N=C1Cl)Br
6-bromo-2-chloro-3-prop-2-enylpyrrolo[2,1-f][1,2,4]triazin-4-one
6-bromo-2-chloro-3-(prop-2-en-1-yl)-3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
null
null
null
InChI=1S/C22H23F3N6O3S/c1-3-35(33,34)20-19(28-18-9-15(10-27-31(18)20)14-7-5-4-6-8-14)30-13(2)16-11-26-17(22(23,24)25)12-29(16)21(30)32/h9-12,14H,3-8H2,1-2H3
AFKXFNGMTYZECA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C1CCCCC1)N1C(C)=C2C=NC(=CN2C1=O)C(F)(F)F
C22H23F3N6O3S
null
null
2-[7-cyclohexyl-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-6-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyrazin-3-one
null
null
null
InChI=1S/C30H30N4O4S/c1-19-8-12-24(13-9-19)39(36,37)34-22-10-11-23(34)16-21(15-22)26-18-32-28(38-2)17-25(26)30(35)33-27-7-3-5-20-6-4-14-31-29(20)27/h3-9,12-14,17-18,21-23H,10-11,15-16H2,1-2H3,(H,33,35)
AFKXKBXJYGRCAR-UHFFFAOYSA-N
COC1=NC=C(C2CC3CCC(C2)N3[S](=O)(=O)C2=CC=C(C)C=C2)C(=C1)C(=O)NC1=CC=CC2=C1N=CC=C2
C30H30N4O4S
COC1=NC=C(C2CC3CCC(C2)N3S(=O)(=O)C2=CC=C(C)C=C2)C(=C1)C(=O)NC1=CC=CC2=C1N=CC=C2
null
2-methoxy-5-[8-(4-methylbenzenesulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-(quinolin-8-yl)pyridine-4-carboxamide
null
null
null
InChI=1S/C14H19ClF3NOS/c1-2-3-4-5-6-7-8-19-13(20)11-9-10(12(15)21-11)14(16,17)18/h9H,2-8H2,1H3,(H,19,20)
AFKZXTTWCJHGOB-UHFFFAOYSA-N
CCCCCCCCNC(=O)C1=CC(=C(Cl)S1)C(F)(F)F
C14H19ClF3NOS
null
null
5-chloro-N-octyl-4-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C15H2Cl2F5N5/c16-6-2-1-4(24-26-6)7-5(3-23)25-27-15(17)8(7)9-10(18)12(20)14(22)13(21)11(9)19/h1-2H
AFLAMEPRLQAOME-UHFFFAOYSA-N
FC1=C(F)C(F)=C(C(F)=C1F)C1=C(Cl)N=NC(C#N)=C1C1=CC=C(Cl)N=N1
C15H2Cl2F5N5
null
null
6,6'-dichloro-5'-(2,3,4,5,6-pentafluorophenyl)-[3,4'-bipyridazine]-3'-carbonitrile
null
null
null
InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/i3D3,5D3
AFLFKFHDSCQHOL-OVJRARTCSA-N
[2H]C([2H])([2H])SC1=CC=C(C=C1)C(=O)C=CC1=CC(C)=C(OC(C)(C(O)=O)C([2H])([2H])[2H])C(C)=C1
C22H24O4S
null
null
2-[2,6-dimethyl-4-(3-{4-[(²H₃)methylsulfanyl]phenyl}-3-oxoprop-1-en-1-yl)phenoxy]-2-methyl(²H₃)propanoic acid
null
null
null
InChI=1S/C16H12Cl2O4.C14H15N.K/c1-8-2-3-9(14(15(19)20)16(21)22)6-12(8)11-5-4-10(17)7-13(11)18;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;/h2-7,14H,1H3,(H,19,20)(H,21,22);1-10,15H,11-12H2;
AFLFUTUZBARCNI-UHFFFAOYSA-N
[K].C(NCC1=CC=CC=C1)C1=CC=CC=C1.CC1=CC=C(C=C1C1=C(Cl)C=C(Cl)C=C1)C(C(O)=O)C(O)=O
C30H27Cl2KNO4
null
null
2-{2',4'-dichloro-6-methyl-[1,1'-biphenyl]-3-yl}propanedioic acid dibenzylamine potassium
null
null
null
InChI=1S/C27H33F2N3O2/c1-19-14-23-22-8-2-3-9-24(22)31-25(23)26(32(19)16-27(29)17-33-18-27)20-6-4-7-21(15-20)34-13-12-30-11-5-10-28/h2-4,6-9,15,19,26,30-31H,5,10-14,16-18H2,1H3/t19-,26-/m1/s1
AFLLEYDANXDWBB-NIYFSFCBSA-N
C[C@@H]1CC2=C([C@H](N1CC3(COC3)F)C4=CC(=CC=C4)OCCNCCCF)NC5=CC=CC=C25
C27H33F2N3O2
CC1CC2=C(C(N1CC3(COC3)F)C4=CC(=CC=C4)OCCNCCCF)NC5=CC=CC=C25
3-fluoro-N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
(2-{3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenoxy}ethyl)(3-fluoropropyl)amine
null
null
null
InChI=1S/C27H35FN2O3/c1-9-11-18-16(4)14-19-20(12-15(3)13-21(19)28)22(18)23-24(33-26(32)27(6,7)8)17(5)29-30(10-2)25(23)31/h12-13,16H,9-11,14H2,1-8H3
AFLLXXCUBOIVBZ-UHFFFAOYSA-N
CCCC1=C(C2=CC(C)=CC(F)=C2CC1C)C1=C(OC(=O)C(C)(C)C)C(C)=NN(CC)C1=O
C27H35FN2O3
null
null
1-ethyl-5-(5-fluoro-3,7-dimethyl-2-propyl-3,4-dihydronaphthalen-1-yl)-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C26H32Cl2FNS2/c1-5-7-23(10-8-18(3)6-2)32-26(30-22-9-11-25(29)19(4)14-22)12-13-31-24-16-20(27)15-21(28)17-24/h9,11-18,23H,5-8,10H2,1-4H3/b13-12+,30-26?
AFLMSCHGYBPESL-YSWKPCNTSA-N
CCCC(CCC(C)CC)SC(\C=C\SC1=CC(Cl)=CC(Cl)=C1)=NC1=CC(C)=C(F)C=C1
C26H32Cl2FNS2
null
null
(2E)-3-[(3,5-dichlorophenyl)sulfanyl]-N-(4-fluoro-3-methylphenyl)-1-[(7-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C31H40ClN7O3/c32-23-14-21(40)15-25(26(23)20-4-5-20)37-13-6-22-24(16-37)34-29(42-19-31-8-2-11-39(31)12-3-9-31)35-27(22)38-10-1-7-30(18-38)17-33-28(41)36-30/h14-15,20,40H,1-13,16-19H2,(H2,33,36,41)
AFLSXUBIWRUQGS-UHFFFAOYSA-N
C1CC2(CCCN2C1)COC3=NC4=C(CCN(C4)C5=C(C(=CC(=C5)O)Cl)C6CC6)C(=N3)N7CCCC8(C7)CNC(=O)N8
C31H40ClN7O3
C1CC2(CCCN2C1)COC3=NC4=C(CCN(C4)C5=C(C(=CC(=C5)O)Cl)C6CC6)C(=N3)N7CCCC8(C7)CNC(=O)N8
9-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
7-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-2-[(hexahydro-1H-pyrrolizin-7a-yl)methoxy]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,3,7-triazaspiro[4.5]decan-2-one
null
null
null
InChI=1S/C11H9F3N6O2S/c1-15-8(21)4-2-16-7(17-4)9-18-5(3-23-9)6-19-10(22-20-6)11(12,13)14/h3-4H,2H2,1H3,(H,15,21)(H,16,17)
AFLWMUWKZKJKRI-UHFFFAOYSA-N
CNC(=O)C1CN=C(N1)C1=NC(=CS1)C1=NOC(=N1)C(F)(F)F
C11H9F3N6O2S
null
null
N-methyl-2-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl}-4,5-dihydro-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C25H19F2N3O3/c1-2-14-4-3-5-19(8-14)30-21(16-9-17(26)11-18(27)10-16)13-29-22(25(30)33)24(32)20(12-28)23(31)15-6-7-15/h3-5,8-11,13,15,31H,2,6-7H2,1H3
AFLXXVMMCVRORP-UHFFFAOYSA-N
CCC1=CC=CC(=C1)N1C(=O)C(=NC=C1C1=CC(F)=CC(F)=C1)C(=O)C(C#N)=C(O)C1CC1
C25H19F2N3O3
null
null
3-cyclopropyl-2-[5-(3,5-difluorophenyl)-4-(3-ethylphenyl)-3-oxo-3,4-dihydropyrazine-2-carbonyl]-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C19H15BrF5N5O/c20-14-6-11(12-8-29-30(9-12)10-19(23,24)25)7-28-15(14)3-5-27-18(31)13-2-1-4-26-16(13)17(21)22/h1-2,4,6-9,17H,3,5,10H2,(H,27,31)
AFLYHRKYLBTJST-UHFFFAOYSA-N
FC(F)C1=C(C=CC=N1)C(=O)NCCC1=NC=C(C=C1Br)C1=CN(CC(F)(F)F)N=C1
C19H15BrF5N5O
FC(F)C1=C(C=CC=N1)C(=O)NCCC1=NC=C(C=C1Br)C1=CN(CC(F)(F)F)N=C1
null
N-(2-{3-bromo-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]pyridin-2-yl}ethyl)-2-(difluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C14H18ClN.ClH/c1-16-8-7-12-13(15)6-5-10-3-2-4-11(9-16)14(10)12;/h5-6,11H,2-4,7-9H2,1H3;1H/t11-;/m0./s1
AFMBHKZWYAIKIC-MERQFXBCSA-N
Cl.[H][C@]12CCCC3=CC=C(Cl)C(CCN(C)C1)=C23
C14H19Cl2N
null
null
(9R)-2-chloro-11-methyl-11-azatricyclo[7.4.1.0⁵,¹⁴]tetradeca-1(14),2,4-triene hydrochloride
null
null
null
InChI=1S/C14H9F4N5O3/c1-24-13-23-22-11(26-13)9-10(7(4-15)2-3-19-9)25-12-20-5-8(6-21-12)14(16,17)18/h2-3,5-6H,4H2,1H3
AFMBVLCUCUFSGL-UHFFFAOYSA-N
COC1=NN=C(O1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C(CF)=CC=N1
C14H9F4N5O3
null
null
2-{[4-(fluoromethyl)-2-(5-methoxy-1,3,4-oxadiazol-2-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C20H14ClF5N2O3/c1-9(2)31-20(29)10-4-3-5-12(22)11(10)8-30-13-6-7-28(27-13)19-17(25)15(23)14(21)16(24)18(19)26/h3-7,9H,8H2,1-2H3
AFMCDKIQAYZSIA-UHFFFAOYSA-N
CC(C)OC(=O)C1=C(COC2=NN(C=C2)C2=C(F)C(F)=C(Cl)C(F)=C2F)C(F)=CC=C1
C20H14ClF5N2O3
null
null
propan-2-yl 2-({[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-fluorobenzoate
null
null
null
InChI=1S/C25H24N10OS/c1-14-31-22(15-3-2-4-16(9-15)24-33-34-25(26)37-24)23(32-14)19(36)10-20-29-11-18(12-30-20)35-8-7-27-21(35)13-28-17-5-6-17/h2-4,7-9,11-12,17,28H,5-6,10,13H2,1H3,(H2,26,34)(H,31,32)
AFMCRSVFYSJMEX-UHFFFAOYSA-N
CC1=NC(C(=O)CC2=NC=C(C=N2)N2C=CN=C2CNC2CC2)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)S1
C25H24N10OS
null
null
1-{5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-methyl-1H-imidazol-4-yl}-2-(5-{2-[(cyclopropylamino)methyl]-1H-imidazol-1-yl}pyrimidin-2-yl)ethan-1-one
null
null
null
InChI=1S/C22H19FN2O4/c1-3-29-20(27)18(26)11-22(15-12-24-17-10-5-4-7-13(15)17)14-8-6-9-16(23)19(14)25(2)21(22)28/h4-10,12,24H,3,11H2,1-2H3/t22-/m1/s1
AFMDPABHDZCPMW-JOCHJYFZSA-N
CCOC(=O)C(=O)C[C@]1(C(=O)N(C)C2=C(F)C=CC=C12)C1=CNC2=CC=CC=C12
C22H19FN2O4
null
null
ethyl 3-[(3R)-7-fluoro-1-methyl-2-oxo-2,3-dihydro-1H,1'H-[3,3'-biindol]-3-yl]-2-oxopropanoate
null
null
null
InChI=1S/C33H26BF13O3PS/c1-12-8-14(3)31(15(4)9-12)51(32-16(5)10-13(2)11-17(32)6)18(7)34(50-52(48,49)33(45,46)47,19-21(35)25(39)29(43)26(40)22(19)36)20-23(37)27(41)30(44)28(42)24(20)38/h8-11,18H,1-7H3/q-1/p+1
AFMFJYGOISHTQY-UHFFFAOYSA-O
[H+].C[CH-](P(C1=C(C)C=C(C)C=C1C)C1=C(C)C=C(C)C=C1C)[B+3]([O-][S](=O)(=O)C(F)(F)F)([C-]1=C(F)C(F)=C(F)C(F)=C1F)[C-]1=C(F)C(F)=C(F)C(F)=C1F
C33H27BF13O3PS
null
null
hydrogen 1-({1-[bis(2,4,6-trimethylphenyl)phosphanyl]ethan-1-uid-1-yl}(2,3,4,5,6-pentafluorobenzen-1-uid-1-yl)(trifluoromethanesulfonyloxido)-λ¹-boranetriiumyl)-2,3,4,5,6-pentafluorobenzen-1-uide
null
null
null
InChI=1S/C19H14ClN5OS/c1-3-10-24(18(26)16-13(11-21)6-5-9-22-16)17-19(27-4-2)25-12-14(20)7-8-15(25)23-17/h1,5-9,12H,4,10H2,2H3
AFMGQHPCFXNNLZ-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(Cl)=CN12)N(CC#C)C(=O)C1=C(C=CC=N1)C#N
C19H14ClN5OS
null
null
N-[6-chloro-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-3-cyano-N-(prop-2-yn-1-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C20H18F2N6O3S2/c1-27-20(29)28(26-25-27)14-5-4-6-15(32-3)12(14)9-31-19-24-13(10-33-19)16-11(17(21)22)7-8-23-18(16)30-2/h4-8,10,17H,9H2,1-3H3
AFMGUXQZYVQDDZ-UHFFFAOYSA-N
COC1=C(C2=CSC(OCC3=C(C=CC=C3SC)N3N=NN(C)C3=O)=N2)C(=CC=N1)C(F)F
C20H18F2N6O3S2
null
null
1-{2-[({4-[4-(difluoromethyl)-2-methoxypyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-(methylsulfanyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23ClFN3O6S/c1-5-7-9-31-18(28)16(8-6-2)32-17(27)12-10-15(14(23)11-13(12)22)26-19(29)24(3)21(33)25(4)20(26)30/h5,7,10-11,16H,6,8-9H2,1-4H3/b7-5+/t16-/m0/s1
AFMMRQLJVVWILL-YERXGYGTSA-N
CCC[C@H](OC(=O)C1=C(Cl)C=C(F)C(=C1)N1C(=O)N(C)C(=S)N(C)C1=O)C(=O)OC\C=C\C
C21H23ClFN3O6S
null
null
(2E)-but-2-en-1-yl (2S)-2-[(E)-2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoyloxy]pentanoate
null
null
null
InChI=1S/C17H14F8N4O2/c1-29(28-5-4-16(20,21)22)14-11-9(13(19)31-14)2-3-10(18)12(11)30-15-26-6-8(7-27-15)17(23,24)25/h2-3,6-7,13-14,28H,4-5H2,1H3
AFMPMURHBKEYOD-UHFFFAOYSA-N
CN(NCCC(F)(F)F)C1OC(F)C2=CC=C(F)C(OC3=NC=C(C=N3)C(F)(F)F)=C12
C17H14F8N4O2
CN(NCCC(F)(F)F)C1OC(F)C2=CC=C(F)C(OC3=NC=C(C=N3)C(F)(F)F)=C12
null
2-({1,5-difluoro-3-[1-methyl-2-(3,3,3-trifluoropropyl)hydrazin-1-yl]-1,3-dihydro-2-benzofuran-4-yl}oxy)-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/2C29H41N2.C6H6.2Zr/c2*1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;1-2-4-6-5-3-1;;/h2*11-21H,1-10H3;1-6H;;/q2*-1;;2*+1
AFMQDLKRFUMUEA-UHFFFAOYSA-N
[Zr+]1234567[N](=C([CH-]C(=[N]1C1=C(C(C)C)C=CC=C1C(C)C)C)C)C1=C(C(C)C)C=CC=C1C(C)C.[Zr+]189%10%11%12%13[N](=C([CH-]C(=[N]1C1=C(C(C)C)C=CC=C1C(C)C)C)C)C1=C(C(C)C)C=CC=C1C(C)C.[CH]281=[CH]39[CH]4%10=[CH]5%11[CH]6%12=[CH]7%131
C64H88N4Zr2
null
null
null
null
null
null
InChI=1S/C17H22ClN5O/c1-17(2)8-12-5-4-11(10-23(12)16(24)21(17)3)15-20-9-13-14(18)19-6-7-22(13)15/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t11-,12+/m0/s1
AFMQWGZZGCRFLN-WEUYFXHZSA-N
[H][C@]12CC[C@@H](CN1C(=O)N(C)C(C)(C)C2)C1=NC=C2N1C=CN=C2Cl
C17H22ClN5O
null
null
(4aR,7S)-7-{8-chloroimidazo[1,5-a]pyrazin-3-yl}-2,3,3-trimethyl-octahydro-1H-pyrido[1,2-c]pyrimidin-1-one
null
null
null
InChI=1S/C25H23NO2/c1-4-23(27)18-9-14-22-21(15-18)25(24(28)26-22,19-10-5-16(2)6-11-19)20-12-7-17(3)8-13-20/h5-15H,4H2,1-3H3,(H,26,28)
AFMREGPWIOXNLK-UHFFFAOYSA-N
CCC(=O)C1=CC2=C(C=C1)NC(=O)C2(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C
C25H23NO2
CCC(=O)C1=CC2=C(C=C1)NC(=O)C2(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C
3,3-bis(4-methylphenyl)-5-propanoyl-1H-indol-2-one
3,3-bis(4-methylphenyl)-5-propanoyl-2,3-dihydro-1H-indol-2-one
{"alternativeParents":["CHEMONTID:0003671","CHEMONTID:0001091","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001146","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"ep":1}
null
InChI=1S/C17H15BrFN3OS/c1-10-7-21-17(22-8-10)23-13-5-4-12(19)16(18)15(13)14(6-20)24-9-11-2-3-11/h4-5,7-8,11,14H,2-3,9H2,1H3
AFMUZPMIBBBQHF-UHFFFAOYSA-N
CC1=CN=C(OC2=C(C(SCC3CC3)C#N)C(Br)=C(F)C=C2)N=C1
C17H15BrFN3OS
null
null
2-{2-bromo-3-fluoro-6-[(5-methylpyrimidin-2-yl)oxy]phenyl}-2-[(cyclopropylmethyl)sulfanyl]acetonitrile
null
null
null
InChI=1S/C22H24F4N6O3S/c1-13-12-28-20(29-15-6-5-7-16(11-15)35-22(25,26)19(23)24)30-18(13)14-8-9-27-17(10-14)31-36(33,34)32-21(2,3)4/h5-12,19,32H,1-4H3,(H,27,31)(H,28,29,30)
AFMVPNZMGVPISK-UHFFFAOYSA-N
CC1=CN=C(NC2=CC(OC(F)(F)C(F)F)=CC=C2)N=C1C1=CC=NC(N[S](=O)(=O)NC(C)(C)C)=C1
C22H24F4N6O3S
null
null
4-{2-[(tert-butylsulfamoyl)amino]pyridin-4-yl}-5-methyl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
null
null
null
InChI=1S/C25H23F3N4O5/c1-3-34-21-13-36-23(37-24(27)28)22(21)15-9-10-20(16(11-15)14-7-8-14)35-12-17-18(26)5-4-6-19(17)32-25(33)31(2)29-30-32/h4-6,9-11,13-14,24H,3,7-8,12H2,1-2H3
AFMYLHVOWJSATO-UHFFFAOYSA-N
CCOC1=COC(OC(F)F)=C1C1=CC(C2CC2)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C25H23F3N4O5
null
null
1-[2-({2-cyclopropyl-4-[2-(difluoromethoxy)-4-ethoxyfuran-3-yl]phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H31F3N2O4/c1-7-21-25(27(28,29)30)26(31-32(21)5)19-12-17(4)23(13-16(19)3)36-15-20-18(14-24(33)34-6)10-9-11-22(20)35-8-2/h9-13H,7-8,14-15H2,1-6H3
AFMZMJOLLKWMQY-UHFFFAOYSA-N
CCOC1=CC=CC(CC(=O)OC)=C1COC1=CC(C)=C(C=C1C)C1=NN(C)C(CC)=C1C(F)(F)F
C27H31F3N2O4
null
null
methyl 2-[3-ethoxy-2-({4-[5-ethyl-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2,5-dimethylphenoxy}methyl)phenyl]acetate
null
null
null
InChI=1S/C25H33Cl2NO3S/c1-5-7-22(25-23(29)12-18(13-24(25)30)11-17(4)32-6-2)28-31-15-16(3)10-19-8-9-20(26)14-21(19)27/h8-10,14,17-18,29H,5-7,11-13,15H2,1-4H3
AFNAGYZHHBMGNU-UHFFFAOYSA-N
CCCC(=NOCC(C)=CC1=C(Cl)C=C(Cl)C=C1)C1=C(O)CC(CC(C)SCC)CC1=O
C25H33Cl2NO3S
CCCC(=NOCC(C)=CC1=C(Cl)C=C(Cl)C=C1)C1=C(O)CC(CC(C)SCC)CC1=O
null
2-[1-({[3-(2,4-dichlorophenyl)-2-methylprop-2-en-1-yl]oxy}imino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C49H73N13O17/c1-23(2)38(46(76)59-33(16-17-37(68)69)42(72)54-21-36(67)57-34(44(74)56-25(4)48(78)79)20-28-10-14-30(66)15-11-28)61-40(70)24(3)55-47(77)39(26(5)64)62-45(75)35(22-63)60-43(73)32(7-6-18-53-49(51)52)58-41(71)31(50)19-27-8-12-29(65)13-9-27/h8-15,23-26,31-35,38-39,63-66H,6-7,16-22,50H2,1-5H3,(H,54,72)(H...
AFNALBQHWNTSNA-AOLGRYLPSA-N
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
C49H73N13O17
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]propanamido]-3-methylbutanamido]-4-[({[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]butanoic acid
null
null
null
InChI=1S/C22H9BrF7N5O/c23-18-19(33-16-4-1-10(8-34(16)18)17-14(25)6-12(24)7-31-17)35-9-32-15-3-2-11(5-13(15)20(35)36)21(26,27)22(28,29)30/h1-9H
AFNFHRPTCKDANS-UHFFFAOYSA-N
FC1=CC(F)=C(N=C1)C1=CN2C(C=C1)=NC(N1C=NC3=CC=C(C=C3C1=O)C(F)(F)C(F)(F)F)=C2Br
C22H9BrF7N5O
null
null
3-[3-bromo-6-(3,5-difluoropyridin-2-yl)imidazo[1,2-a]pyridin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C21H18F4N2O3S/c1-27-11-14(12-7-9-13(22)10-8-12)20(19(27)30,17(28)21(23,24)25)18(29)26-15-5-3-4-6-16(15)31-2/h3-10,14H,11H2,1-2H3,(H,26,29)
AFNSJKMPMAJYBT-UHFFFAOYSA-N
CSC1=C(NC(=O)C2(C(CN(C)C2=O)C2=CC=C(F)C=C2)C(=O)C(F)(F)F)C=CC=C1
C21H18F4N2O3S
null
null
4-(4-fluorophenyl)-1-methyl-N-[2-(methylsulfanyl)phenyl]-2-oxo-3-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C21H34O4S/c1-7-17(5)20(18(6)10-13-21(22)15(2)3)14-25-26(23,24)19-11-8-16(4)9-12-19/h7-9,11-12,15,17-18,20-22H,1,10,13-14H2,2-6H3
AFNYMGDQKJRBHA-UHFFFAOYSA-N
CC(C)C(O)CCC(C)C(CO[S](=O)(=O)C1=CC=C(C)C=C1)C(C)C=C
C21H34O4S
null
null
2,6,8-trimethyl-7-{[(4-methylbenzenesulfonyl)oxy]methyl}dec-9-en-3-ol
null
null
null
InChI=1S/C21H26F2O2/c1-2-3-11-19-18-15-10-9-13(12-16(15)21(19,22)23)17(18)20(24,25-19)14-7-5-4-6-8-14/h4-8,13,15-18,24H,2-3,9-12H2,1H3/t13-,15?,16-,17+,18-,19+,20+/m1/s1
AFNZGJDJWMGCCG-OCUYMLHTSA-N
[H]C12CC[C@]3([H])C[C@@]1([H])C(F)(F)[C@@]1(CCCC)O[C@@](O)(C4=CC=CC=C4)[C@]3([H])[C@@]21[H]
C21H26F2O2
[H]C12CCC3([H])CC1([H])C(F)(F)C1(CCCC)OC(O)(C4=CC=CC=C4)C3([H])C21[H]
null
(2R,3S,4R,6S,8R,10R)-6-butyl-7,7-difluoro-4-phenyl-5-oxatetracyclo[6.4.0.0²,⁶.0³,¹⁰]dodecan-4-ol
null
null
null
InChI=1S/C24H27N9O5/c1-4-26-13-22(35)32(2)16-11-27-21(28-12-16)9-19(34)18-7-14(10-29-24(36)37-3)30-33(18)15-5-6-17-20(8-15)38-31-23(17)25/h5-8,11-12,26H,4,9-10,13H2,1-3H3,(H2,25,31)(H,29,36)
AFOCAXJFSSBTIG-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CN=C(CC(=O)C2=CC(CNC(=O)OC)=NN2C2=CC=C3C(N)=NOC3=C2)N=C1
C24H27N9O5
null
null
methyl N-{[1-(3-amino-1,2-benzoxazol-6-yl)-5-(2-{5-[2-(ethylamino)-N-methylacetamido]pyrimidin-2-yl}acetyl)-1H-pyrazol-3-yl]methyl}carbamate
null
null
null
InChI=1S/C20H18N2O/c1-20(2)10-17(9-18(11-20)19(12-21)13-22)8-5-15-3-6-16(14-23)7-4-15/h3-9,14H,10-11H2,1-2H3
AFOHTXURJVUXAW-UHFFFAOYSA-N
CC1(C)CC(C=CC2=CC=C(C=O)C=C2)=CC(C1)=C(C#N)C#N
C20H18N2O
null
null
2-{3-[2-(4-formylphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene}propanedinitrile
null
null
null
InChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1...
AFOLBAYDTRBYBA-FZLOKUARSA-N
CCCCCCCCCCC[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)[C@@H](C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O
C64H114N10O17
CCCCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O
(4R)-5-[[(3S,6R,9S,12S,15R,18S,21R,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxytetradecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic ac...
(4R)-4-{[(3S,6R,9S,12S,15R,18S,21R,24R,25R)-21-[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxytetradecanamido]-4-methylpentanamido]butanoic acid
null
null
null
InChI=1S/C24H12BrF9N4O/c25-18-9-10-35-38(18)19-15(23(29,30)31)11-17(36-20(19)24(32,33)34)13-6-2-4-8-16(13)37-21(39)12-5-1-3-7-14(12)22(26,27)28/h1-11H,(H,37,39)
AFOMLYKBGLPIBI-UHFFFAOYSA-N
FC(F)(F)C1=CC(=NC(=C1N1N=CC=C1Br)C(F)(F)F)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C24H12BrF9N4O
null
null
N-{2-[5-(5-bromo-1H-pyrazol-1-yl)-4,6-bis(trifluoromethyl)pyridin-2-yl]phenyl}-2-(trifluoromethyl)benzamide
null
null
null