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chemical-structure

Dataset card Data Studio Files
xet
 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/C23H29F3N8O4S/c1-7-37-20(16-11-27-33(13-36-6)19(16)14(2)3)28-29-21(38-23(24,25)26)39-12-17-15(4)9-8-10-18(17)34-22(35)32(5)30-31-34/h8-11,14H,7,12-13H2,1-6H3
ALZKEYWWDKCSDK-UHFFFAOYSA-N
CCOC(=NN=C(OC(F)(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=C(C(C)C)N(COC)N=C1
C23H29F3N8O4S
null
null
1-{2-[({[({ethoxy[1-(methoxymethyl)-5-(propan-2-yl)-1H-pyrazol-4-yl]methylidene}amino)imino](trifluoromethoxy)methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17ClN6O7S/c1-11(26)16(28)32-15(14(27)21-12-5-3-2-4-6-12)24-10-31-9-23(18(24)22-25(29)30)8-13-7-20-17(19)33-13/h2-7,15H,8-10H2,1H3,(H,21,27)/b22-18+
ALZQEHZBNFOQME-RELWKKBWSA-N
CC(=O)C(=O)OC(N1COCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O)C(=O)NC1=CC=CC=C1
C18H17ClN6O7S
null
null
[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinan-3-yl](phenylcarbamoyl)methyl 2-oxopropanoate
null
null
null
InChI=1S/C40H27NO2/c1-40(2)32-12-6-4-10-26(32)28-21-35-24(18-33(28)40)17-23-9-3-7-13-34(23)41(35)25-15-16-37-29(19-25)31-20-30-27-11-5-8-14-36(27)42-38(30)22-39(31)43-37/h3-16,18-22H,17H2,1-2H3
ALZUBHZACBODNU-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC3=C(CC4=CC=CC=C4N3C3=CC=C4OC5=CC6=C(C=C5C4=C3)C3=CC=CC=C3O6)C=C12
C40H27NO2
null
null
5-{10,14-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-6-yl}-11,11-dimethyl-5H,11H,13H-indeno[2,1-b]acridine
null
null
null
InChI=1S/C28H27N3/c1-2-16-30-24-14-8-7-13-22(24)23-15-19-31-25(21-11-5-3-6-12-21)20-26(28(31)27(23)30)29-17-9-4-10-18-29/h2-3,5-8,11-15,19-20H,1,4,9-10,16-18H2
ALZXQUPXVKLLOX-UHFFFAOYSA-N
C=CCN1C2=CC=CC=C2C2=C1C1=C(C=C(N1C=C2)C1=CC=CC=C1)N1CCCCC1
C28H27N3
null
null
1-[3-phenyl-11-(prop-2-en-1-yl)-11H-indolizino[8,7-b]indol-1-yl]piperidine
null
null
null
InChI=1S/C20H31NO2/c1-7-16-18(14-9-10-14)20(23-17(22)8-2)15(11-12(3)4)19(21-16)13(5)6/h12-14H,7-11H2,1-6H3
ALZYLCVCCVFAGD-UHFFFAOYSA-N
CCC(=O)OC1=C(CC(C)C)C(=NC(CC)=C1C1CC1)C(C)C
C20H31NO2
null
null
3-cyclopropyl-2-ethyl-5-(2-methylpropyl)-6-(propan-2-yl)pyridin-4-yl propanoate
null
null
null
InChI=1S/C15H17NO2/c1-9(2)15(3)13-12(14(17)18-15)10-7-5-6-8-11(10)16(13)4/h5-9H,1-4H3
ALZZAIFVMYIJJQ-UHFFFAOYSA-N
CC(C)C1(C)OC(=O)C2=C1N(C)C1=CC=CC=C21
C15H17NO2
CC(C)C1(C)OC(=O)C2=C1N(C)C1=CC=CC=C21
null
3,4-dimethyl-3-(propan-2-yl)-1H,3H,4H-furo[3,4-b]indol-1-one
null
null
null
InChI=1S/C23H26N6O5S2/c1-35(32)22-17-11-15-28(26-13-9-16(10-14-26)27-12-5-4-8-20(27)30)23(31)21(17)29(25-22)18-6-2-3-7-19(18)36(24,33)34/h2-8,12,16H,9-11,13-15H2,1H3,(H2,24,33,34)
AMADXJJPDFJIQK-UHFFFAOYSA-N
C[S](=O)C1=NN(C2=C1CCN(N1CCC(CC1)N1C=CC=CC1=O)C2=O)C1=C(C=CC=C1)[S](N)(=O)=O
C23H26N6O5S2
CS(=O)C1=NN(C2=C1CCN(N1CCC(CC1)N1C=CC=CC1=O)C2=O)C1=C(C=CC=C1)S(N)(=O)=O
null
2-{3-methanesulfinyl-7-oxo-6-[4-(2-oxo-1,2-dihydropyridin-1-yl)piperidin-1-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzene-1-sulfonamide
null
null
null
InChI=1S/C35H39N3O4S/c1-20-13-21(2)15-25(14-20)33-36-19-28(34(41)38(33)26-11-12-35(17-26)37-18-22(3)42-35)31(40)29-30(39)23-9-10-24(16-23)32(29)43-27-7-5-4-6-8-27/h4-8,13-15,19,22-24,26,32,37,39H,9-12,16-18H2,1-3H3
AMAHEZGIWJUCJC-UHFFFAOYSA-N
CC1CNC2(CCC(C2)N2C(=O)C(=CN=C2C2=CC(C)=CC(C)=C2)C(=O)C2=C(O)C3CCC(C3)C2SC2=CC=CC=C2)O1
C35H39N3O4S
null
null
2-(3,5-dimethylphenyl)-5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3-{2-methyl-1-oxa-4-azaspiro[4.4]nonan-7-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H31BO2/c1-16-10-9-14-20(16,15-13-17-11-7-6-8-12-17)21-22-18(2,3)19(4,5)23-21/h6-8,11-12,16H,9-10,13-15H2,1-5H3/t16-,20-/m1/s1
AMAJICNVXWSMKE-HUUFDIDOSA-N
C[C@@H]1CCC[C@]1(CCC1=CC=CC=C1)B1OC(C)(C)C(C)(C)O1
C20H31BO2
null
null
4,4,5,5-tetramethyl-2-[(1S,2R)-2-methyl-1-(2-phenylethyl)cyclopentyl]-1,3,2-dioxaborolane
null
null
null
InChI=1S/C20H31BO2/c1-16-10-9-14-20(16,15-13-17-11-7-6-8-12-17)21-22-18(2,3)19(4,5)23-21/h6-8,11-12,16H,9-10,13-15H2,1-5H3/t16-,20+/m1/s1/i1+1
AMAJICNVXWSMKE-IGZUPJQNSA-N
CC1(C)OB(OC1(C)C)[C@]1(CCC2=CC=CC=C2)CCC[C@H]1[13CH3]
C20H31BO2
null
null
4,4,5,5-tetramethyl-2-[(1R,2R)-2-(¹³C)methyl-1-(2-phenylethyl)cyclopentyl]-1,3,2-dioxaborolane
null
null
null
InChI=1S/C21H22ClFN2O2S/c1-3-28-9-8-27-20(26)11-18(15-4-6-17(22)7-5-15)19(12-24)16-10-14(2)21(23)25-13-16/h4-7,10,13,18-19H,3,8-9,11H2,1-2H3/t18-,19-/m1/s1
AMAUJGVCFBKQPD-RTBURBONSA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(F)C(C)=C1)C1=CC=C(Cl)C=C1
C21H22ClFN2O2S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-3-(4-chlorophenyl)-4-cyano-4-(6-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C22H29N3O3/c1-13-10-15-17-14(6-8-23-19(15)26)18(24-16(17)11-13)22(5)7-9-25(12-22)20(27)28-21(2,3)4/h10-11,24H,6-9,12H2,1-5H3,(H,23,26)
AMAUSMXNLLJGJD-UHFFFAOYSA-N
CC1=CC2=C3C(NC(=C3CCNC2=O)C2(C)CCN(C2)C(=O)OC(C)(C)C)=C1
C22H29N3O3
null
null
tert-butyl 3-methyl-3-{6-methyl-9-oxo-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4,6,8(13)-tetraen-2-yl}pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C15H21N3O3S/c1-4-17-8-5-12(21-13(19)15(3)6-7-15)18(14(17)20)11-9-10(2)22-16-11/h9,12H,4-8H2,1-3H3
AMAWSERXDPOERR-UHFFFAOYSA-N
CCN1CCC(OC(=O)C2(C)CC2)N(C2=NSC(C)=C2)C1=O
C15H21N3O3S
null
null
1-ethyl-3-(5-methyl-1,2-thiazol-3-yl)-2-oxo-1,3-diazinan-4-yl 1-methylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C93H152N26O26/c1-12-48(7)72(117-82(135)64(33-35-70(126)127)109-81(134)63(32-34-69(124)125)106-75(128)50(9)104-77(130)59(24-16-18-36-94)111-90(143)74(52(11)122)119-76(129)57(96)41-53-28-30-55(123)31-29-53)88(141)113-65(40-46(3)4)84(137)115-67(44-120)85(138)108-62(27-21-39-102-93(99)100)80(133)114-68(45-121)86(1...
AMAXWUPVKJWYMI-YXSQZZMHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]...
C93H152N26O26
null
null
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-car...
null
null
null
InChI=1S/C42H71N11O12/c1-10-22(7)32(51-38(60)30(20(3)4)49-35(57)26(43)15-25-16-44-19-45-25)40(62)47-27(17-54)36(58)50-31(21(5)6)39(61)52-33(23(8)11-2)41(63)53-14-12-13-29(53)37(59)46-24(9)34(56)48-28(18-55)42(64)65/h16,19-24,26-33,54-55H,10-15,17-18,43H2,1-9H3,(H,44,45)(H,46,59)(H,47,62)(H,48,56)(H,49,57)(H,50,58)(H,51...
AMAZLKMCARTCBV-VCTPLXCVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O
C42H71N11O12
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C20H18Br2F3N5O/c1-10-7-13(30-19(22)28-18(21)29-30)8-11(2)14(10)9-12(3)27-17(31)16-15(20(23,24)25)5-4-6-26-16/h4-8,12H,9H2,1-3H3,(H,27,31)
AMAZYZKGJUARGN-UHFFFAOYSA-N
CC(CC1=C(C)C=C(C=C1C)N1N=C(Br)N=C1Br)NC(=O)C1=C(C=CC=N1)C(F)(F)F
C20H18Br2F3N5O
null
null
N-{1-[4-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-2,6-dimethylphenyl]propan-2-yl}-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C52H35N3O/c1-4-15-38(16-5-1)53(43-28-27-36-32-48-46-24-11-13-26-51(46)56-52(48)33-37(36)31-43)41-21-14-22-42(34-41)54(39-17-6-2-7-18-39)44-29-30-50-47(35-44)45-23-10-12-25-49(45)55(50)40-19-8-3-9-20-40/h1-35H
AMBAAWNNQRWZOY-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC(=C5)N(C6=CC=CC=C6)C7=CC8=CC9=C(C=C8C=C7)C1=CC=CC=C1O9)C1=CC=CC=C12
C52H35N3O
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC(=C5)N(C6=CC=CC=C6)C7=CC8=CC9=C(C=C8C=C7)C1=CC=CC=C1O9)C1=CC=CC=C12
1-N-naphtho[3,2-b][1]benzofuran-8-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
N1-{17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-5-yl}-N1,N3-diphenyl-N3-(9-phenyl-9H-carbazol-3-yl)benzene-1,3-diamine
null
null
null
InChI=1S/C22H36F3NO/c1-17-18(2)26-19(3)20(21(17)27)15-13-11-9-7-5-4-6-8-10-12-14-16-22(23,24)25/h4-16H2,1-3H3,(H,26,27)
AMBCUNZUWXCVDN-UHFFFAOYSA-N
CC1=NC(C)=C(CCCCCCCCCCCCCC(F)(F)F)C(O)=C1C
C22H36F3NO
null
null
2,3,6-trimethyl-5-(14,14,14-trifluorotetradecyl)pyridin-4-ol
null
null
null
InChI=1S/C28H29ClF6N8O11S/c1-6-55(49)16-15(17-37-23(54-40-17)28(33,34)35)39-43(18-13(29)7-11(9-36-18)27(30,31)32)19(16)38-24(47)52-22(20(45)41-50-5)51-21(46)14-8-12(44)10-42(14)25(48)53-26(2,3)4/h7,9,12,14,22,44H,6,8,10H2,1-5H3,(H,38,47)(H,41,45)
AMBFLOGMPVHKMO-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)C(=O)NOC)N(N=C1C1=NOC(=N1)C(F)(F)F)C1=C(Cl)C=C(C=N1)C(F)(F)F
C28H29ClF6N8O11S
null
null
1-tert-butyl 2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(ethanesulfinyl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy](methoxycarbamoyl)methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C24H13N5/c1-2-8-20-17(5-1)21(28-13-27-20)14-11-18-15-6-3-9-25-23(15)29-22(18)19(12-14)16-7-4-10-26-24(16)29/h1-13H
AMBGBMMNVOEMET-UHFFFAOYSA-N
C1=CC2=C(C=C1)C(=NC=N2)C1=CC2=C3N(C4=NC=CC=C4C3=C1)C1=NC=CC=C21
C24H13N5
null
null
10-(quinazolin-4-yl)-1,3,17-triazapentacyclo[10.6.1.0²,⁷.0⁸,¹⁹.0¹³,¹⁸]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
null
null
null
InChI=1S/C19H20F3NO/c1-5-6-14-17(24)23-16-8-7-13(4)11-15(16)18(14,19(20,21)22)10-9-12(2)3/h5,7-8,11-12,14H,1,6H2,2-4H3,(H,23,24)
AMBIAQZRZPSHLL-UHFFFAOYSA-N
CC(C)C#CC1(C(CC=C)C(=O)NC2=CC=C(C)C=C12)C(F)(F)F
C19H20F3NO
null
null
6-methyl-4-(3-methylbut-1-yn-1-yl)-3-(prop-2-en-1-yl)-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C23H29N2.BrH/c1-14-9-16(3)22(17(4)10-14)24-13-25(21(8)20(24)7)23-18(5)11-15(2)12-19(23)6;/h9-13H,1-8H3;1H/q+1;/p-1
AMBMNTDFFQIGLC-UHFFFAOYSA-M
[Br-].CC1=C(C)[N+](=CN1C1=C(C)C=C(C)C=C1C)C1=C(C)C=C(C)C=C1C
C23H29BrN2
null
null
4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-3H-1λ⁵-imidazol-1-ylium bromide
null
null
null
InChI=1S/C21H15F2IN4S/c1-28-21(26-20(27-28)16-5-6-25-11-19(16)29-2)17-9-12(3-4-18(17)24)13-7-14(22)10-15(23)8-13/h3-11H,1-2H3
AMBNPKVCPMABSJ-UHFFFAOYSA-N
CSC1=CN=CC=C1C1=NN(C)C(=N1)C1=CC(=CC=C1I)C1=CC(F)=CC(F)=C1
C21H15F2IN4S
null
null
4-(5-{3',5'-difluoro-4-iodo-[1,1'-biphenyl]-3-yl}-1-methyl-1H-1,2,4-triazol-3-yl)-3-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C18H14F5N7O3S/c1-3-34(32,33)12-6-11(28-5-4-10(2)8-28)7-24-14(12)30-16(31)29-9-13(25-26-15(29)27-30)17(19,20)18(21,22)23/h4-9H,3H2,1-2H3
AMBNVXYOLKZIDK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=CC(C)=C1)N1N=C2N=NC(=CN2C1=O)C(F)(F)C(F)(F)F
C18H14F5N7O3S
null
null
2-[3-(ethanesulfonyl)-5-(3-methyl-1H-pyrrol-1-yl)pyridin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-2H,3H-[1,2,4]triazolo[3,4-c][1,2,4]triazin-3-one
null
null
null
InChI=1S/C24H31N3O/c1-4-5-6-7-10-20-14-13-19(2)23(17-20)28-16-15-27(3)24-21-11-8-9-12-22(21)25-18-26-24/h8-9,11-14,17-18H,4-7,10,15-16H2,1-3H3
AMBOUTUSKWGRMX-UHFFFAOYSA-N
CCCCCCC1=CC(=C(C=C1)C)OCCN(C)C2=NC=NC3=CC=CC=C32
C24H31N3O
CCCCCCC1=CC(=C(C=C1)C)OCCN(C)C2=NC=NC3=CC=CC=C32
N-[2-(5-hexyl-2-methylphenoxy)ethyl]-N-methylquinazolin-4-amine
N-[2-(5-hexyl-2-methylphenoxy)ethyl]-N-methylquinazolin-4-amine
null
null
null
InChI=1S/C9H13ClN2O2S2.ClH/c10-8-2-1-3-9(12-8)16(13,14)7-6-15-5-4-11;/h1-3H,4-7,11H2;1H
AMBPEEVVPRNTMT-UHFFFAOYSA-N
Cl.NCCSCC[S](=O)(=O)C1=CC=CC(Cl)=N1
C9H14Cl2N2O2S2
null
null
2-({2-[(6-chloropyridin-2-yl)sulfonyl]ethyl}sulfanyl)ethan-1-amine hydrochloride
null
null
null
InChI=1S/C24H26ClF3N2O3S/c1-16(17-6-5-7-18(25)12-17)34(32,33)29-19-8-9-21-20(13-19)23(10-3-2-4-11-23)14-22(31)30(21)15-24(26,27)28/h5-9,12-13,16,29H,2-4,10-11,14-15H2,1H3
AMBRIYVPIQBROQ-UHFFFAOYSA-N
CC(C1=CC(Cl)=CC=C1)[S](=O)(=O)NC1=CC=C2N(CC(F)(F)F)C(=O)CC3(CCCCC3)C2=C1
C24H26ClF3N2O3S
null
null
1-(3-chlorophenyl)-N-[2'-oxo-1'-(2,2,2-trifluoroethyl)-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-quinolin]-6'-yl]ethane-1-sulfonamide
null
null
null
InChI=1S/C25H30F3NS2/c1-4-5-6-18(2)7-8-19(3)31-25(29-22-12-9-20(26)10-13-22)15-16-30-24-17-21(27)11-14-23(24)28/h9-19H,4-8H2,1-3H3/b16-15+,29-25?
AMBTVBWKRSOBBU-URDLGWEVSA-N
CCCCC(C)CCC(C)SC(\C=C\SC1=C(F)C=CC(F)=C1)=NC1=CC=C(F)C=C1
C25H30F3NS2
null
null
(2E)-3-[(2,5-difluorophenyl)sulfanyl]-N-(4-fluorophenyl)-1-[(5-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H13F6N3O3S2/c1-2-33(30,31)15-7-13(18(20,21)22)9-27-17(15)28-4-3-11(6-16(28)29)12-5-14(10-26-8-12)32-19(23,24)25/h3-10H,2H2,1H3
AMBWYHCRDBEGST-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)N1C=CC(=CC1=O)C1=CN=CC(SC(F)(F)F)=C1
C19H13F6N3O3S2
null
null
1'-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-5-[(trifluoromethyl)sulfanyl]-1',2'-dihydro-[3,4'-bipyridin]-2'-one
null
null
null
InChI=1S/C17H8ClF6NO3/c18-8-3-7(6-25)4-9(5-8)28-11-2-1-10-13(12(11)14(19)20)16(26,27)17(23,24)15(10,21)22/h1-5,14,26-27H
AMBXWULUURDXOA-UHFFFAOYSA-N
C1=CC(=C(C2=C1C(C(C2(O)O)(F)F)(F)F)C(F)F)OC3=CC(=CC(=C3)C#N)Cl
C17H8ClF6NO3
C1=CC(=C(C2=C1C(C(C2(O)O)(F)F)(F)F)C(F)F)OC3=CC(=CC(=C3)C#N)Cl
3-chloro-5-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile
3-chloro-5-{[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxy-2,3-dihydro-1H-inden-5-yl]oxy}benzonitrile
null
null
null
InChI=1S/C25H19F4N3O2S3/c1-12(2)9-16-17(25(27,28)29)8-7-15(20(16)26)18-11-36-23(30-18)31-21(33)14-5-3-13(4-6-14)10-19-22(34)32-24(35)37-19/h3-8,10-12H,9H2,1-2H3,(H,30,31,33)(H,32,34,35)
AMCACEADEXTCOQ-UHFFFAOYSA-N
CC(C)CC1=C(C=CC(C2=CSC(NC(=O)C3=CC=C(C=C4SC(=S)NC4=O)C=C3)=N2)=C1F)C(F)(F)F
C25H19F4N3O2S3
null
null
N-{4-[2-fluoro-3-(2-methylpropyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
null
null
null
InChI=1S/2C25H18O5.8Cu.2NO3.8H2O/c2*1-16-12-19(23(28)14-21(26)17-8-4-2-5-9-17)25(30)20(13-16)24(29)15-22(27)18-10-6-3-7-11-18;;;;;;;;;2*2-1(3)4;;;;;;;;/h2*2-15,30H,1H3;;;;;;;;;;;8*1H2/q2*-2;8*+2;2*-1;;;;;;;;/p-10
AMCCJJXAVVKVMP-UHFFFAOYSA-D
CC1=CC2=C3[O-]4[Cu++]5678[O-][N](=O)=[O][Cu++]449%10[OH-]%11[Cu++]%12([OH-][Cu++]%11%11%13[O]=C([CH-]C%14=[O]%11[Cu++]%11%15([O-][N](=O)=[O][Cu++]%16%17%18([O-]%11C%11=C(C=C(C)C=C%14%11)C%11=[O]%16[Cu++]%14([OH-][Cu++]%16([O]=C([CH-]C(C3=C1)=[O]5%16)C1=CC=CC=C1)([OH-]%17%14)[OH-]6%18)[O]=C([CH-]%11)C1=CC=CC=C1)[OH-]7%1...
C50H42Cu8N2O24
null
null
6,22-dimethyl-30,47-dioxo-11,17,36,42-tetraphenyl-2,12λ³-dioxa-14λ³-oxa-16λ³-oxa-26λ⁴,28λ³-dioxa-29λ³-oxa-31λ³-oxa-33λ⁴-oxa-37λ³-oxa-39λ³-oxa-41λ³,44,45λ³-trioxa-46λ³-oxa-48λ³,50,52λ³,53λ⁴,54,55λ³,56λ⁴-heptaoxa-30λ⁵,47λ⁵-diaza-1-cupra-13-cupra-15-cupra-27,32-dicupra-38-cupra-40-cupra-49-cuprapentacosacyclo[23.3.15.6²⁰,...
null
null
null
InChI=1S/C16H10Cl2O3/c17-10-3-1-9(2-4-10)15(19)13-8-21-14-6-5-11(18)7-12(14)16(13)20/h1-7,13H,8H2
AMCFQLNSEXVJTM-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)C1COC2=CC=C(Cl)C=C2C1=O
C16H10Cl2O3
null
null
6-chloro-3-(4-chlorobenzoyl)-3,4-dihydro-2H-1-benzopyran-4-one
null
null
null
InChI=1S/C23H24Cl3N5O3S/c1-14-21(23(32)28-30-10-4-3-5-11-30)27-31(20-9-7-15(24)12-18(20)26)22(14)17-8-6-16(25)13-19(17)29-35(2,33)34/h6-9,12-13,29H,3-5,10-11H2,1-2H3,(H,28,32)
AMCISYGBOPVMMU-UHFFFAOYSA-N
CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=C(N[S](C)(=O)=O)C=C(Cl)C=C1
C23H24Cl3N5O3S
null
null
5-(4-chloro-2-methanesulfonamidophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C4H12NO2PS/c1-4-5-8(6,7-2)9-3/h4H2,1-3H3,(H,5,6)
AMCMOXVMJUUSQL-UHFFFAOYSA-N
CCN[P](=O)(OC)SC
C4H12NO2PS
CCNP(=O)(OC)SC
N-[methoxy(methylsulfanyl)phosphoryl]ethanamine
ethyl[methoxy(methylsulfanyl)phosphoryl]amine
{"alternativeparents":["CHEMONTID:0003260","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0001438","directparent":"CHEMONTID:0001438","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","substituents":["Sulfenyl com...
null
null
InChI=1S/C18H16Cl3N5O/c1-18(10-24-17(25-18)13(9-22)26-7-6-23-11-26)12-3-4-14(16(21)15(12)20)27-8-2-5-19/h2-7,11,24-25H,8,10H2,1H3
AMCMVLRBSDFMHY-UHFFFAOYSA-N
CC1(CNC(N1)=C(C#N)N1C=CN=C1)C1=C(Cl)C(Cl)=C(OCC=CCl)C=C1
C18H16Cl3N5O
null
null
2-(4-{2,3-dichloro-4-[(3-chloroprop-2-en-1-yl)oxy]phenyl}-4-methylimidazolidin-2-ylidene)-2-(1H-imidazol-1-yl)acetonitrile
null
null
null
InChI=1S/C29H22N2/c1-4-14-23(15-5-1)29(24-16-6-2-7-17-24)30-26-20-10-12-22-13-11-21-27(28(22)26)31(29)25-18-8-3-9-19-25/h1-21,30H
AMCNQOLEBWIMDY-UHFFFAOYSA-N
C1=CC=C(C=C1)C2(NC3=CC=CC4=C3C(=CC=C4)N2C5=CC=CC=C5)C6=CC=CC=C6
C29H22N2
C1=CC=C(C=C1)C2(NC3=CC=CC4=C3C(=CC=C4)N2C5=CC=CC=C5)C6=CC=CC=C6
2,2,3-triphenyl-1H-perimidine
1,2,2-triphenyl-2,3-dihydro-1H-perimidine
null
null
null
InChI=1S/C18H14ClFN2O2S/c19-15-8-7-13(11-14(15)12-5-6-12)17-9-10-21-22(17)25(23,24)18-4-2-1-3-16(18)20/h1-4,7-12H,5-6H2
AMCRBQOYUNZFDK-UHFFFAOYSA-N
FC1=C(C=CC=C1)[S](=O)(=O)N1N=CC=C1C1=CC(C2CC2)=C(Cl)C=C1
C18H14ClFN2O2S
null
null
5-(4-chloro-3-cyclopropylphenyl)-1-(2-fluorobenzenesulfonyl)-1H-pyrazole
null
null
null
InChI=1S/C7H11NO3/c1-2-11-7(10)5-8-4-3-6(8)9/h2-5H2,1H3
AMCWMYGQMHCDIS-UHFFFAOYSA-N
CCOC(=O)CN1CCC1=O
C7H11NO3
CCOC(=O)CN1CCC1=O
ethyl 2-(2-oxoazetidin-1-yl)acetate
ethyl 2-(2-oxoazetidin-1-yl)acetate
{"alternativeparents":["CHEMONTID:0000394","CHEMONTID:0001664","CHEMONTID:0001238","CHEMONTID:0000102","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000160","directparent":"CHEMONTID:0000170","intermediatenodes":[],"kingdom":...
{"ca":2,"ep":3,"gb":2,"jp":7,"us":4,"wo":1}
null
InChI=1S/C14H13ClN2/c15-13-8-4-5-11(9-13)10-17-14(16)12-6-2-1-3-7-12/h1-9H,10H2,(H2,16,17)
AMCWZTJNWRMWDN-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=NCC2=CC(=CC=C2)Cl)N
C14H13ClN2
C1=CC=C(C=C1)C(=NCC2=CC(=CC=C2)Cl)N
N'-[(3-chlorophenyl)methyl]benzenecarboximidamide
N-[(3-chlorophenyl)methyl]benzenecarboximidamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0003633","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Chlorobenzene","Aryl halide","Aryl chloride","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidami...
null
null
InChI=1S/C21H23N3O5/c1-26-15-4-5-16-17(12-15)23-21(22-16)14-3-6-18(19(11-14)27-2)29-13-20(25)24-7-9-28-10-8-24/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,23)
AMCZONLKJKTAOV-UHFFFAOYSA-N
COC1=CC2=C(C=C1)N=C(N2)C3=CC(=C(C=C3)OCC(=O)N4CCOCC4)OC
C21H23N3O5
COC1=CC2=C(C=C1)N=C(N2)C3=CC(=C(C=C3)OCC(=O)N4CCOCC4)OC
2-[2-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone
2-[2-methoxy-4-(6-methoxy-1H-1,3-benzodiazol-2-yl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
null
null
null
InChI=1S/C21H34S/c1-3-4-5-6-7-8-9-10-11-12-18-22-19-17-21-15-13-20(2)14-16-21/h13-17,19H,3-12,18H2,1-2H3/b19-17+
AMCZQYGTZYLHDM-HTXNQAPBSA-N
CCCCCCCCCCCCS\C=C\C1=CC=C(C)C=C1
C21H34S
null
null
1-[(E)-2-(dodecylsulfanyl)ethenyl]-4-methylbenzene
null
null
null
InChI=1S/C23H20O9/c1-12(24)28-11-21-23(15-4-6-16(29-13(2)25)18(9-15)27-3)32-19-8-14-5-7-22(26)31-17(14)10-20(19)30-21/h4-10,21,23H,11H2,1-3H3/t21-,23-/m0/s1
AMDAEXJBTQTEIZ-GMAHTHKFSA-N
COC1=C(OC(C)=O)C=CC(=C1)[C@@H]1OC2=C(O[C@H]1COC(C)=O)C=C1OC(=O)C=CC1=C2
C23H20O9
COC1=C(OC(C)=O)C=CC(=C1)C1OC2=C(OC1COC(C)=O)C=C1OC(=O)C=CC1=C2
null
[(2S,3S)-2-[4-(acetyloxy)-3-methoxyphenyl]-7-oxo-2H,3H,7H-[1,4]dioxino[2,3-g]chromen-3-yl]methyl acetate
null
null
null
InChI=1S/C23H28N8O6/c1-13-8-14(20-25-29-30-26-20)10-15(9-13)36-12-16-11-18(28-37-16)23(6-3-7-23)22(34)31(2)17(21(33)27-35)4-5-19(24)32/h8-11,17,35H,3-7,12H2,1-2H3,(H2,24,32)(H,27,33)(H,25,26,29,30)/t17-/m1/s1
AMDBLDKKMSZYNK-QGZVFWFLSA-N
CN([C@H](CCC(N)=O)C(=O)NO)C(=O)C1(CCC1)C1=NOC(COC2=CC(=CC(C)=C2)C2=NN=NN2)=C1
C23H28N8O6
CN(C(CCC(N)=O)C(=O)NO)C(=O)C1(CCC1)C1=NOC(COC2=CC(=CC(C)=C2)C2=NN=NN2)=C1
null
(2R)-N-hydroxy-2-{N-methyl-1-[1-(5-{[3-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]methyl}-1,2-oxazol-3-yl)cyclobutyl]formamido}pentanediamide
null
null
null
InChI=1S/C23H26N6O4S/c1-13-11-18(14(2)10-15(13)20-24-21(31-4)22(25-20)32-5)33-12-16-17(8-7-9-19(16)34-6)29-23(30)28(3)26-27-29/h7-11H,12H2,1-6H3,(H,24,25)
AMDMEQXYNMOIGY-UHFFFAOYSA-N
COC1=C(OC)N=C(N1)C1=CC(C)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1C
C23H26N6O4S
null
null
1-(2-{[4-(4,5-dimethoxy-1H-imidazol-2-yl)-2,5-dimethylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H22N2O4/c1-6-11-24-19-16(7-2)14-9-8-10-15(12-14)20(3)17(13-22-4)18(21)23-5/h1,8-10,12-13H,7,11H2,2-5H3/b17-13-,19-16+
AMDQPNOJYMMVGW-YTESSJFJSA-N
CC\C(=N/OCC#C)C1=CC=CC(=C1)N(C)C(=C/OC)\C(=O)OC
C18H22N2O4
null
null
methyl (2Z)-3-methoxy-2-[methyl({3-[(1E)-1-[(prop-2-yn-1-yloxy)imino]propyl]phenyl})amino]prop-2-enoate
null
null
null
InChI=1S/C25H18Cl2O8S/c1-9-4-6-11(7-5-9)13-21(32)24(36-8-12(28)29)15(25(33)34-3)14-19(30)16-20(31)17(26)10(2)18(27)23(16)35-22(13)14/h4-7,31-32H,8H2,1-3H3,(H,28,29)
AMDRCSLFXVHBTK-UHFFFAOYSA-N
COC(=O)C1=C2C(=O)C3=C(O)C(Cl)=C(C)C(Cl)=C3OC2=C(C(O)=C1SCC(O)=O)C1=CC=C(C)C=C1
C25H18Cl2O8S
null
null
2-{[5,7-dichloro-3,8-dihydroxy-1-(methoxycarbonyl)-6-methyl-4-(4-methylphenyl)-9-oxo-9H-xanthen-2-yl]sulfanyl}acetic acid
null
null
null
InChI=1S/C22H33FN4O3/c23-20-15-19(1-2-21(20)26-9-13-30-14-10-26)27(16-17-3-7-24-8-4-17)22(28)25-18-5-11-29-12-6-18/h1-2,15,17-18,24H,3-14,16H2,(H,25,28)
AMDRXWILPIESLF-UHFFFAOYSA-N
FC1=C(C=CC(=C1)N(CC1CCNCC1)C(=O)NC1CCOCC1)N1CCOCC1
C22H33FN4O3
C1CNCCC1CN(C2=CC(=C(C=C2)N3CCOCC3)F)C(=O)NC4CCOCC4
1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(oxan-4-yl)-1-(piperidin-4-ylmethyl)urea
3-[3-fluoro-4-(morpholin-4-yl)phenyl]-1-(oxan-4-yl)-3-[(piperidin-4-yl)methyl]urea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0002012","CHEMONTID:0001031","CHEMONTID:0000517","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0002228","CHEMONTID:0001517","CHEMONTID:0001831","CHEMONTID:000394...
{"wo":2}
null
InChI=1S/C26H28N4O2S.3ClH/c1-2-22(29(16-9-15-27)25(31)20-12-7-4-8-13-20)24-28-21-14-17-33-23(21)26(32)30(24)18-19-10-5-3-6-11-19;;;/h3-8,10-14,17,22H,2,9,15-16,18,27H2,1H3;3*1H
AMDVJWYSKZZIHV-UHFFFAOYSA-N
CCC(N(CCCN)C(=O)C1=CC=CC=C1)C1=NC2=C(SC=C2)C(=O)N1CC1=CC=CC=C1.Cl.Cl.Cl
C26H31Cl3N4O2S
null
null
N-(3-aminopropyl)-N-(1-{3-benzyl-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}propyl)benzamide trihydrochloride
null
null
null
InChI=1S/C18H25ClN2O5/c1-5-12(6-2)11-20-18(23)26-14-7-8-15(19)13(9-14)10-16(21-25-4)17(22)24-3/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,23)/b21-16+
AMDXYARNSAZPBE-LTGZKZEYSA-N
CCC(CC)CNC(=O)OC1=CC=C(Cl)C(C\C(=N/OC)C(=O)OC)=C1
C18H25ClN2O5
null
null
methyl (2E)-3-(2-chloro-5-{[(2-ethylbutyl)carbamoyl]oxy}phenyl)-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C20H24ClN3O2S2/c21-15-5-7-17(8-6-15)28-13-19(25)23-18(11-16-12-27-14-22-16)20(26)24-9-3-1-2-4-10-24/h5-8,12,14,18H,1-4,9-11,13H2,(H,23,25)/t18-/m0/s1
AMEDIQRLCGAZOG-SFHVURJKSA-N
ClC1=CC=C(SCC(=O)N[C@@H](CC2=CSC=N2)C(=O)N2CCCCCC2)C=C1
C20H24ClN3O2S2
ClC1=CC=C(SCC(=O)NC(CC2=CSC=N2)C(=O)N2CCCCCC2)C=C1
null
N-[(2S)-1-(azepan-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-[(4-chlorophenyl)sulfanyl]acetamide
null
null
null
InChI=1S/C25H18ClN3/c1-28-21-10-3-2-8-19(21)24-27-20-9-4-6-16-7-5-11-22(23(16)20)29(24)25(28)17-12-14-18(26)15-13-17/h2-15,25H,1H3
AMEDLYXBTPGXAA-UHFFFAOYSA-N
CN1C(N2C3=CC=CC4=C3C(=CC=C4)N=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1
C25H18ClN3
null
null
6-(4-chlorophenyl)-5-methyl-5H,6H-quinazolino[3,4-a]perimidine
null
null
null
InChI=1S/C25H34N4O3S/c1-6-10-32-25(23(30)31-5)13-19(24(2,3)4)15-28(17-25)16-21-12-18-11-20(14-26-22(18)33-21)29-9-7-8-27-29/h7-9,11-12,14,19H,6,10,13,15-17H2,1-5H3/t19-,25+/m1/s1
AMEKYFSBBMMVPX-CLOONOSVSA-N
CCCO[C@]1(C[C@H](CN(CC2=CC3=CC(=CN=C3S2)N2C=CC=N2)C1)C(C)(C)C)C(=O)OC
C25H34N4O3S
CCCOC1(CC(CN(CC2=CC3=CC(=CN=C3S2)N2C=CC=N2)C1)C(C)(C)C)C(=O)OC
null
methyl (3S,5S)-5-tert-butyl-3-propoxy-1-{[5-(1H-pyrazol-1-yl)thieno[2,3-b]pyridin-2-yl]methyl}piperidine-3-carboxylate
null
null
null
InChI=1S/C9H9BrN4O/c1-4-5-3-6(10)8(15)13-7(5)14-9(11-2)12-4/h3H,1-2H3,(H2,11,12,13,14,15)
AMERVLJNUFZZRC-UHFFFAOYSA-N
CC1=C2C=C(C(=O)NC2=NC(=N1)NC)Br
C9H9BrN4O
CC1=C2C=C(C(=O)NC2=NC(=N1)NC)Br
6-bromo-4-methyl-2-(methylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
6-bromo-4-methyl-2-(methylamino)-1H,7H-pyrido[2,3-d]pyrimidin-7-one
null
null
null
InChI=1S/C14H17NO2/c1-2-13(12-9-6-10-15-12)17-14(16)11-7-4-3-5-8-11/h2-5,7-8,12-13,15H,1,6,9-10H2/t12-,13?/m0/s1
AMESRXSAYBKNPS-UEWDXFNNSA-N
C=CC([C@@H]1CCCN1)OC(=O)C2=CC=CC=C2
C14H17NO2
C=CC(C1CCCN1)OC(=O)C2=CC=CC=C2
1-[(2S)-pyrrolidin-2-yl]prop-2-enyl benzoate
1-[(2S)-pyrrolidin-2-yl]prop-2-en-1-yl benzoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0000218","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzoate ester","Benzoyl","Pyrrolidine","Amino acid or derivatives","Carboxy...
{"us":1}
null
InChI=1S/C28H31ClF5N3O7S/c1-5-43-24(40)17-8-6-7-10-36(17)21(38)9-11-44-25(41)23(27(2,3)31)45-19-13-18(16(30)12-15(19)29)37-22(39)14-20(28(32,33)34)35(4)26(37)42/h12-14,17,23H,5-11H2,1-4H3
AMEYKCAFVPBIKC-UHFFFAOYSA-N
CCOC(=O)C1CCCCN1C(=O)CCOC(=O)C(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C(C)(C)F
C28H31ClF5N3O7S
null
null
ethyl 1-(3-{[2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-3-fluoro-3-methylbutanoyl]oxy}propanoyl)piperidine-2-carboxylate
null
null
null
InChI=1S/C21H28F2N6O3/c1-6-7-8-12-17(27-32-19(22)23)15(3)25-24-14(2)16-11-9-10-13-18(16)29-20(31-5)26-28(4)21(29)30/h9-11,13,19H,6-8,12H2,1-5H3/b24-14+,25-15+,27-17+
AMEZWOBSDJVDTP-OXDMDJOTSA-N
CCCCC\C(=N/OC(F)F)\C(\C)=N\N=C(/C)C1=C(C=CC=C1)N1C(OC)=NN(C)C1=O
C21H28F2N6O3
CCCCCC(=NOC(F)F)C(C)=NN=C(C)C1=C(C=CC=C1)N1C(OC)=NN(C)C1=O
null
4-{2-[(1E)-1-[(E)-2-[(3E)-3-[(difluoromethoxy)imino]octan-2-ylidene]hydrazin-1-ylidene]ethyl]phenyl}-3-methoxy-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C17H13BrF3N3O4S/c1-9(2)12-7-22-8-13(18)14(12)24-16(25)28-15(23-24)10-3-5-11(6-4-10)29(26,27)17(19,20)21/h3-9H,1-2H3
AMFDHNKWTVLRLP-UHFFFAOYSA-N
CC(C)C1=CN=CC(Br)=C1N1N=C(OC1=O)C1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F
C17H13BrF3N3O4S
null
null
3-[3-bromo-5-(propan-2-yl)pyridin-4-yl]-5-(4-trifluoromethanesulfonylphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/2C19H15.B12Cl12/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-1-2(14)3(1,15)5(1,17)6(1,18)4(1,2,16)8(2,20)7(2,3,19)9(3,5,21)11(5,6,23)10(4,6,8,22)12(7,8,9,11)24/h2*1-15H;/q2*+1;
AMFDSZMARMATIJ-UHFFFAOYSA-N
C1=CC=C(C=C1)[C+](C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)[C+](C1=CC=CC=C1)C1=CC=CC=C1.Cl[B]1234[B]567(Cl)[B]118(Cl)[B]229(Cl)[B]33%10(Cl)[B]454(Cl)[B]656(Cl)[B]711(Cl)[B]822(Cl)[B]933(Cl)[B]%1045(Cl)[B]6123Cl
C38H30B12Cl12
null
null
dodecachloro-1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶,7λ⁶,8λ⁶,9λ⁶,10λ⁶,11λ⁶,12λ⁶-nonadecacyclo[5.4.1.0¹,³.0¹,⁴.0²,⁶.0²,⁷.0²,¹².0³,⁵.0³,⁶.0⁴,⁹.0⁴,¹¹.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹⁰.0⁸,¹⁰.0⁹,¹¹.0¹⁰,¹².0¹¹,¹²]dodecaborane; bis(triphenylmethylium)
null
null
null
InChI=1S/C25H23F5N6O2/c1-17(24(38,12-34-15-31-14-32-34)21-10-7-19(26)11-22(21)27)3-2-4-18-5-8-20(9-6-18)35-16-33-36(23(35)37)13-25(28,29)30/h2,4-11,14-17,38H,3,12-13H2,1H3/b4-2+/t17-,24+/m0/s1
AMFDWKKBBDLBTO-MHKCKLCLSA-N
C[C@@H](C\C=C\C1=CC=C(C=C1)N1C=NN(CC(F)(F)F)C1=O)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
C25H23F5N6O2
CC(CC=CC1=CC=C(C=C1)N1C=NN(CC(F)(F)F)C1=O)C(O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
4-[4-[(E,4S,5R)-5-(2,4-difluorophenyl)-5-hydroxy-4-methyl-6-(1,2,4-triazol-1-yl)hex-1-enyl]phenyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
4-{4-[(1E,4S,5R)-5-(2,4-difluorophenyl)-5-hydroxy-4-methyl-6-(1H-1,2,4-triazol-1-yl)hex-1-en-1-yl]phenyl}-1-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C18H24ClN5O3/c1-4-24(11-12-6-5-7-13(10-12)26-2)9-8-21-17(25)14-18(27-3)23-16(20)15(19)22-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,20,23)(H,21,25)
AMFFOUYJVSBKDH-UHFFFAOYSA-N
CCN(CCNC(=O)C1=NC(Cl)=C(N)N=C1OC)CC1=CC(OC)=CC=C1
C18H24ClN5O3
null
null
5-amino-6-chloro-N-(2-{ethyl[(3-methoxyphenyl)methyl]amino}ethyl)-3-methoxypyrazine-2-carboxamide
null
null
null
InChI=1S/C24H30N2.Ag.ClH/c1-15(2)12-25-14-26(24-11-17(4)16(3)10-23(24)25)13-22-20(7)18(5)9-19(6)21(22)8;;/h9-11H,1,12-13H2,2-8H3;;1H/q;+1;/p-1
AMFIZRSAWBUKAX-UHFFFAOYSA-M
CC(=C)CN1C(=[Ag]Cl)N(CC2=C(C)C(C)=CC(C)=C2C)C2=CC(C)=C(C)C=C12 |c:10,14,17,t:21,24,27,(13.07,5.08,;11.54,5.24,;10.92,6.65,;10.64,4,;9.11,4.16,;8.08,3.01,;8.4,1.51,;8.72,,;6.67,3.64,;5.33,2.87,;4,3.64,;2.67,2.87,;2.67,1.33,;1.33,3.64,;,2.87,;1.33,5.18,;2.67,5.95,;2.67,7.49,;4,5.18,;5.33,5.95,;6.83,5.17,;5.8,6.32,;6.27,7...
C24H30AgClN2
CC(=C)CN1C(=[Ag]Cl)N(CC2=C(C)C(C)=CC(C)=C2C)C2=CC(C)=C(C)C=C12
null
chloro[5,6-dimethyl-1-(2-methylprop-2-en-1-yl)-3-[(2,3,5,6-tetramethylphenyl)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]silver
null
null
null
InChI=1S/C19H14ClF6N5O4S/c1-31-14(13(19(24,25)26)17(29-31)36(33,34)7-18(21,22)23)11-5-12(35-30-11)8-4-10(15(20)27-6-8)16(32)28-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,28,32)
AMFMGXZVZRDRSD-UHFFFAOYSA-N
CN1N=C(C(=C1C1=NOC(=C1)C1=CN=C(Cl)C(=C1)C(=O)NC1CC1)C(F)(F)F)[S](=O)(=O)CC(F)(F)F
C19H14ClF6N5O4S
null
null
2-chloro-N-cyclopropyl-5-{3-[1-methyl-3-(2,2,2-trifluoroethanesulfonyl)-4-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2-oxazol-5-yl}pyridine-3-carboxamide
null
null
null
InChI=1S/C24H19F5N4O3S/c1-2-37(35,36)23-21(33-10-9-31-13-17(24(27,28)29)12-18(31)22(33)34)30-19-11-16(7-8-32(19)23)14-3-5-15(6-4-14)20(25)26/h3-8,11-13,20H,2,9-10H2,1H3
AMFNNOZVTUZDKB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(C=C1)C(F)F)N1CCN2C=C(C=C2C1=O)C(F)(F)F
C24H19F5N4O3S
null
null
2-{7-[4-(difluoromethyl)phenyl]-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl}-7-(trifluoromethyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C38H55N9O10S.ClH/c1-24-16-18-28(19-17-24)58(55,56)46-37(40)41-21-9-14-29(44-32(48)25(2)39)35(51)47-22-10-15-31(47)34(50)43-26(3)33(49)45-30(36(52)53)13-7-8-20-42-38(54)57-23-27-11-5-4-6-12-27;/h4-6,11-12,16-19,25-26,29-31H,7-10,13-15,20-23,39H2,1-3H3,(H,42,54)(H,43,50)(H,44,48)(H,45,49)(H,52,53)(H3,40,41,46);1...
AMFOGVBBFLUGFC-OQJBQJIZSA-N
Cl.C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N[S](=O)(=O)C1=CC=C(C)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(O)=O
C38H56ClN9O10S
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-5-[N'-(4-methylbenzenesulfonyl)carbamimidamido]pentanoyl]pyrrolidin-2-yl]formamido}propanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoic acid hydrochloride
null
null
null
InChI=1S/C26H18N2O6/c1-32-19-13-11-18(12-14-19)23-15-24(30)28(27-16-21(29)17-7-3-2-4-8-17)26(34-23)25(31)20-9-5-6-10-22(20)33-26/h2-16H,1H3
AMFPZZIWFOQLOD-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC(=O)N(N=CC(=O)C2=CC=CC=C2)C2(OC3=CC=CC=C3C2=O)O1
C26H18N2O6
null
null
6'-(4-methoxyphenyl)-3'-[(2-oxo-2-phenylethylidene)amino]-3',4'-dihydro-3H-spiro[1-benzofuran-2,2'-[1,3]oxazine]-3,4'-dione
null
null
null
InChI=1S/C18H17F6NO4S/c1-3-30(26,27)15-7-5-11(28-2)8-13(15)14-6-4-12(9-25-14)29-10-17(20,21)16(19)18(22,23)24/h4-9,16H,3,10H2,1-2H3
AMFQKOXWVJJGGM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(OC)C=C1)C1=CC=C(OCC(F)(F)C(F)C(F)(F)F)C=N1
C18H17F6NO4S
null
null
2-[2-(ethanesulfonyl)-5-methoxyphenyl]-5-(2,2,3,4,4,4-hexafluorobutoxy)pyridine
null
null
null
InChI=1S/C26H32F2N6O4/c1-4-10-38-18-6-9-23(35)33(14-18)15-22-25(30-31-32(22)3)20-7-8-21(19(5-2)29-20)34-13-17(11-24(36)37)12-26(27,28)16-34/h6-9,14,17H,4-5,10-13,15-16H2,1-3H3,(H,36,37)/t17-/m0/s1
AMFSRYWLXXTOCI-KRWDZBQOSA-N
CCCOC1=CN(CC2=C(N=NN2C)C2=NC(CC)=C(C=C2)N2C[C@@H](CC(O)=O)CC(F)(F)C2)C(=O)C=C1
C26H32F2N6O4
CCCOC1=CN(CC2=C(N=NN2C)C2=NC(CC)=C(C=C2)N2CC(CC(O)=O)CC(F)(F)C2)C(=O)C=C1
null
2-[(3S)-1-(2-ethyl-6-{1-methyl-5-[(2-oxo-5-propoxy-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridin-3-yl)-5,5-difluoropiperidin-3-yl]acetic acid
null
null
null
InChI=1S/C41H38N2O2S2/c1-24(30-18-9-14-28-12-5-7-16-32(28)30)42-40(44)38-22-36(26(3)46-38)34-20-11-21-35(34)37-23-39(47-27(37)4)41(45)43-25(2)31-19-10-15-29-13-6-8-17-33(29)31/h5-10,12-19,22-25H,11,20-21H2,1-4H3,(H,42,44)(H,43,45)/t24-,25-/m1/s1
AMFSXZUJLIQKJI-JWQCQUIFSA-N
C[C@@H](NC(=O)C1=CC(=C(C)S1)C1=C(CCC1)C1=C(C)SC(=C1)C(=O)N[C@H](C)C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
C41H38N2O2S2
CC(NC(=O)C1=CC(=C(C)S1)C1=C(CCC1)C1=C(C)SC(=C1)C(=O)NC(C)C1=CC=CC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2
5-methyl-4-[2-[2-methyl-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]-N-[(1R)-1-naphthalen-1-ylethyl]thiophene-2-carboxamide
5-methyl-4-[2-(2-methyl-5-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}thiophen-3-yl)cyclopent-1-en-1-yl]-N-[(1R)-1-(naphthalen-1-yl)ethyl]thiophene-2-carboxamide
null
null
null
InChI=1S/C28H26N6O5S/c1-29-40(36,37)24-10-5-4-8-22(24)19-15-30-28(31-16-19)32-27(35)26-25-18(17-38-2)7-6-9-23(25)33-34(26)20-11-13-21(39-3)14-12-20/h4-16,29H,17H2,1-3H3,(H,30,31,32,35)
AMFWGQQJAVRIKT-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CN=C(NC(=O)C2=C3C(C=CC=C3COC)=NN2C2=CC=C(OC)C=C2)N=C1
C28H26N6O5S
null
null
4-(methoxymethyl)-2-(4-methoxyphenyl)-N-{5-[2-(methylsulfamoyl)phenyl]pyrimidin-2-yl}-2H-indazole-3-carboxamide
null
null
null
InChI=1S/C22H32F3N3O3S/c1-4-6-20(26-14(2)3)21(29)27-19-10-9-15-12-28(13-18(15)19)32(30,31)17-8-5-7-16(11-17)22(23,24)25/h5,7-8,11,14-15,18-20,26H,4,6,9-10,12-13H2,1-3H3,(H,27,29)/t15-,18+,19+,20+/m1/s1
AMFXHGWIKOSXTA-TTYHFUOFSA-N
[H][C@]12CC[C@H](NC(=O)[C@H](CCC)NC(C)C)[C@@]1([H])CN(C2)[S](=O)(=O)C1=CC(=CC=C1)C(F)(F)F
C22H32F3N3O3S
[H]C12CCC(NC(=O)C(CCC)NC(C)C)C1([H])CN(C2)S(=O)(=O)C1=CC(=CC=C1)C(F)(F)F
(2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(propan-2-ylamino)pentanamide
(2S)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethyl)benzenesulfonyl]-octahydrocyclopenta[c]pyrrol-4-yl]-2-[(propan-2-yl)amino]pentanamide
null
{"us":3}
null
InChI=1S/C65H116N18O18/c1-34(2)28-40(69)56(91)82-53(37(7)8)63(98)81-46(30-36(5)6)60(95)74-39(10)55(90)77-42(19-12-15-25-67)59(94)79-45(29-35(3)4)57(92)72-33-50(85)75-41(18-11-14-24-66)58(93)80-47(31-52(87)88)61(96)73-38(9)54(89)71-32-51(86)76-43(22-23-49(70)84)64(99)83-27-17-21-48(83)62(97)78-44(65(100)101)20-13-16-26-...
AMGAXLBSZHVJSI-WDQDMYJASA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(O)=O
C65H116N18O18
null
null
(2S)-6-amino-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]hexanamido]-4-methylpentanamido]acetamido}hexanamido]-3-carboxypropanamido]propanamido]acetamido}-4-carbamoylbutano...
null
null
null
InChI=1S/C24H20F3IN4O2S/c1-14-12-22(15(2)11-18(14)16-7-9-17(10-8-16)35-24(25,26)27)34-13-19-20(28)5-4-6-21(19)32-23(33)31(3)29-30-32/h4-12H,13H2,1-3H3
AMGBJMJSBNRMFQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C(C)=C2)C2=CC=C(SC(F)(F)F)C=C2)C(I)=CC=C1
C24H20F3IN4O2S
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C(C)=C2)C2=CC=C(SC(F)(F)F)C=C2)C(I)=CC=C1
null
1-{2-[({2,5-dimethyl-4'-[(trifluoromethyl)sulfanyl]-[1,1'-biphenyl]-4-yl}oxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H12ClF2N3O2/c1-2-3-28-20(27)8-16(12-4-14(22)7-15(23)5-12)17(9-24)13-6-18(21)19(10-25)26-11-13/h4-7,11,16-17H,8H2,1H3/t16-,17+/m1/s1
AMGBLTFAVBDZKK-SJORKVTESA-N
CC#COC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(C#N)C(Cl)=C1)C1=CC(F)=CC(F)=C1
C20H12ClF2N3O2
null
null
prop-1-yn-1-yl (3S,4R)-4-(5-chloro-6-cyanopyridin-3-yl)-4-cyano-3-(3,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C59H89N15O19S/c1-30(2)20-40(67-45(80)24-63-51(84)37(61)17-19-94-5)52(85)64-25-46(81)68-42(22-34-23-62-38-11-7-6-10-36(34)38)55(88)69-39(12-8-9-18-60)54(87)71-44(29-76)57(90)72-43(28-75)56(89)70-41(21-33-13-15-35(79)16-14-33)53(86)65-26-47(82)73-49(31(3)77)58(91)66-27-48(83)74-50(32(4)78)59(92)93/h6-7,10-11,13-...
AMGJRPLGXAKMIC-KAANQFONSA-N
CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(O)=O
C59H89N15O19S
null
null
(2S,3R)-2-{2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]acetamido}-4-methylpentanamido]acetamido}-3-(1H-indol-3-yl)propanamido]hexanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxybutanamido...
null
null
null
InChI=1S/C17H15ClN2O5/c1-24-16(21)13-9-7-12(8-10-13)15-17(18,20(22)23)11-25-19(15)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3/t15-,17-/m0/s1
AMGLFXOTHUPXTO-OLKMYRHASA-N
COC(=O)C1=CC=C(C=C1)[C@@H]1N(OC[C@]1(Cl)[N](=O)=O)C1=CC=CC=C1
C17H15ClN2O5
null
null
methyl 4-[(3S,4S)-4-chloro-4-nitro-2-phenyl-1,2-oxazolidin-3-yl]benzoate
null
null
null
InChI=1S/C12H12BrNO2/c1-3-16-12(15)10-7-14(2)11-5-4-8(13)6-9(10)11/h4-7H,3H2,1-2H3
AMGUQPRHBALGGA-UHFFFAOYSA-N
CCOC(=O)C1=CN(C)C2=CC=C(Br)C=C12
C12H12BrNO2
CCOC(=O)C1=CN(C2=C1C=C(C=C2)Br)C
ethyl 5-bromo-1-methylindole-3-carboxylate
ethyl 5-bromo-1-methyl-1H-indole-3-carboxylate
{"alternativeparents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0002554","CHEMONTID:0002809","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:000415...
{"cn":1,"ep":1,"jp":3,"tw":2,"us":2}
null
InChI=1S/C21H20ClFN4O3/c1-4-11-26-21(30)27(20(29)24(26)3)18-17(23)13-16(22)19(28)25(18)12-10-14(2)15-8-6-5-7-9-15/h1,5-9,13-14H,10-12H2,2-3H3
AMGVHQVUBQDUJN-UHFFFAOYSA-N
CC(CCN1C(=O)C(Cl)=CC(F)=C1N1C(=O)N(C)N(CC#C)C1=O)C1=CC=CC=C1
C21H20ClFN4O3
null
null
4-[5-chloro-3-fluoro-6-oxo-1-(3-phenylbutyl)-1,6-dihydropyridin-2-yl]-1-methyl-2-(prop-2-yn-1-yl)-1,2,4-triazolidine-3,5-dione
null
null
null
InChI=1S/C26H24F2N10O4/c1-13(2)30-12-19-29-7-8-37(19)16-10-17(27)20(18(28)11-16)31-24(39)22-21(25(40)42-3)33-36-38(22)15-6-4-5-14(9-15)23-32-26(41)35-34-23/h4-11,13,30H,12H2,1-3H3,(H,31,39)(H2,32,34,35,41)
AMGVTBWMZBUOJR-UHFFFAOYSA-N
COC(=O)C1=C(N(N=N1)C1=CC(=CC=C1)C1=NNC(=O)N1)C(=O)NC1=C(F)C=C(C=C1F)N1C=CN=C1CNC(C)C
C26H24F2N10O4
null
null
methyl 5-{[2,6-difluoro-4-(2-{[(propan-2-yl)amino]methyl}-1H-imidazol-1-yl)phenyl]carbamoyl}-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,3-triazole-4-carboxylate
null
null
null
InChI=1S/C24H32O4/c1-2-9-22(25)16-23(26)14-15-24(28-18-21-12-7-4-8-13-21)19-27-17-20-10-5-3-6-11-20/h2-8,10-13,22-26H,1,9,14-19H2/t22-,23-,24+/m1/s1
AMHARDCUSZYGFT-SMIHKQSGSA-N
O[C@H](CC[C@@H](COCC1=CC=CC=C1)OCC1=CC=CC=C1)C[C@H](O)CC=C
C24H32O4
null
null
(4R,6R,9S)-9,10-bis(benzyloxy)dec-1-ene-4,6-diol
null
null
null
InChI=1S/C79H104N18O22/c1-42(2)31-52(80)68(108)96-66(43(3)98)76(116)93-56(33-46-17-10-6-11-18-46)73(113)90-53(21-14-30-84-79(82)83)71(111)91-57(34-47-19-12-7-13-20-47)75(115)97-67(44(4)99)77(117)94-58(37-61(81)102)70(110)87-41-64(105)88-54(35-48-22-26-50(100)27-23-48)69(109)86-39-62(103)85-40-63(104)89-55(32-45-15-8-5-...
AMHBWPFOVSNIDE-GYOROCCJSA-N
CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C79H104N18O22
CC(C)CC(N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
null
(3S)-3-[(2S)-2-(2-{2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)...
null
null
null
InChI=1S/C17H26N2O4/c1-5-19-8-6-7-12(19)10-18-17(21)14-15(22-3)11(2)9-13(20)16(14)23-4/h9,12,20H,5-8,10H2,1-4H3,(H,18,21)/t12-/m0/s1
AMHCCHWZUFFLOO-LBPRGKRZSA-N
CCN1CCC[C@H]1CNC(=O)C1=C(OC)C(C)=CC(O)=C1OC
C17H26N2O4
null
null
N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-3-hydroxy-2,6-dimethoxy-5-methylbenzamide
null
null
null
InChI=1S/C8H10BFO4/c1-13-5-14-8-3-2-6(10)4-7(8)9(11)12/h2-4,11-12H,5H2,1H3
AMHIODVERFMLIU-UHFFFAOYSA-N
B(C1=C(C=CC(=C1)F)OCOC)(O)O
C8H10BFO4
B(C1=C(C=CC(=C1)F)OCOC)(O)O
[5-fluoro-2-(methoxymethoxy)phenyl]boronic acid
[5-fluoro-2-(methoxymethoxy)phenyl]boronic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000415","CHEMONTID:0003998","CHEMONTID:0001656","CHEMONTID:0001370","CHEMONTID:0001517","CHEMONTID:0004150"],"substituents":["Phenoxy compound","Phenol ether","Fluorobenzene","Halobenzene","Aryl fluorid...
{"in":1,"jp":5,"wo":6,"ep":5,"ca":3,"us":13}
null
InChI=1S/C22H25FN8O3/c1-6-14-7-8-17(23)20(31-22(32)29(4)26-27-31)16(14)13-34-19-9-10-30(25-19)18-11-15(33-5)12-24-21(18)28(2)3/h7-12H,6,13H2,1-5H3
AMHOQTBXTLEEEV-UHFFFAOYSA-N
CCC1=CC=C(F)C(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(N=CC(OC)=C1)N(C)C
C22H25FN8O3
null
null
1-{2-[({1-[2-(dimethylamino)-5-methoxypyridin-3-yl]-1H-pyrazol-3-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/C21H15ClF6N6O2S/c1-32-18(36-19(24)25)16(17(23)29-32)11-7-12(21(26,27)28)15(8-13(11)22)37-9-10-5-3-4-6-14(10)34-20(35)33(2)30-31-34/h3-8,19H,9H2,1-2H3
AMHVEDMVXBKGJU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C3=C(OC(F)F)N(C)N=C3F)C(Cl)=C2)C(F)(F)F)C=CC=C1
C21H15ClF6N6O2S
null
null
1-{2-[({5-chloro-4-[5-(difluoromethoxy)-3-fluoro-1-methyl-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C61H40N2S/c1-4-19-41(20-5-1)43-23-16-28-46(39-43)63(45-26-8-3-9-27-45)56-35-18-33-54-58(56)49-30-12-14-32-52(49)61(54)53-38-37-47(40-51(53)60-59(61)50-31-13-15-36-57(50)64-60)62(44-24-6-2-7-25-44)55-34-17-22-42-21-10-11-29-48(42)55/h1-40H
AMHXWWMGTBWDMM-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=CC=C3)C4=CC=CC5=C4C6=CC=CC=C6C57C8=C(C=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC2=CC=CC=C21)C1=C7C2=CC=CC=C2S1
C61H40N2S
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=CC=C3)C4=CC=CC5=C4C6=CC=CC=C6C57C8=C(C=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC2=CC=CC=C21)C1=C7C2=CC=CC=C2S1
3-N'-naphthalen-1-yl-3-N',4-N-diphenyl-4-N-(3-phenylphenyl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3',4-diamine
N4-{[1,1'-biphenyl]-3-yl}-N4'-(naphthalen-1-yl)-N4,N4'-diphenyl-16'-thiaspiro[fluorene-9,8'-tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadecane]-1'(9'),2',4',6',10',12',14'-heptaene-4,4'-diamine
null
null
null
InChI=1S/C25H31Cl2N3O5S/c1-16(2)8-7-13-35-22-12-10-18(15-23(22)34-5)17(3)30(4)28-25(31)24(29-36(6,32)33)19-9-11-20(26)21(27)14-19/h9-12,14-17,24,29H,13H2,1-6H3,(H,28,31)
AMHZKNLZYSANNQ-UHFFFAOYSA-N
COC1=C(OCC#CC(C)C)C=CC(=C1)C(C)N(C)NC(=O)C(N[S](C)(=O)=O)C1=CC(Cl)=C(Cl)C=C1
C25H31Cl2N3O5S
COC1=C(OCC#CC(C)C)C=CC(=C1)C(C)N(C)NC(=O)C(NS(C)(=O)=O)C1=CC(Cl)=C(Cl)C=C1
null
N-[(3,4-dichlorophenyl)[N'-(1-{3-methoxy-4-[(4-methylpent-2-yn-1-yl)oxy]phenyl}ethyl)-N'-methylhydrazinecarbonyl]methyl]methanesulfonamide
null
null
null
InChI=1S/C52H81N13O20/c1-23(2)18-34(48(80)58-26(6)44(76)55-20-36(68)54-21-38(70)64-42(29(9)66)51(83)62-33(52(84)85)15-17-40(73)74)63-45(77)27(7)59-49(81)35(19-30-10-12-31(67)13-11-30)60-37(69)22-56-47(79)32(14-16-39(71)72)61-50(82)41(24(3)4)65-46(78)28(8)57-43(75)25(5)53/h10-13,23-29,32-35,41-42,66-67H,14-22,53H2,1-9H3...
AMIDNOZOWDFUJH-SOFJARKKSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C52H81N13O20
null
null
(2S)-2-[(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]propanamido]-3-methylbutanamido]-4-carboxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]propanamido]acetamido}acetamido)-3-hydroxybutanamido]pentanedioic acid
null
null
null
InChI=1S/C24H17F9N4O3S/c1-3-36-16(12-9-13(22(25,26)27)11-14(10-12)23(28,29)30)6-5-15(20(36)38)19-21(41(39,40)4-2)37-18(34-19)8-7-17(35-37)24(31,32)33/h5-11H,3-4H2,1-2H3
AMIJHWGMFBMSHU-UHFFFAOYSA-N
CCN1C(=O)C(=CC=C1C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=C(N2N=C(C=CC2=N1)C(F)(F)F)[S](=O)(=O)CC
C24H17F9N4O3S
null
null
6-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1-ethyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C17H8F2N6O3S/c18-11-8-20-14(16-13(23-24-29-16)9-4-2-1-3-5-9)15(12(11)19)28-17-21-6-10(7-22-17)25(26)27/h1-8H
AMIJVZSADSNFNN-UHFFFAOYSA-N
FC1=C(F)C(OC2=NC=C(C=N2)[N](=O)=O)=C(N=C1)C1=C(N=NS1)C1=CC=CC=C1
C17H8F2N6O3S
null
null
2-{[4,5-difluoro-2-(4-phenyl-1,2,3-thiadiazol-5-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C17H21F3N4O2S/c1-3-4-5-10-27(25)24-14(21-2)11-12-6-8-13(9-7-12)15-22-16(26-23-15)17(18,19)20/h6-9H,3-5,10-11H2,1-2H3,(H,21,24)
AMIKCHDNRUTMMW-UHFFFAOYSA-N
CCCCC[S](=O)NC(CC1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F)=NC
C17H21F3N4O2S
null
null
N'-methyl-N-(pentane-1-sulfinyl)-2-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethanimidamide
null
null
null
InChI=1S/C32H37F4N3O6/c1-30(2,3)20-6-9-22(10-7-20)39(25-12-5-18-16-19(4-11-23(18)25)28(42)37-15-14-27(40)41)29(43)38-21-8-13-26-24(17-21)31(33,34)45-32(35,36)44-26/h4,8,11,13,16-17,20,22,25H,5-7,9-10,12,14-15H2,1-3H3,(H,37,42)(H,38,43)(H,40,41)/t20-,22-,25?
AMIKTGGHGCGQSD-DUNBPCILSA-N
CC(C)(C)[C@H]1CC[C@@H](CC1)N(C1CCC2=CC(=CC=C12)C(=O)NCCC(O)=O)C(=O)NC1=CC=C2OC(F)(F)OC(F)(F)C2=C1
C32H37F4N3O6
CC(C)(C)C1CCC(CC1)N(C1CCC2=CC(=CC=C12)C(=O)NCCC(O)=O)C(=O)NC1=CC=C2OC(F)(F)OC(F)(F)C2=C1
null
3-[(1-{3-[(1r,4r)-4-tert-butylcyclohexyl][(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)carbamoyl]amino}-2,3-dihydro-1H-inden-5-yl)formamido]propanoic acid
null
null
null
InChI=1S/C51H85N15O13/c1-7-29(6)41(66-47(75)37(20-28(4)5)61-42(70)33(53)24-67)49(77)63-38(21-30-13-15-32(69)16-14-30)46(74)65-40(25-68)48(76)60-35(12-10-18-57-51(54)55)43(71)59-34(11-8-9-17-52)44(72)62-36(19-27(2)3)45(73)64-39(50(78)79)22-31-23-56-26-58-31/h13-16,23,26-29,33-41,67-69H,7-12,17-22,24-25,52-53H2,1-6H3,(H,...
AMINICLNYWFNBH-VNBMDFTJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C51H85N15O13
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]hexanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanoic acid
null
null
null
InChI=1S/C156H253N41O45/c1-30-81(21)124(191-116(203)68-166-133(218)99(51-72(3)4)181-143(228)105(57-90-63-163-95-41-33-32-39-93(90)95)185-146(231)109(61-119(208)209)180-132(217)94(159)40-34-36-48-157)153(238)196-126(89(29)199)155(240)197-50-38-43-112(197)149(234)187-103(55-76(11)12)141(226)186-107(59-92-65-162-71-168-92...
AMINROQDTNHVLD-MRUOMKMJSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@...
C156H253N41O45
CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC(O)=O)NC(=O)C(N)CCCCN)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C...
null
(4S)-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl...
null
null
null
InChI=1S/C25H30N2O4S/c1-16-2-7-24(31-16)32(29,30)26-21-4-5-22-20(11-21)3-6-23(28)27(22)15-25-12-17-8-18(13-25)10-19(9-17)14-25/h2,4-5,7,11,17-19,26H,3,6,8-10,12-15H2,1H3
AMIPFQLRVQJVRS-UHFFFAOYSA-N
CC1=CC=C(O1)[S](=O)(=O)NC1=CC=C2N(CC34CC5CC(CC(C5)C3)C4)C(=O)CCC2=C1
C25H30N2O4S
null
null
N-{1-[(adamantan-1-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}-5-methylfuran-2-sulfonamide
null
null
null
InChI=1S/C15H17Cl2N5O4/c1-8-4-12(18-7-20(2)3)22(19-8)13-9(16)5-10(17)14(24)21(13)6-11(23)15(25)26/h4-5,7,11,23H,6H2,1-3H3,(H,25,26)/b18-7+
AMIQQEHDAJBEMF-CNHKJKLMSA-N
CN(C)\C=N\C1=CC(C)=NN1C1=C(Cl)C=C(Cl)C(=O)N1CC(O)C(O)=O
C15H17Cl2N5O4
CN(C)C=NC1=CC(C)=NN1C1=C(Cl)C=C(Cl)C(=O)N1CC(O)C(O)=O
null
3-(3,5-dichloro-6-{5-[(E)-[(dimethylamino)methylidene]amino]-3-methyl-1H-pyrazol-1-yl}-2-oxo-1,2-dihydropyridin-1-yl)-2-hydroxypropanoic acid
null
null
null
InChI=1S/C17H25NO/c1-14-7-9-15(10-8-14)18-17(11-3-2-4-12-17)16-6-5-13-19-16/h7-10,16,18H,2-6,11-13H2,1H3
AMITVLQMUSXULH-UHFFFAOYSA-N
CC1=CC=C(NC2(CCCCC2)C2CCCO2)C=C1
C17H25NO
null
null
4-methyl-N-[1-(oxolan-2-yl)cyclohexyl]aniline
null
null
null
InChI=1S/C26H28BrNO3/c1-3-30-26(29)19-28(2)18-17-25(22-7-5-4-6-8-22)31-24-15-11-21(12-16-24)20-9-13-23(27)14-10-20/h4-16,25H,3,17-19H2,1-2H3
AMIVOBFBACYBJJ-UHFFFAOYSA-N
CCOC(=O)CN(C)CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C3=CC=C(C=C3)Br
C26H28BrNO3
CCOC(=O)CN(C)CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C3=CC=C(C=C3)Br
ethyl 2-[[3-[4-(4-bromophenyl)phenoxy]-3-phenylpropyl]-methylamino]acetate
ethyl 2-{[3-({4'-bromo-[1,1'-biphenyl]-4-yl}oxy)-3-phenylpropyl](methyl)amino}acetate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001098","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:000...
null
null
InChI=1S/C11H9N3O/c1-14-6-12-9-10(14)7-4-2-3-5-8(7)13-11(9)15/h2-6H,1H3,(H,13,15)
AMJCRBVTXMPYBX-UHFFFAOYSA-N
CN1C=NC2=C1C3=CC=CC=C3NC2=O
C11H9N3O
CN1C=NC2=C1C3=CC=CC=C3NC2=O
1-methyl-5H-imidazo[4,5-c]quinolin-4-one
1-methyl-1H,4H,5H-imidazo[4,5-c]quinolin-4-one
{"alternativeParents":["CHEMONTID:0001716","CHEMONTID:0001715","CHEMONTID:0003590","CHEMONTID:0001160","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"de":1,"ep":2,"us":1}
null
InChI=1S/C17H21NO3S/c1-11-4-6-14(7-5-11)22(20,21)18-9-12(2)15-8-17(19)13(3)16(15)10-18/h4-8,12-13,16H,9-10H2,1-3H3/t12-,13-,16-/m0/s1
AMJFBJYBURUPJB-FUABDCAVSA-N
[H][C@@]12CN(C[C@H](C)C1=CC(=O)[C@H]2C)[S](=O)(=O)C1=CC=C(C)C=C1
C17H21NO3S
[H]C12CN(CC(C)C1=CC(=O)C2C)S(=O)(=O)C1=CC=C(C)C=C1
(4R,7S,7aS)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one
(4R,7S,7aS)-4,7-dimethyl-2-(4-methylbenzenesulfonyl)-1H,2H,3H,4H,6H,7H,7aH-cyclopenta[c]pyridin-6-one
null
null
null