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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/C22H19F4N5O3S/c1-12(2)34-17-6-4-5-16(31-21(32)30(3)28-29-31)14(17)11-33-18-8-7-13(9-15(18)22(24,25)26)19-10-27-20(23)35-19/h4-10,12H,11H2,1-3H3
AHTLRWFFPNSVAX-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=CN=C(F)S1)C(F)(F)F
C22H19F4N5O3S
null
null
1-(2-{[4-(2-fluoro-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H19O2P/c26-28(19-11-3-1-4-12-19,20-13-5-2-6-14-20)27-25-23-17-9-7-15-21(23)22-16-8-10-18-24(22)25/h1-18,25H
AHTYKGASAZPHSZ-UHFFFAOYSA-N
O=[P](OC1C2=CC=CC=C2C2=CC=CC=C12)(C1=CC=CC=C1)C1=CC=CC=C1
C25H19O2P
null
null
9H-fluoren-9-yl diphenylphosphinate
null
null
null
InChI=1S/C23H13F6N5O4/c1-33-18(9-17(31-33)14-6-15(22(24,25)26)8-16(7-14)23(27,28)29)19-32-38-21(36)34(19)11-37-20(35)13-4-2-3-12(5-13)10-30/h2-9H,11H2,1H3
AHUAEYABMNKOIO-UHFFFAOYSA-N
CN1N=C(C=C1C1=NOC(=O)N1COC(=O)C1=CC(=CC=C1)C#N)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C23H13F6N5O4
null
null
(3-{3-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-1H-pyrazol-5-yl}-5-oxo-4,5-dihydro-1,2,4-oxadiazol-4-yl)methyl 3-cyanobenzoate
null
null
null
InChI=1S/C17H14ClNOS/c18-14-6-8-15(9-7-14)19-17-13(10-11-21-17)12-20-16-4-2-1-3-5-16/h1-9,12H,10-11H2/b13-12+,19-17-
AHUBBCHKSHEUAH-UGCNPXTRSA-N
ClC1=CC=C(C=C1)\N=C1/SCC/C/1=C\OC1=CC=CC=C1
C17H14ClNOS
null
null
(2Z,3E)-N-(4-chlorophenyl)-3-(phenoxymethylidene)thiolan-2-imine
null
null
null
InChI=1S/C20H24N4O4/c1-20(2,3)28-19(26)24-17(22)12-5-7-13(8-6-12)23-18(25)15-10-9-14(27-4)11-16(15)21/h5-11H,21H2,1-4H3,(H,23,25)(H2,22,24,26)
AHUFSVBULUIUHR-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(=N)C1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)OC)N
C20H24N4O4
CC(C)(C)OC(=O)NC(=N)C1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)OC)N
tert-butyl N-[4-[(2-amino-4-methoxybenzoyl)amino]benzenecarboximidoyl]carbamate
tert-butyl N-[4-(2-amino-4-methoxybenzamido)benzenecarboximidoyl]carbamate
null
null
null
InChI=1S/C23H24ClN3O4S/c1-16(28)27(32(30,31)19-9-6-17(24)7-10-19)18-8-11-21-20(14-18)23(2,3)15-22(29)26(21)13-5-4-12-25/h6-11,14H,4-5,13,15H2,1-3H3
AHUHALSOJYIMPC-UHFFFAOYSA-N
CC(=O)N(C1=CC=C2N(CCCC#N)C(=O)CC(C)(C)C2=C1)[S](=O)(=O)C1=CC=C(Cl)C=C1
C23H24ClN3O4S
CC(=O)N(C1=CC=C2N(CCCC#N)C(=O)CC(C)(C)C2=C1)S(=O)(=O)C1=CC=C(Cl)C=C1
null
N-(4-chlorobenzenesulfonyl)-N-[1-(3-cyanopropyl)-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]acetamide
null
null
null
InChI=1S/C11H11IN2O4/c1-2-18-11(17)10(16)14-8-4-3-6(12)5-7(8)9(13)15/h3-5H,2H2,1H3,(H2,13,15)(H,14,16)
AHUJEYSQWKOWIM-UHFFFAOYSA-N
CCOC(=O)C(=O)NC1=C(C=C(C=C1)I)C(=O)N
C11H11IN2O4
CCOC(=O)C(=O)NC1=C(C=C(C=C1)I)C(=O)N
ethyl 2-(2-carbamoyl-4-iodoanilino)-2-oxoacetate
ethyl [(2-carbamoyl-4-iodophenyl)carbamoyl]formate
null
{"ca":2,"cn":1,"ep":3,"jp":1,"us":6}
null
InChI=1S/C54H47N/c1-4-20-39-36(15-1)18-13-29-42(39)47-31-33-52(49-26-10-8-24-45(47)49)55(54-35-38-17-3-6-22-41(38)44-23-7-12-28-51(44)54)53-34-32-48(46-25-9-11-27-50(46)53)43-30-14-19-37-16-2-5-21-40(37)43/h3,6-14,17-19,22-23,28-35H,1-2,4-5,15-16,20-21,24-27H2/i3D,6D,7D,12D,17D,22D,23D,28D,35D
AHULVEKUZKIMQS-AEQODLMCSA-N
[2H]C1=C([2H])C2=C([2H])C(N(C3=C4CC=CCC4=C(C=C3)C3=C4CCCCC4=CC=C3)C3=C4CC=CCC4=C(C=C3)C3=C4CCCCC4=CC=C3)=C3C([2H])=C([2H])C([2H])=C([2H])C3=C2C([2H])=C1[2H]
C54H47N
null
null
N-{6',7'-dihydro-5H,5'H,8H,8'H-[1,1'-binaphthalen]-4-yl}-N-[(1,2,3,4,5,6,7,8,10-²H₉)phenanthren-9-yl]-6',7'-dihydro-5H,5'H,8H,8'H-[1,1'-binaphthalen]-4-amine
null
null
null
InChI=1S/C22H16F5N7O3S/c1-3-38(36,37)20-18(31-15-9-13(30-11-34(15)20)16-12(2)5-4-6-28-16)33-8-7-32-14(10-29-17(32)19(33)35)21(23,24)22(25,26)27/h4-11H,3H2,1-2H3
AHUNNWLNWPNIEY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)C1=C(C)C=CC=N1)N1C=CN2C(=CN=C2C1=O)C(F)(F)C(F)(F)F
C22H16F5N7O3S
CCS(=O)(=O)C1=C(N=C2C=C(N=CN12)C1=C(C)C=CC=N1)N1C=CN2C(=CN=C2C1=O)C(F)(F)C(F)(F)F
null
7-[3-(ethanesulfonyl)-7-(3-methylpyridin-2-yl)imidazo[1,2-c]pyrimidin-2-yl]-3-(1,1,2,2,2-pentafluoroethyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
null
null
null
InChI=1S/C98H142N24O27/c1-50(2)38-65(85(136)113-70(43-59-46-104-49-106-59)89(140)114-71(44-74(101)127)92(143)119-78(52(5)6)95(146)120-77(51(3)4)94(145)116-69(41-57-26-17-12-18-27-57)91(142)121-79(53(7)8)97(148)149)110-88(139)67(42-58-30-32-60(126)33-31-58)111-90(141)72(45-76(130)131)115-83(134)64(34-35-75(128)129)109-8...
AHUPDOQZRPYOOJ-JOERYXPTSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C...
C98H142N24O27
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]hexanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)...
null
null
null
InChI=1S/C47H83N13O12/c1-24(2)20-32(40(64)53-31(47(71)72)15-10-12-18-49)54-41(65)33(21-29-22-51-23-52-29)55-43(67)35(25(3)4)57-44(68)36(26(5)6)56-42(66)34-16-13-19-60(34)46(70)38(28(8)62)59-45(69)37(27(7)61)58-39(63)30(50)14-9-11-17-48/h22-28,30-38,61-62H,9-21,48-50H2,1-8H3,(H,51,52)(H,53,64)(H,54,65)(H,55,67)(H,56,66)...
AHUQERAHQJPKJI-FQKPEHTASA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C47H83N13O12
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]hexanoic acid
null
null
null
InChI=1S/C22H15NO3/c1-14-11-12-18-17(13-14)20(24)23-19-10-6-5-9-16(19)21(25)26-22(18,23)15-7-3-2-4-8-15/h2-13H,1H3
AHUSPKSMTXWXHH-UHFFFAOYSA-N
CC1=CC=C2C(=C1)C(=O)N1C3=CC=CC=C3C(=O)OC21C1=CC=CC=C1
C22H15NO3
CC1=CC=C2C(=C1)C(=O)N1C3=CC=CC=C3C(=O)OC21C1=CC=CC=C1
null
14-methyl-10-phenyl-9-oxa-1-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene-8,17-dione
null
null
null
InChI=1S/C22H23ClN4O3S/c1-31-20-8-6-18(7-9-20)29-11-10-19-12-21(26-30-19)22(28,13-27-15-24-14-25-27)16-2-4-17(23)5-3-16/h2-9,14-15,19,28H,10-13H2,1H3
AHUSWPNPZWLYDS-UHFFFAOYSA-N
CSC1=CC=C(OCCC2CC(=NO2)C(O)(CN2C=NC=N2)C2=CC=C(Cl)C=C2)C=C1
C22H23ClN4O3S
null
null
1-(4-chlorophenyl)-1-(5-{2-[4-(methylsulfanyl)phenoxy]ethyl}-4,5-dihydro-1,2-oxazol-3-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol
null
null
null
InChI=1S/C15H12F2N4O4S2/c1-24-8-4-19-15(20-5-8)25-11-3-9(27(2,22)23)6-18-12(11)10-7-26-14(21-10)13(16)17/h3-7,13H,1-2H3
AHUUXRWTEGFJOA-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC(=C2)[S](C)(=O)=O)C2=CSC(=N2)C(F)F)N=C1
C15H12F2N4O4S2
null
null
2-({2-[2-(difluoromethyl)-1,3-thiazol-4-yl]-5-methanesulfonylpyridin-3-yl}oxy)-5-methoxypyrimidine
null
null
null
InChI=1S/C20H25N7O2S4/c1-6-29-19(22-21-17(31-7-2)15-12-33-23-18(15)30-5)32-11-14-13(3)9-8-10-16(14)27-20(28)26(4)24-25-27/h8-10,12H,6-7,11H2,1-5H3
AHUWWPLZYVIOEK-UHFFFAOYSA-N
CCOC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(SCC)C1=CSN=C1SC
C20H25N7O2S4
null
null
1-[2-({[ethoxy({2-[(ethylsulfanyl)[3-(methylsulfanyl)-1,2-thiazol-4-yl]methylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H20F5N7O3S/c1-12-8-19(15(24(27,28)29)9-13(12)20-17(10-30)34(2)31-21(20)38-4)40-11-14-16(36-23(37)35(3)32-33-36)6-5-7-18(14)39-22(25)26/h5-9,22H,11H2,1-4H3
AHUXIUOGPXZKNG-UHFFFAOYSA-N
COC1=NN(C)C(C#N)=C1C1=CC(=C(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C24H20F5N7O3S
null
null
4-[4-({[2-(difluoromethoxy)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-2-methyl-5-(trifluoromethyl)phenyl]-3-methoxy-1-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C22H27N3O5S/c1-29-21-23-12-16(20(28)30-18-10-17(26)13-4-5-14(18)9-13)19(27)25(21)15-3-2-6-22(11-15)24-7-8-31-22/h10,12-15,24H,2-9,11H2,1H3
AHUZKBDZMBIQLI-UHFFFAOYSA-N
COC1=NC=C(C(=O)OC2=CC(=O)C3CCC2C3)C(=O)N1C1CCCC2(C1)NCCS2
C22H27N3O5S
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-methoxy-6-oxo-1-{1-thia-4-azaspiro[4.5]decan-7-yl}-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/2C32H33N2.C14H11N2.Ir/c2*1-7-32(8-2)29-27(21-14-10-9-11-15-21)33-30-24-17-13-12-16-23(24)25-18-22(20(3)4)19-26(31(32,5)6)28(25)34(29)30;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h2*9-16,18-20H,7-8H2,1-6H3;2-7,9-10H,1H3;/q2*-1;-3;+5/i2*5D3,6D3;1D3;
AHVCHSYNUXPSQV-HPXABBHKSA-N
C12=CC(=CC3=C1N1C4=[N]([Ir+5]56(=[C--]7N(C8=CC=CC=C8N7C([2H])([2H])[2H])C7=CC=CC=[C-]57)([C-]5=CC=CC2=C45)[C-]2=CC=CC4=C2C2=[N]6C(=C5C(C(C6=C(C4=CC(=C6)C(C)C)N25)(C([2H])([2H])[2H])C([2H])([2H])[2H])(CC)CC)C2=CC=CC=C2)C(=C1C(C3(C([2H])([2H])[2H])C([2H])([2H])[2H])(CC)CC)C1=CC=CC=C1)C(C)C
C78H77IrN6
null
null
null
null
null
null
InChI=1S/C33H45N3O3/c1-6-9-13-19-34-33(38)36-21-20-35-30(29(36)23(4)5)31(39-22-24-15-11-10-12-16-24)28(32(35)37)27-25(7-2)17-14-18-26(27)8-3/h10-12,14-18,23,29-30H,6-9,13,19-22H2,1-5H3,(H,34,38)
AHVIAHFBTXDXFS-UHFFFAOYSA-N
CCCCCNC(=O)N1CCN2C(C1C(C)C)C(OCC1=CC=CC=C1)=C(C2=O)C1=C(CC)C=CC=C1CC
C33H45N3O3
null
null
8-(benzyloxy)-7-(2,6-diethylphenyl)-6-oxo-N-pentyl-1-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C27H24O3/c1-28-20-8-4-17(5-9-20)27-24-12-7-18-14-21(29-2)11-13-23(18)26(24)15-19-6-10-22(30-3)16-25(19)27/h4-6,8-11,13-16H,7,12H2,1-3H3
AHVIEXHRCBAJRW-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2=C3C=C(C=CC3=CC4=C2CCC5=C4C=CC(=C5)OC)OC
C27H24O3
COC1=CC=C(C=C1)C2=C3C=C(C=CC3=CC4=C2CCC5=C4C=CC(=C5)OC)OC
3,9-dimethoxy-7-(4-methoxyphenyl)-5,6-dihydrobenzo[a]anthracene
3,9-dimethoxy-7-(4-methoxyphenyl)-5,6-dihydrotetraphene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0000023","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004150"],"substituents":["Arylnaphthalene lignan skeleton","Phenanthrene","Naphthalene","Phenoxy compound","Methoxybenzene","Phenol ether","An...
{"jp":2,"wo":1,"ep":2,"us":1}
null
InChI=1S/C24H26N8O3S/c1-30(2)13-22(33)31(3)16-7-5-15(6-8-16)28-24(34)20-12-21(36(4)35)29-32(20)17-9-10-18-19(11-17)26-14-27-23(18)25/h5-12,14H,13H2,1-4H3,(H,28,34)(H2,25,26,27)
AHVNJMKDVQLUSQ-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=CC=C(NC(=O)C2=CC(=NN2C2=CC3=C(C=C2)C(N)=NC=N3)[S](C)=O)C=C1
C24H26N8O3S
null
null
1-(4-aminoquinazolin-7-yl)-N-{4-[2-(dimethylamino)-N-methylacetamido]phenyl}-3-methanesulfinyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H18BrF8N5O4S/c1-3-6-32-41(38,39)19-17(33-16-5-4-11(23)9-35(16)19)36-10-34(2)14-8-15(13(24)7-12(14)18(36)37)40-22(30,31)20(25,26)21(27,28)29/h4-5,7-9,32H,3,6,10H2,1-2H3
AHVORWLXNXGIQR-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C2C=CC(Br)=CN12)N1CN(C)C2=CC(OC(F)(F)C(F)(F)C(F)(F)F)=C(F)C=C2C1=O
C22H18BrF8N5O4S
null
null
6-bromo-2-[6-fluoro-7-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-propylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C34H34ClN7O3/c1-41-21-36-19-32(41)22-6-9-27(10-7-22)39-33(43)29(40-34(44)31-12-13-38-42(31)2)18-26-17-24(8-11-28(26)35)23-4-3-5-25(16-23)30-20-45-15-14-37-30/h3-13,16-17,19,21,29-30,37H,14-15,18,20H2,1-2H3,(H,39,43)(H,40,44)/t29-,30-/m0/s1
AHVOSWBJHSXBGX-KYJUHHDHSA-N
CN1C=NC=C1C2=CC=C(C=C2)NC(=O)[C@H](CC3=C(C=CC(=C3)C4=CC(=CC=C4)[C@@H]5COCCN5)Cl)NC(=O)C6=CC=NN6C
C34H34ClN7O3
CN1C=NC=C1C2=CC=C(C=C2)NC(=O)C(CC3=C(C=CC(=C3)C4=CC(=CC=C4)C5COCCN5)Cl)NC(=O)C6=CC=NN6C
N-[(2S)-3-[2-chloro-5-[3-[(3R)-morpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
(2S)-3-{4-chloro-3'-[(3R)-morpholin-3-yl]-[1,1'-biphenyl]-3-yl}-N-[4-(1-methyl-1H-imidazol-5-yl)phenyl]-2-[(1-methyl-1H-pyrazol-5-yl)formamido]propanamide
null
null
null
InChI=1S/C27H56/c1-26(2)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27(3)4/h26-27H,5-25H2,1-4H3
AHVRMZWQBYFYEA-UHFFFAOYSA-N
CC(C)CCCCCCCCCCCCCCCCCCCCCC(C)C
C27H56
CC(C)CCCCCCCCCCCCCCCCCCCCCC(C)C
2,24-dimethylpentacosane
2,24-dimethylpentacosane
{"alternativeParents":[],"directParent":"CHEMONTID:0004474","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","substituents":["Saturated hydrocarbon","Aliphatic acyclic compound"],"superclass":"CHEMONTID:0002837"}
null
null
InChI=1S/2C21H15FN.C8H15N2.Ir/c2*1-2-14-3-5-16(6-4-14)21-19-10-8-15-7-9-17(22)13-20(15)18(19)11-12-23-21;1-6(7(2)9-4)8(3)10-5;/h2*3-5,7-13H,2H2,1H3;1-5H3;/q3*-1;+3
AHVWAGBZAOUOKA-UHFFFAOYSA-N
CCC1=CC=C2C3=C4C=CC5=CC=C(F)C=C5C4=CC=[N]3[Ir+3]345([C-]2=C1)[C-]1=CC(CC)=CC=C1C1=C2C=CC6=CC=C(F)C=C6C2=CC=[N]31.C[C-](C(C)=[N]4C)C(C)=[N]5C
C50H45F2IrN4
null
null
null
null
null
null
InChI=1S/C21H26ClNOS/c1-14(2)24-18-11-23-10-17(22)19(18)21(12-25-13-21)16-8-6-15(7-9-16)20(3,4)5/h6-11,14H,12-13H2,1-5H3
AHVWDJKDWSRJMX-UHFFFAOYSA-N
CC(C)OC1=CN=CC(Cl)=C1C1(CSC1)C1=CC=C(C=C1)C(C)(C)C
C21H26ClNOS
null
null
4-[3-(4-tert-butylphenyl)thietan-3-yl]-3-chloro-5-(propan-2-yloxy)pyridine
null
null
null
InChI=1S/C73H128N22O27/c1-9-37(8)58(95-62(110)41(18-12-15-23-76)83-68(116)47(29-56(105)106)86-59(107)38(77)24-34(2)3)72(120)92-49(32-97)69(117)84-40(17-11-14-22-75)61(109)91-48(31-96)70(118)90-46(28-53(80)101)67(115)89-45(27-52(79)100)66(114)88-44(26-51(78)99)65(113)85-42(19-20-55(103)104)63(111)94-57(36(6)7)71(119)81-...
AHVWKXVVAOOAKT-IJHJTBPOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
C73H128N22O27
null
null
(4S)-4-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido...
null
null
null
InChI=1S/C20H26I2S/c1-3-5-7-9-11-13-15-17-19(21)20(22)18(23-17)16-14-12-10-8-6-4-2/h3-12H2,1-2H3
AHVWQBNCHGBTHE-UHFFFAOYSA-N
CCCCCCC#CC1=C(I)C(I)=C(S1)C#CCCCCCC
C20H26I2S
null
null
3,4-diiodo-2,5-bis(oct-1-yn-1-yl)thiophene
null
null
null
InChI=1S/C29H40N2O/c1-7-8-9-13-16-25-26(23-17-19-24(20-18-23)28(2,3)4)30-31(27(25)32)29(5,6)21-22-14-11-10-12-15-22/h10-12,14-15,17-20,32H,7-9,13,16,21H2,1-6H3
AHVXBRMHMCDUJT-UHFFFAOYSA-N
CCCCCCC1=C(O)N(N=C1C1=CC=C(C=C1)C(C)(C)C)C(C)(C)CC1=CC=CC=C1
C29H40N2O
null
null
3-(4-tert-butylphenyl)-4-hexyl-1-(2-methyl-1-phenylpropan-2-yl)-1H-pyrazol-5-ol
null
null
null
InChI=1S/C30H34F2N8O5S/c1-6-38(5)46(43,44)37-23-8-7-22(31)24(25(23)32)26(41)21-17-34-27-20(21)13-18(14-33-27)19-15-35-28(36-16-19)39-9-11-40(12-10-39)29(42)45-30(2,3)4/h7-8,13-17,37H,6,9-12H2,1-5H3,(H,33,34)
AHVXISHCLRMPSC-UHFFFAOYSA-N
CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=C(N=C4)N5CCN(CC5)C(=O)OC(C)(C)C)F
C30H34F2N8O5S
CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=C(N=C4)N5CCN(CC5)C(=O)OC(C)(C)C)F
tert-butyl 4-[5-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]piperazine-1-carboxylate
tert-butyl 4-{5-[3-(3-{[ethyl(methyl)sulfamoyl]amino}-2,6-difluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl}piperazine-1-carboxylate
null
{"wo":2,"ep":2,"us":2}
null
InChI=1S/C14H19N3/c1-2-6-13-12(5-1)11-16-9-3-7-15-8-4-10-17(13)14(15)16/h1-2,5-6,14H,3-4,7-11H2
AHWAYVAMQURLFQ-UHFFFAOYSA-N
C1CN2CCCN3C2N(C1)CC1=CC=CC=C31
C14H19N3
C1CN2CCCN3C2N(C1)CC4=CC=CC=C43
null
1,9,13-triazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-2,4,6-triene
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0002389","CHEMONTID:0002448","CHEMONTID:0001236","CHEMONTID:0002927","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C17H26N4O5S/c1-9-7-27-14-11(19-16-18-6-10(22)20(16)8-25-5)13(23)21(14)12(9)15(24)26-17(2,3)4/h10-11,14,22H,6-8H2,1-5H3,(H,18,19)/t10-,11-,14-/m1/s1
AHWDDKSVJJZMBC-JTNHKYCSSA-N
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC1=NC[C@@H](O)N1COC)C(=O)OC(C)(C)C
C17H26N4O5S
[H]C12SCC(C)=C(N1C(=O)C2NC1=NCC(O)N1COC)C(=O)OC(C)(C)C
null
tert-butyl (6R,7R)-7-{[(5R)-5-hydroxy-1-(methoxymethyl)-4,5-dihydro-1H-imidazol-2-yl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
null
null
null
InChI=1S/C21H18N3O2.HI/c1-15-20(21(26)24(22-15)17-10-3-2-4-11-17)19(25)14-23-13-7-9-16-8-5-6-12-18(16)23;/h2-13,20H,14H2,1H3;1H/q+1;/p-1
AHWFAWODTZDZIY-UHFFFAOYSA-M
[I-].CC1=NN(C(=O)C1C(=O)C[N+]1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1
C21H18IN3O2
null
null
1-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-2-oxoethyl]quinolin-1-ium iodide
null
null
null
InChI=1S/C48H80N14O19/c1-7-23(4)37(61-47(79)38(24(5)64)59-33(67)19-52-41(73)31(20-63)58-46(78)39(25(6)65)62-40(72)27(50)16-26-17-51-21-54-26)45(77)56-29(12-14-35(70)71)43(75)60-36(22(2)3)44(76)53-18-32(66)55-28(11-13-34(68)69)42(74)57-30(48(80)81)10-8-9-15-49/h17,21-25,27-31,36-39,63-65H,7-16,18-20,49-50H2,1-6H3,(H,51,...
AHWGFECTAHHYNR-QBXCODNWSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C48H80N14O19
CCC(C)C(NC(=O)C(NC(=O)CNC(=O)C(CO)NC(=O)C(NC(=O)C(N)CC1=CN=CN1)C(C)O)C(C)O)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(O)=O)C(=O)NC(CCCCN)C(O)=O
null
(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-3-methylpentanamido]-4-carboxybutanamido]-3-methylbutanamido]acetamido}-4-carboxybutanamido]hexanoic acid
null
null
null
InChI=1S/C21H11Cl2F9N4O7S/c22-9-4-8(19(24,25)26)5-10(23)13(9)36-16(14(44(40)21(30,31)32)15(35-36)20(27,28)29)34-18(39)43-7-42-12(37)6-33-17(38)11-2-1-3-41-11/h1-5H,6-7H2,(H,33,38)(H,34,39)
AHWGXJOJCNCKOV-UHFFFAOYSA-N
FC(F)(F)C1=NN(C(NC(=O)OCOC(=O)CNC(=O)C2=CC=CO2)=C1[S](=O)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C21H11Cl2F9N4O7S
null
null
[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]methyl 2-[(furan-2-yl)formamido]acetate
null
null
null
InChI=1S/C26H27BrN4O3S/c1-16-6-7-17-4-2-3-5-19(17)26(16)13-21(30-34-26)22-15-35-25(29-22)18-8-10-31(11-9-18)24(32)12-23-20(27)14-28-33-23/h2-5,14-16,18H,6-13H2,1H3/t16?,26-/m0/s1
AHWGZJBSGMQQCR-TZHIXCAUSA-N
CC1CCC2=CC=CC=C2[C@]11CC(=NO1)C1=CSC(=N1)C1CCN(CC1)C(=O)CC1=C(Br)C=NO1
C26H27BrN4O3S
null
null
2-(4-bromo-1,2-oxazol-5-yl)-1-(4-{4-[(1S)-2-methyl-3,4-dihydro-2H,3'H-spiro[naphthalene-1,2'-[1,5]oxazol]-4'-yl]-1,3-thiazol-2-yl}piperidin-1-yl)ethan-1-one
null
null
null
InChI=1S/C38H24N4O/c1-4-10-25(11-5-1)31-22-30-33(23-40-31)43-32-20-21-39-38(35(30)32)29-18-16-26(17-19-29)34-36(27-12-6-2-7-13-27)41-24-42-37(34)28-14-8-3-9-15-28/h1-24H
AHWIUGRVUGNFCE-UHFFFAOYSA-N
O1C2=CC=NC(=C2C2=CC(=NC=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C(N=CN=C1C1=CC=CC=C1)C1=CC=CC=C1
C38H24N4O
null
null
3-[4-(4,6-diphenylpyrimidin-5-yl)phenyl]-12-phenyl-8-oxa-4,11-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C27H31FO3/c1-4-18-12-20(19-7-5-9-22(28)13-19)11-17(2)25(18)26-23(29)14-27(3,15-24(26)30)21-8-6-10-31-16-21/h5,7,9,11-13,21,29H,4,6,8,10,14-16H2,1-3H3
AHWJBOMSJRNVPB-UHFFFAOYSA-N
CCC1=C(C(C)=CC(=C1)C1=CC(F)=CC=C1)C1=C(O)CC(C)(CC1=O)C1CCCOC1
C27H31FO3
null
null
2-{3-ethyl-3'-fluoro-5-methyl-[1,1'-biphenyl]-4-yl}-3-hydroxy-5-methyl-5-(oxan-3-yl)cyclohex-2-en-1-one
null
null
null
InChI=1S/C19H21Cl2N5OS/c1-4-14(10-6-5-7-10)26-18-17(22-19(26)28-3)16(23-25-24-18)11-8-13(21)15(27-2)9-12(11)20/h8-10,14H,4-7H2,1-3H3
AHWLTYZNBRSARY-UHFFFAOYSA-N
CCC(C1CCC1)N1C(SC)=NC2=C(N=NN=C12)C1=C(Cl)C=C(OC)C(Cl)=C1
C19H21Cl2N5OS
null
null
7-(1-cyclobutylpropyl)-4-(2,5-dichloro-4-methoxyphenyl)-6-(methylsulfanyl)-7H-imidazo[4,5-d][1,2,3]triazine
null
null
null
InChI=1S/C22H23F5N6O5S/c1-3-7-32-18(35)14(10-28-20(32)38-11-21(23,24)22(25,26)27)16-19(39(36,37)4-2)33-15(31-16)8-13(9-29-33)30-17(34)12-5-6-12/h8-10,12H,3-7,11H2,1-2H3,(H,30,34)
AHWOOOAMWDTKAR-UHFFFAOYSA-N
CCCN1C(OCC(F)(F)C(F)(F)F)=NC=C(C2=C(N3N=CC(NC(=O)C4CC4)=CC3=N2)[S](=O)(=O)CC)C1=O
C22H23F5N6O5S
null
null
N-[3-(ethanesulfonyl)-2-[6-oxo-2-(2,2,3,3,3-pentafluoropropoxy)-1-propyl-1,6-dihydropyrimidin-5-yl]imidazo[1,2-b]pyridazin-7-yl]cyclopropanecarboxamide
null
null
null
InChI=1S/C14H17F3N4O2/c1-3-23-13(14(15,16)17)8-21(2)12(20-11(18)22)19-10-7-5-4-6-9(10)13/h4-7H,3,8H2,1-2H3,(H3,18,19,20,22)/t13-/m0/s1
AHWXQHLUZKMSAW-ZDUSSCGKSA-N
CCO[C@]1(CN(C)C(NC(N)=O)=NC2=CC=CC=C12)C(F)(F)F
C14H17F3N4O2
CCOC1(CN(C)C(NC(N)=O)=NC2=CC=CC=C12)C(F)(F)F
null
[(5R)-5-ethoxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C18H19NO/c20-18-13-17(15-9-5-2-6-10-15)16(11-12-19-18)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,19,20)/t16-,17-/m0/s1
AHWXTGRSEZEUCD-RXQGYGPJSA-N
O=C1C[C@H]([C@@H](CCN1)C1=CC=CC=C1)C1=CC=CC=C1
C18H19NO
null
null
(4R,5R)-4,5-diphenylazepan-2-one
null
null
null
InChI=1S/C34H39N7O3/c1-7-32(42)36-27-20-28(31(44-6)21-30(27)40(4)19-18-39(2)3)37-34-35-22-26(23-12-14-25(43-5)15-13-23)33(38-34)41-17-16-24-10-8-9-11-29(24)41/h7-15,20-22H,1,16-19H2,2-6H3,(H,36,42)(H,35,37,38)
AHWYGYOVRLBFIP-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CN=C(NC2=C(OC)C=C(N(C)CCN(C)C)C(NC(=O)C=C)=C2)N=C1N1CCC2=CC=CC=C12
C34H39N7O3
null
null
N-(5-{[4-(2,3-dihydro-1H-indol-1-yl)-5-(4-methoxyphenyl)pyrimidin-2-yl]amino}-2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxyphenyl)prop-2-enamide
null
null
null
InChI=1S/C24H29BrN2O3/c1-6-8-17-12-11-16-10-9-15(5)13-18(16)19(17)20-21(30-24(29)14(3)4)22(25)26-27(7-2)23(20)28/h9-10,13-14H,6-8,11-12H2,1-5H3
AHWYRMNWACNSCH-UHFFFAOYSA-N
CCCC1=C(C2=CC(C)=CC=C2CC1)C1=C(OC(=O)C(C)C)C(Br)=NN(CC)C1=O
C24H29BrN2O3
null
null
3-bromo-1-ethyl-5-(7-methyl-2-propyl-3,4-dihydronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C19H17N3O2/c1-12-8-21-17(22-9-12)24-14-5-3-4-13-15(14)19(11-20,16(13)23)10-18(2)6-7-18/h3-5,8-9H,6-7,10H2,1-2H3
AHXAVVYCPNEZQQ-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(=CC=C2)C(=O)C3(CC2(C)CC2)C#N)N=C1
C19H17N3O2
null
null
7-[(1-methylcyclopropyl)methyl]-5-[(5-methylpyrimidin-2-yl)oxy]-8-oxobicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
null
null
null
InChI=1S/C22H22Cl2FNS2/c1-14-9-17(23)11-19(10-14)27-8-7-22(28-13-15(2)16-3-4-16)26-18-5-6-20(24)21(25)12-18/h5-12,15-16H,3-4,13H2,1-2H3/b8-7+,26-22?
AHXDYNZGNBAMBF-JCCOJZMSSA-N
CC(CSC(\C=C\SC1=CC(C)=CC(Cl)=C1)=NC1=CC(F)=C(Cl)C=C1)C1CC1
C22H22Cl2FNS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-3-[(3-chloro-5-methylphenyl)sulfanyl]-1-[(2-cyclopropylpropyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C28H27BO2/c1-27(2)28(3,4)31-29(30-27)26-17-11-10-16-24(26)25-19-22(20-12-6-5-7-13-20)18-21-14-8-9-15-23(21)25/h5-19H,1-4H3/i10D,11D,16D,17D
AHXHLQTZADZLQR-LWWKWESZSA-N
[2H]C1=C([2H])C(B2OC(C)(C)C(C)(C)O2)=C(C([2H])=C1[2H])C1=CC(=CC2=C1C=CC=C2)C1=CC=CC=C1
C28H27BO2
[2H]C1=C([2H])C(B2OC(C)(C)C(C)(C)O2)=C(C([2H])=C1[2H])C1=CC(=CC2=C1C=CC=C2)C1=CC=CC=C1
null
4,4,5,5-tetramethyl-2-[2-(3-phenylnaphthalen-1-yl)(3,4,5,6-²H₄)phenyl]-1,3,2-dioxaborolane
null
null
null
InChI=1S/C13H12FN3O2S/c1-3-5-17-11(10-4-6-16(2)15-10)9(14)7-8(12(17)20)13(18)19/h3-4,6-7H,1,5H2,2H3,(H,18,19)
AHXJJSJBLGNUBA-UHFFFAOYSA-N
CN1C=CC(=N1)C1=C(F)C=C(C(O)=O)C(=S)N1CC=C
C13H12FN3O2S
null
null
5-fluoro-6-(1-methyl-1H-pyrazol-3-yl)-1-(prop-2-en-1-yl)-2-sulfanylidene-1,2-dihydropyridine-3-carboxylic acid
null
null
null
InChI=1S/C24H34N8/c1-3-13-27-23(25)29-15-11-19-9-7-17-5-6-18-8-10-20(32-22(18)21(17)31-19)12-16-30-24(26)28-14-4-2/h5-10H,3-4,11-16H2,1-2H3,(H3,25,27,29)(H3,26,28,30)
AHXNSCNFBMQHFJ-UHFFFAOYSA-N
CCCNC(=N)NCCC1=NC2=C3N=C(CCNC(=N)NCCC)C=CC3=CC=C2C=C1
C24H34N8
null
null
N-propyl-N'-(2-{9-[2-(N'-propylcarbamimidamido)ethyl]-1,10-phenanthrolin-2-yl}ethyl)guanidine
null
null
null
InChI=1S/C21H21N9OS2/c1-13-5-4-6-18(30-21(31)29(2)27-28-30)17(13)12-33-19(14-7-8-14)25-26-20(32-3)16-11-24-23-10-15(16)9-22/h4-6,10-11,14H,7-8,12H2,1-3H3
AHXQFHGTWCTYAK-UHFFFAOYSA-N
CSC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=CN=NC=C1C#N
C21H21N9OS2
null
null
5-({2-[cyclopropyl({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]hydrazin-1-ylidene}(methylsulfanyl)methyl)pyridazine-4-carbonitrile
null
null
null
InChI=1S/C16H12Cl4N2O2S/c17-9-7-21-14(22-8-9)25-12-3-1-2-10-11(23)6-15(24,13(10)12)4-5-16(18,19)20/h1-3,7-8,24H,4-6H2
AHXQXNLDWWDSEV-UHFFFAOYSA-N
OC1(CCC(Cl)(Cl)Cl)CC(=O)C2=CC=CC(SC3=NC=C(Cl)C=N3)=C12
C16H12Cl4N2O2S
null
null
4-[(5-chloropyrimidin-2-yl)sulfanyl]-3-hydroxy-3-(3,3,3-trichloropropyl)-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C20H25N5O4/c21-19(22)23-12-4-7-17(18(27)24-15-8-10-16(26)11-9-15)25-20(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,26H,4,7,12-13H2,(H,24,27)(H,25,28)(H4,21,22,23)/t17-/m0/s1
AHXRFUULESOVGZ-KRWDZBQOSA-N
NC(=N)NCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)NC1=CC=C(O)C=C1
C20H25N5O4
NC(=N)NCCCC(NC(=O)OCC1=CC=CC=C1)C(=O)NC1=CC=C(O)C=C1
null
benzyl N-[(1S)-4-carbamimidamido-1-[(4-hydroxyphenyl)carbamoyl]butyl]carbamate
null
null
null
InChI=1S/C24H17ClF4N4O/c1-2-16-9-11-31-33(16)21-8-5-14(12-19(21)25)17-13-15(26)6-7-20(17)32-23(34)22-18(24(27,28)29)4-3-10-30-22/h3-13H,2H2,1H3,(H,32,34)
AHXSRGATSZCVKH-UHFFFAOYSA-N
CCC1=CC=NN1C1=C(Cl)C=C(C=C1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC(F)=C1
C24H17ClF4N4O
null
null
N-[3'-chloro-4'-(5-ethyl-1H-pyrazol-1-yl)-5-fluoro-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C11H10N6O3/c12-11(15-17(19)20)14-13-9-6-5-7-3-1-2-4-8(7)10(9)16-18/h1-6,18H,(H3,12,14,15)
AHXUGJJOPVOHDY-UHFFFAOYSA-N
ON=C1C(C=CC2=CC=CC=C12)=NNC(=N)N[N](=O)=O
C11H10N6O3
null
null
N'-{[1-(hydroxyimino)-1,2-dihydronaphthalen-2-ylidene]amino}-N-nitroguanidine
null
null
null
InChI=1S/C21H20ClFN6O3S/c1-4-12-6-9-17(23)18(29-21(30)28(3)26-27-29)15(12)11-32-20-25-24-19(33-20)14-8-7-13(31-5-2)10-16(14)22/h6-10H,4-5,11H2,1-3H3
AHXUIXLACMZDTA-UHFFFAOYSA-N
CCOC1=CC(Cl)=C(C=C1)C1=NN=C(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2CC)S1
C21H20ClFN6O3S
null
null
1-[2-({[5-(2-chloro-4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]oxy}methyl)-3-ethyl-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H34ClN5O7S/c1-3-4-5-6-7-8-9-10-11-34-23(31)36-19(20(30)35-17-32-2)29-16-33-15-28(22(29)27-14-25)13-18-12-26-21(24)37-18/h12,19H,3-11,13,15-17H2,1-2H3/b27-22+
AHXVBVAATMKXDS-HPNDGRJYSA-N
CCCCCCCCCCOC(=O)OC(N1COCN(CC2=CN=C(Cl)S2)\C1=N/C#N)C(=O)OCOC
C23H34ClN5O7S
null
null
methoxymethyl 2-[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(cyanoimino)-1,3,5-oxadiazinan-3-yl]-2-{[(decyloxy)carbonyl]oxy}acetate
null
null
null
InChI=1S/C19H17IN6O4S/c1-2-31(28,29)19-16(23-14-7-6-13(20)24-26(14)19)25-10-22-15-12(18(25)27)8-9-21-17(15)30-11-4-3-5-11/h6-11H,2-5H2,1H3
AHYBXAFNUAFKRJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(I)=NN12)N1C=NC2=C(OC3CCC3)N=CC=C2C1=O
C19H17IN6O4S
null
null
8-cyclobutoxy-3-[3-(ethanesulfonyl)-6-iodoimidazo[1,2-b]pyridazin-2-yl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
null
null
null
InChI=1S/C18H13NO4.ClHO4/c1-23-17(20)10-16(18(21)22)19-11-12-6-2-3-7-13(12)14-8-4-5-9-15(14)19;2-1(3,4)5/h2-11H,1H3;(H,2,3,4,5)
AHYGHGJNTPZHGA-UHFFFAOYSA-N
[O-][Cl](=O)(=O)=O.COC(=O)C=C(C(O)=O)[N+]1=C2C=CC=CC2=C2C=CC=CC2=C1
C18H14ClNO8
null
null
5-(1-carboxy-3-methoxy-3-oxoprop-1-en-1-yl)phenanthridin-5-ium perchlorate
null
null
null
InChI=1S/C18H38O4/c19-15-17(21)13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)16-20/h17-22H,1-16H2
AHYIWEPOZXAJPL-UHFFFAOYSA-N
OCC(O)CCCCCCCCCCCCCCC(O)CO
C18H38O4
null
null
octadecane-1,2,17,18-tetrol
null
null
null
InChI=1S/C20H16BrCl3F2N2O3/c1-31-8-15(29)27-7-10-11(21)3-5-14(18(10)22)28-19(30)17-16(20(17,23)24)9-2-4-12(25)13(26)6-9/h2-6,16-17H,7-8H2,1H3,(H,27,29)(H,28,30)
AHYJXJZHHVPCMK-UHFFFAOYSA-N
COCC(=O)NCC1=C(Br)C=CC(NC(=O)C2C(C3=CC(F)=C(F)C=C3)C2(Cl)Cl)=C1Cl
C20H16BrCl3F2N2O3
null
null
N-{4-bromo-2-chloro-3-[(2-methoxyacetamido)methyl]phenyl}-2,2-dichloro-3-(3,4-difluorophenyl)cyclopropane-1-carboxamide
null
null
null
InChI=1S/C21H26N8O3S/c1-6-16(17-11-22-12-19(23-17)31-5)24-25-20(33-7-2)32-13-15-14(3)9-8-10-18(15)29-21(30)28(4)26-27-29/h8-12H,6-7,13H2,1-5H3
AHYKOVBUPPNFAT-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(CC)C1=NC(OC)=CN=C1
C21H26N8O3S
null
null
1-(2-{[(ethylsulfanyl)({2-[1-(6-methoxypyrazin-2-yl)propylidene]hydrazin-1-ylidene})methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H40N4O3.ClH/c1-33-24-12-11-20(19-25(24)34-2)26-22-9-5-6-10-23(22)27(32)31(29-26)21-13-17-30(18-14-21)16-8-4-3-7-15-28;/h5-6,11-12,19,21-23H,3-4,7-10,13-18,28H2,1-2H3;1H/t22-,23+;/m0./s1
AHYKVRPOMPKMRW-PEADMDKFSA-N
Cl.[H][C@@]12CC=CC[C@]1([H])C(=NN(C1CCN(CCCCCCN)CC1)C2=O)C1=CC(OC)=C(OC)C=C1
C27H41ClN4O3
COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)CCCCCCN)OC.Cl
(4aS,8aR)-2-[1-(6-aminohexyl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
(4aS,8aR)-2-[1-(6-aminohexyl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one hydrochloride
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000208","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004111","...
{"ca":1,"ep":1,"no":1,"us":1,"wo":1}
null
InChI=1S/C7H8F6O2/c1-15-3-2-4(14)5(6(8,9)10)7(11,12)13/h5H,2-3H2,1H3
AHYVNEPBZAWECW-UHFFFAOYSA-N
COCCC(=O)C(C(F)(F)F)C(F)(F)F
C7H8F6O2
null
null
1,1,1-trifluoro-5-methoxy-2-(trifluoromethyl)pentan-3-one
null
null
null
InChI=1S/C19H14BrN3O2/c1-24-11-3-5-17-13(7-11)18(14(8-21)19(22)25-17)15-9-23-16-4-2-10(20)6-12(15)16/h2-7,9,18,23H,22H2,1H3
AHYWPFNKKKSPQG-UHFFFAOYSA-N
COC1=CC=C2OC(N)=C(C#N)C(C3=CNC4=CC=C(Br)C=C34)C2=C1
C19H14BrN3O2
null
null
2-amino-4-(5-bromo-1H-indol-3-yl)-6-methoxy-4H-chromene-3-carbonitrile
null
null
null
InChI=1S/C15H17F3N2O2S/c16-15(17,18)13-6-7-19-10-12(13)14(21)20-8-9-23(22)11-4-2-1-3-5-11/h1-2,6-7,10-11H,3-5,8-9H2,(H,20,21)
AHZAVVMEEZWIBP-UHFFFAOYSA-N
FC(F)(F)C1=CC=NC=C1C(=O)NCC[S](=O)C1CCC=CC1
C15H17F3N2O2S
null
null
N-[2-(cyclohex-3-ene-1-sulfinyl)ethyl]-4-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C19H23N5O4S/c1-4-9-23-29(26,27)17-8-5-14(10-22-25)24-18(17)16-7-6-15(11-21-16)28-13-19(2,3)12-20/h5-8,10-11,23,25H,4,9,13H2,1-3H3
AHZCDZABFKJLDP-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C(C=NO)C=C1)C1=CC=C(OCC(C)(C)C#N)C=N1
C19H23N5O4S
null
null
5'-(2-cyano-2,2-dimethylethoxy)-6-[(hydroxyimino)methyl]-N-propyl-[2,2'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C21H23ClFNO5.C12H7BrClN5O/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;13-11-7-17-19(18-11)9-3-1-2-4-10(9)20-12-15-5-8(14)6-16-12/h10-11H,2-9,12H2,1H3;1-7H
AHZDOPQEFJHBBB-UHFFFAOYSA-N
ClC1=CN=C(OC2=C(C=CC=C2)N2N=CC(Br)=N2)N=C1.CCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O
C33H30BrCl2FN6O6
null
null
2-[2-(4-bromo-2H-1,2,3-triazol-2-yl)phenoxy]-5-chloropyrimidine; pentyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy]acetate
null
null
null
InChI=1S/C20H20ClFN4O2/c1-20(2,18-12(9-23-24-18)19(27)28-3)26-10-13(11-7-8-11)17(25-26)16-14(21)5-4-6-15(16)22/h4-6,9-11H,7-8H2,1-3H3,(H,23,24)
AHZGCHBLZJOEPG-UHFFFAOYSA-N
COC(=O)C1=CNN=C1C(C)(C)N1C=C(C2CC2)C(=N1)C1=C(Cl)C=CC=C1F
C20H20ClFN4O2
null
null
methyl 3-{2-[3-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1H-pyrazol-1-yl]propan-2-yl}-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C19H11F9N4O2/c20-11-5-9(19(26,27)28)1-2-13(11)32-15(33)7-14(34-8-18(23,24)25)17(31-32)30-10-3-4-29-12(6-10)16(21)22/h1-7,16H,8H2,(H,29,30,31)
AHZGGYCZDOXGCR-UHFFFAOYSA-N
FC(F)C1=CC(NC2=NN(C(=O)C=C2OCC(F)(F)F)C2=C(F)C=C(C=C2)C(F)(F)F)=CC=N1
C19H11F9N4O2
null
null
6-{[2-(difluoromethyl)pyridin-4-yl]amino}-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C42H38N4O2/c1-41(2)25-31-21-35-34(38(48)18-16-28-13-9-6-10-14-28)20-30(44-35)24-40-42(3,4)26-32(46-40)22-36-33(19-29(43-36)23-39(41)45-31)37(47)17-15-27-11-7-5-8-12-27/h5-24,43-44H,25-26H2,1-4H3/b17-15+,18-16+,29-23-,30-24?,31-21-,32-22?,35-21?,36-22-,39-23?,40-24-
AHZJCKLLDHRQRP-XGXHRFSJSA-N
CC1(C)CC2=N\C\1=C/C1=CC(C(=O)\C=C\C3=CC=CC=C3)=C(N1)\C=C1\CC(C)(C)C(\C=C3/N/C(=C\2)C(=C3)C(=O)\C=C\C2=CC=CC=C2)=N1
C42H38N4O2
CC1(C)CC2=NC1=CC1=CC(C(=O)C=CC3=CC=CC=C3)=C(N1)C=C1CC(C)(C)C(C=C3NC(=C2)C(=C3)C(=O)C=CC2=CC=CC=C2)=N1
null
(2E)-3-phenyl-1-{9,9,19,19-tetramethyl-14-[(2E)-3-phenylprop-2-enoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21)-nonaen-4-yl}prop-2-en-1-one
null
null
null
InChI=1S/C56H73NO4/c1-15-21-59-50-38-23-36-27-44(53(3,4)5)28-37(49(36)58)24-39-30-46(55(9,10)11)34-43(52(39)61-35-48-19-17-18-20-57-48)26-42-33-47(56(12,13)14)32-41(51(42)60-22-16-2)25-40(50)31-45(29-38)54(6,7)8/h17-20,27-34,58H,15-16,21-26,35H2,1-14H3
AHZJXQDWBLUFNK-UHFFFAOYSA-N
CCCOC1=C2CC3=CC(=CC(CC4=C(O)C(CC5=C(OCC6=CC=CC=N6)C(CC1=CC(=C2)C(C)(C)C)=CC(=C5)C(C)(C)C)=CC(=C4)C(C)(C)C)=C3OCCC)C(C)(C)C
C56H73NO4
CCCOC1=C2CC3=CC(=CC(CC4=C(O)C(CC5=C(OCC6=CC=CC=N6)C(CC1=CC(=C2)C(C)(C)C)=CC(=C5)C(C)(C)C)=CC(=C4)C(C)(C)C)=C3OCCC)C(C)(C)C
null
5,11,17,23-tetra-tert-butyl-27,28-dipropoxy-26-[(pyridin-2-yl)methoxy]pentacyclo[19.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-ol
null
null
null
InChI=1S/C21H25ClN2O6S/c1-31(29,30)21-19(22)23-15(20(28)24(21)10-11-5-3-2-4-6-11)18(27)14-16(25)12-7-8-13(9-12)17(14)26/h11-13,25H,2-10H2,1H3
AHZKTEALUUEHFB-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(Cl)N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N1CC1CCCCC1
C21H25ClN2O6S
null
null
5-chloro-1-(cyclohexylmethyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-methanesulfonyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C30H39ClN4O3.ClH/c1-3-35-20-24(22-9-6-7-10-27(22)35)28(36)11-5-4-8-14-34-15-12-21(13-16-34)19-33-30(37)23-17-25(31)26(32)18-29(23)38-2;/h6-7,9-10,17-18,20-21H,3-5,8,11-16,19,32H2,1-2H3,(H,33,37);1H
AHZMLSJPYKKLMM-UHFFFAOYSA-N
Cl.CCN1C=C(C(=O)CCCCCN2CCC(CNC(=O)C3=C(OC)C=C(N)C(Cl)=C3)CC2)C2=CC=CC=C12
C30H40Cl2N4O3
CCN1C=C(C2=CC=CC=C21)C(=O)CCCCCN3CCC(CC3)CNC(=O)C4=CC(=C(C=C4OC)N)Cl.Cl
4-amino-5-chloro-N-[[1-[6-(1-ethylindol-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
4-amino-5-chloro-N-({1-[6-(1-ethyl-1H-indol-3-yl)-6-oxohexyl]piperidin-4-yl}methyl)-2-methoxybenzamide hydrochloride
{"alternativeparents":["CHEMONTID:0003099","CHEMONTID:0004197","CHEMONTID:0000178","CHEMONTID:0004670","CHEMONTID:0002497","CHEMONTID:0003999","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:000225...
{"us":1}
null
InChI=1S/C18H19N3O4S/c1-3-21-18(23)15(12-19-21)17(22)14-8-7-13(20-9-5-6-10-20)11-16(14)26(24,25)4-2/h5-12,23H,3-4H2,1-2H3
AHZPINNWRXUDMB-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(C=C(C=C2)N2C=CC=C2)[S](=O)(=O)CC)=C1O
C18H19N3O4S
CCN1N=CC(C(=O)C2=C(C=C(C=C2)N2C=CC=C2)S(=O)(=O)CC)=C1O
null
4-[2-(ethanesulfonyl)-4-(1H-pyrrol-1-yl)benzoyl]-1-ethyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C21H21F3N2O5/c1-29-14-7-8-15(17(9-14)30-2)16-11-26-20(28)18(16)19(27)25-10-12-3-5-13(6-4-12)31-21(22,23)24/h3-9,16,18H,10-11H2,1-2H3,(H,25,27)(H,26,28)
AHZXUTROXHPYLK-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1)C1CNC(=O)C1C(=O)NCC1=CC=C(OC(F)(F)F)C=C1
C21H21F3N2O5
null
null
4-(2,4-dimethoxyphenyl)-2-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C20H13BrF9N3OS/c1-9-6-15(20(28,29)30)32-33(9)10-7-12(18(22,23)24)11(13(8-10)19(25,26)27)2-4-31-17(34)16-14(21)3-5-35-16/h3,5-8H,2,4H2,1H3,(H,31,34)
AHZZYWVQVSNYDM-UHFFFAOYSA-N
CC1=CC(=NN1C1=CC(=C(CCNC(=O)C2=C(Br)C=CS2)C(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C20H13BrF9N3OS
CC1=CC(=NN1C1=CC(=C(CCNC(=O)C2=C(Br)C=CS2)C(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
null
3-bromo-N-(2-{4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-2,6-bis(trifluoromethyl)phenyl}ethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C14H15FN4O6S2/c1-26(21,22)19-11-7-10(9(15)6-12(11)25-8-27(19,23)24)18-14(20)17-5-3-2-4-13(17)16-18/h6-7H,2-5,8H2,1H3
AIAAOJOHAPSFRQ-UHFFFAOYSA-N
C[S](=O)(=O)N1C2=CC(N3N=C4CCCCN4C3=O)=C(F)C=C2OC[S]1(=O)=O
C14H15FN4O6S2
null
null
6-fluoro-1-methanesulfonyl-7-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}-1,3-dihydro-4,2λ⁶,1-benzoxathiazine-2,2-dione
null
null
null
InChI=1S/C15H18ClN3O2S/c1-5-7-21-19-14(11(16)8-10(3)15(19)20)12-9-13(22-4)18(6-2)17-12/h5,8-9H,1,6-7H2,2-4H3
AIACGQGIKYVGJD-UHFFFAOYSA-N
CCN1N=C(C=C1SC)C1=C(Cl)C=C(C)C(=O)N1OCC=C
C15H18ClN3O2S
null
null
5-chloro-6-[1-ethyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-3-methyl-1-(prop-2-en-1-yloxy)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C24H25BN4O2/c1-16-15-17(2)28-24(27-16)29-23(26)22(18(3)30)19(4)31-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-15H,1-4H3,(H2,26,27,28,29)
AIACUKCDPSTXBX-UHFFFAOYSA-N
CC(=O)C(=C(C)OB(C1=CC=CC=C1)C1=CC=CC=C1)C(=N)NC1=NC(C)=CC(C)=N1
C24H25BN4O2
CC(=O)C(=C(C)OB(C1=CC=CC=C1)C1=CC=CC=C1)C(=N)NC1=NC(C)=CC(C)=N1
null
1-acetyl-1-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-1-en-2-yl diphenylborinate
null
null
null
InChI=1S/C19H16F3N3S2/c1-11(16-5-4-13(6-25-16)27-19(20,21)22)18-14(12-2-3-12)7-23-8-15(18)17-9-24-10-26-17/h4-12H,2-3H2,1H3
AIADFMZYFRLDRJ-UHFFFAOYSA-N
CC(C1=CC=C(SC(F)(F)F)C=N1)C1=C(C=NC=C1C1CC1)C1=CN=CS1
C19H16F3N3S2
null
null
3-cyclopropyl-5-(1,3-thiazol-5-yl)-4-(1-{5-[(trifluoromethyl)sulfanyl]pyridin-2-yl}ethyl)pyridine
null
null
null
InChI=1S/C10H8N2.C10H11O2.Br.Ni/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7-4-8(2)6-9(5-7)10(11)12-3;;/h1-8H;5-6H,1-3H3;;/q;2*-1;+2
AIAHMNNFQJNEGV-UHFFFAOYSA-N
COC(=O)C1=CC(C)=[C-](C(C)=C1)[Ni++]1([Br-])[N]2=CC=CC=C2C2=CC=CC=[N]12
C20H19BrN2NiO2
null
null
null
null
null
null
InChI=1S/C21H23NO5S/c1-25-16-9-5-14(6-10-16)19(21(28-4)22-13-18(23)27-3)20(24)15-7-11-17(26-2)12-8-15/h5-12,22H,13H2,1-4H3/b21-19+
AIALQVMNUGUAPP-XUTLUUPISA-N
COC(=O)CN\C(SC)=C(/C(=O)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
C21H23NO5S
COC(=O)CNC(SC)=C(C(=O)C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
methyl 2-[[(E)-2,3-bis(4-methoxyphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
methyl 2-{[(1E)-2,3-bis(4-methoxyphenyl)-1-(methylsulfanyl)-3-oxoprop-1-en-1-yl]amino}acetate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003670","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0004020","CHEMONTID:0003674","CHEMONTID:0003890","CHEMONTID:0000275","CHEMONTID:0003416","CHEMONTID:0001363","CHEMONTID:0001168","CHEMONTID:000326...
null
null
InChI=1S/C38H52N2O7SSi/c1-27-18-20-32(21-19-27)48(42,43)39-23-33-36(44-25-29-14-10-8-11-15-29)37(45-26-30-16-12-9-13-17-30)35-34(47-49(6,7)38(3,4)5)22-31(24-40(33)35)46-28(2)41/h8-21,31,33-37,39H,22-26H2,1-7H3/t31-,33-,34-,35-,36+,37+/m0/s1
AIAPNOMTUCUZNP-USAZUTJOSA-N
[H][C@]12[C@@H](OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H](CN[S](=O)(=O)C3=CC=C(C)C=C3)N1C[C@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)OC(C)=O
C38H52N2O7SSi
null
null
(1R,2R,3S,6S,8S,8aR)-1,2-bis(benzyloxy)-8-[(tert-butyldimethylsilyl)oxy]-3-[(4-methylbenzenesulfonamido)methyl]-octahydroindolizin-6-yl acetate
null
null
null
InChI=1S/C20H20Cl3N5O3S/c1-11-3-6-16(15-8-19-24-17(22)9-18(23)28(19)25-15)27(10-11)20(29)13-7-12(21)4-5-14(13)26-32(2,30)31/h4-5,7-9,11,16,26H,3,6,10H2,1-2H3/t11-,16-/m0/s1
AIARXSQLCIUTBW-ZBEGNZNMSA-N
C[C@H]1CC[C@H](N(C1)C(=O)C2=C(C=CC(=C2)Cl)NS(=O)(=O)C)C3=NN4C(=C3)N=C(C=C4Cl)Cl
C20H20Cl3N5O3S
CC1CCC(N(C1)C(=O)C2=C(C=CC(=C2)Cl)NS(=O)(=O)C)C3=NN4C(=C3)N=C(C=C4Cl)Cl
N-[4-chloro-2-[(2S,5S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
N-{4-chloro-2-[(2S,5S)-2-{5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl}-5-methylpiperidine-1-carbonyl]phenyl}methanesulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002621","CHEMONTID:0003099","CHEMONTID:0000038","CHEMONTID:0000178","CHEMONTID:0004390","CHEMONTID:0001099","CHEMONTID:0001893","CHEMONTID:0001030","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003890","CHEMONTID:0003137","CHEMONTID:0001664","CHEMONTID:000...
{"wo":1,"ep":2,"us":7}
null
InChI=1S/C20H16Cl2O3S/c1-2-10-7-15(12-8-11(21)3-4-13(12)22)26-18(10)17-14(23)9-16(24)20(5-6-20)19(17)25/h3-4,7-8,25H,2,5-6,9H2,1H3
AIASZKGYIOSAKX-UHFFFAOYSA-N
CCC1=C(SC(=C1)C1=C(Cl)C=CC(Cl)=C1)C1=C(O)C2(CC2)C(=O)CC1=O
C20H16Cl2O3S
null
null
7-[5-(2,5-dichlorophenyl)-3-ethylthiophen-2-yl]-8-hydroxyspiro[2.5]oct-7-ene-4,6-dione
null
null
null
InChI=1S/C12H12BF16O4.Na/c14-5(15)9(22,23)1-30-13(31-2-10(24,25)6(16)17,32-3-11(26,27)7(18)19)33-4-12(28,29)8(20)21;/h5-8H,1-4H2;/q-1;+1
AIAWDXXZLPPGEJ-UHFFFAOYSA-N
[Na+].FC(F)C(F)(F)C[O-][B+3]([O-]CC(F)(F)C(F)F)([O-]CC(F)(F)C(F)F)[O-]CC(F)(F)C(F)F
C12H12BF16NaO4
null
null
sodium 2,2,3,3-tetrafluoro-O-{tris[(2,2,3,3-tetrafluoropropyl)oxido]-λ¹-boranetriiumyl}propan-1-olate
null
null
null
InChI=1S/C67H42N2O/c1-2-18-43(19-3-1)48-22-7-13-31-60(48)69(47-37-39-52-51-25-6-12-30-58(51)67(59(52)42-47)56-28-10-4-23-49(56)50-24-5-11-29-57(50)67)63-34-17-33-62-66(63)55-27-8-14-32-61(55)68(62)46-21-16-20-44(40-46)45-36-38-54-53-26-9-15-35-64(53)70-65(54)41-45/h1-42H
AIAZEPCIZFYEOC-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C67H42N2O
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=CC(=C1)N1C2=CC=CC=C2C2=C(C=CC=C12)N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=C(C=CC=C1)C1=CC=CC=C1
null
N-{[1,1'-biphenyl]-2-yl}-9-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)-N-{9,9'-spirobi[fluoren]-2-yl}-9H-carbazol-4-amine
null
null
null
InChI=1S/C17H11F3N2O/c18-17(19,20)12-6-2-7-13(10-12)22-16(23)14-8-1-4-11-5-3-9-21-15(11)14/h1-10H,(H,22,23)
AIAZUDDFESWCGW-UHFFFAOYSA-N
C1=CC2=C(C(=C1)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=CC=C2
C17H11F3N2O
C1=CC2=C(C(=C1)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=CC=C2
N-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
N-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
{"alternativeParents":["CHEMONTID:0002553","CHEMONTID:0004551","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004712","intermediateNodes":[...
{"ca":1,"cn":1,"jp":1,"us":1}
null
InChI=1S/C48H37BN4O3/c1-47(2)48(3,4)56-49(55-47)37-25-35(24-36(26-37)46-52-44(30-14-7-5-8-15-30)51-45(53-46)31-16-9-6-10-17-31)41-21-13-20-40(50-41)34-22-23-42-38(28-34)39-27-32-18-11-12-19-33(32)29-43(39)54-42/h5-29H,1-4H3
AIBBYTQMOBPZCW-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC(=CC(=C1)C1=NC(=CC=C1)C1=CC=C2OC3=CC4=CC=CC=C4C=C3C2=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C48H37BN4O3
CC1(C)OB(OC1(C)C)C1=CC(=CC(=C1)C1=NC(=CC=C1)C1=CC=C2OC3=CC4=CC=CC=C4C=C3C2=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
null
2-[3-(6-{17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-13-yl}pyridin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C17H23N5O3/c1-24-15-7-12(4-5-14(15)25-10-16(18)23)8-22-6-2-3-13(9-22)17-19-11-20-21-17/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H2,18,23)(H,19,20,21)/t13-/m0/s1
AIBCJBQDFLVVID-ZDUSSCGKSA-N
COC1=C(C=CC(=C1)CN2CCC[C@@H](C2)C3=NC=NN3)OCC(=O)N
C17H23N5O3
COC1=C(C=CC(=C1)CN2CCCC(C2)C3=NC=NN3)OCC(=O)N
2-[2-methoxy-4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetamide
2-(2-methoxy-4-{[(3S)-3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetamide
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:000415...
null
null
InChI=1S/C26H26F2N4O3S/c1-4-15-6-5-7-21(32-26(33)31(2)29-30-32)19(15)13-35-22-11-10-17(12-18(22)16-8-9-16)24-23(34-3)20(14-36-24)25(27)28/h5-7,10-12,14,16,25H,4,8-9,13H2,1-3H3
AIBHTPIIBOZVCU-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(OC)C(=CS1)C(F)F)C1CC1
C26H26F2N4O3S
null
null
1-[2-({2-cyclopropyl-4-[4-(difluoromethyl)-3-methoxythiophen-2-yl]phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H23N3O5S/c1-14(2)10-11-24-18-12-16(30(27,28)29-15-6-4-3-5-7-15)8-9-17(18)23-21(26)19(24)13-20(22)25/h3-10,12,19H,11,13H2,1-2H3,(H2,22,25)(H,23,26)
AIBITYHDHCCRTB-UHFFFAOYSA-N
CC(C)=CCN1C(CC(N)=O)C(=O)NC2=CC=C(C=C12)[S](=O)(=O)OC1=CC=CC=C1
C21H23N3O5S
CC(C)=CCN1C(CC(N)=O)C(=O)NC2=CC=C(C=C12)S(=O)(=O)OC1=CC=CC=C1
null
phenyl 3-(carbamoylmethyl)-4-(3-methylbut-2-en-1-yl)-2-oxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonate
null
null
null
InChI=1S/4CH3.I2.Sn/c;;;;1-2;/h4*1H3;;
AIBJAEPREUXICS-UHFFFAOYSA-N
II.C[Sn](C)(C)C
C4H12I2Sn
null
null
diiodine; tetramethylstannane
null
null
null
InChI=1S/C21H23FN2/c1-15-20-17-9-6-10-18(22)21(17)24(19(20)12-13-23(15)2)14-11-16-7-4-3-5-8-16/h3-10,15H,11-14H2,1-2H3
AIBJZQOIBMEDRT-UHFFFAOYSA-N
CC1C2=C(CCN1C)N(C3=C2C=CC=C3F)CCC4=CC=CC=C4
C21H23FN2
CC1C2=C(CCN1C)N(C3=C2C=CC=C3F)CCC4=CC=CC=C4
6-fluoro-1,2-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
6-fluoro-1,2-dimethyl-5-(2-phenylethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
null
null
null
InChI=1S/C24H28N6O3S/c1-6-16-9-8-10-21(30-24(31)29(4)26-27-30)19(16)15-34-23-14-20(25-28(23)3)18-12-11-17(33-7-2)13-22(18)32-5/h8-14H,6-7,15H2,1-5H3
AIBNPWLYFAAZFI-UHFFFAOYSA-N
CCOC1=CC(OC)=C(C=C1)C1=NN(C)C(SCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)=C1
C24H28N6O3S
null
null
1-[2-({[3-(4-ethoxy-2-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14ClFO6/c1-20-8-15(16(19)21-2)24-13-7-10(3-4-11(13)17)23-9-14-12(18)5-6-22-14/h3-8H,9H2,1-2H3
AIBQLXSUVPYPTA-UHFFFAOYSA-N
COC=C(OC1=CC(OCC2=C(F)C=CO2)=CC=C1Cl)C(=O)OC
C16H14ClFO6
null
null
methyl 2-{2-chloro-5-[(3-fluorofuran-2-yl)methoxy]phenoxy}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C26H24FN3O3.C2HF3O2/c27-19-4-1-3-18(11-19)16-6-8-17(9-7-16)24(32)30-20-12-26(13-20)14-21(15-26)33-25-22(23(28)31)5-2-10-29-25;3-2(4,5)1(6)7/h1-11,20-21H,12-15H2,(H2,28,31)(H,30,32);(H,6,7)
AIBQMRKJUOGBDT-UHFFFAOYSA-N
OC(=O)C(F)(F)F.NC(=O)C1=C(OC2CC3(CC(C3)NC(=O)C3=CC=C(C=C3)C3=CC(F)=CC=C3)C2)N=CC=C1
C28H25F4N3O5
null
null
2-[(6-{3'-fluoro-[1,1'-biphenyl]-4-amido}spiro[3.3]heptan-2-yl)oxy]pyridine-3-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C7H9NOS/c1-5-3-7(8-9)4-6(2)10-5/h3-4,9H,1-2H3
AIBRZYBBQKATNY-UHFFFAOYSA-N
CC1=CC(C=C(C)S1)=NO
C7H9NOS
null
null
N-(2,6-dimethyl-4H-thiopyran-4-ylidene)hydroxylamine
null
null
null
InChI=1S/C50H34NOP/c52-53(38-21-9-3-10-22-38,39-23-11-4-12-24-39)40-30-32-48-46(34-40)45-33-36(29-31-47(45)51(48)37-19-7-2-8-20-37)50-43-27-15-13-25-41(43)49(35-17-5-1-6-18-35)42-26-14-16-28-44(42)50/h1-34H
AICBTGOXJUHKMC-UHFFFAOYSA-N
O=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=C2C=CC=CC2=C(C2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=CC=C1
C50H34NOP
null
null
3-(diphenylphosphoroso)-9-phenyl-6-(10-phenylanthracen-9-yl)-9H-carbazole
null
null
null
InChI=1S/C16H10BrClN2O/c17-12-8-6-11(7-9-12)15-14(10-21)16(18)20(19-15)13-4-2-1-3-5-13/h1-10H
AICHCIHZEIVHLA-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C(=C(C(=N2)C3=CC=C(C=C3)Br)C=O)Cl
C16H10BrClN2O
C1=CC=C(C=C1)N2C(=C(C(=N2)C3=CC=C(C=C3)Br)C=O)Cl
3-(4-bromophenyl)-5-chloro-1-phenylpyrazole-4-carbaldehyde
3-(4-bromophenyl)-5-chloro-1-phenyl-1H-pyrazole-4-carbaldehyde
{"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0003213","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0003888","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","...
{"gb":1,"us":2}
null