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structure-epflai
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pubchem-compound

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chemistry
pubchem
molecular-structures
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cid
int64
1
25M
smiles
stringlengths
1
1.52k
inchi
stringlengths
10
3.88k
⌀
inchikey
stringlengths
27
27
⌀
formula
stringlengths
1
29
monoisotopic_mass
stringlengths
2
15
exact_mass
stringlengths
2
15
created_date
stringdate
2004-09-16 00:00:00
2008-10-27 00:00:00
source_snapshot
stringdate
2026-09-27 00:00:00
2026-09-27 00:00:00
has_smiles
bool
1 class
has_inchi
bool
2 classes
has_inchikey
bool
2 classes
has_mass
bool
1 class
is_live
bool
1 class
1
CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
RDHQFKQIGNGIED-UHFFFAOYSA-N
C9H17NO4
203.11575802
203.11575802
2005-06-23
2026-09-27
true
true
true
true
true
2
CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1
RDHQFKQIGNGIED-UHFFFAOYSA-O
C9H18NO4+
204.12358306
204.12358306
2005-06-23
2026-09-27
true
true
true
true
true
3
C1=CC(C(C(=C1)C(=O)O)O)O
InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)
INCSWYKICIYAHB-UHFFFAOYSA-N
C7H8O4
156.04225873
156.04225873
2004-09-16
2026-09-27
true
true
true
true
true
4
CC(CN)O
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
HXKKHQJGJAFBHI-UHFFFAOYSA-N
C3H9NO
75.068413911
75.068413911
2005-03-26
2026-09-27
true
true
true
true
true
5
C(C(=O)COP(=O)(O)O)N
InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)
HIQNVODXENYOFK-UHFFFAOYSA-N
C3H8NO5P
169.01400935
169.01400935
2005-06-01
2026-09-27
true
true
true
true
true
6
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
VYZAHLCBVHPDDF-UHFFFAOYSA-N
C6H3ClN2O4
201.9781343
201.9781343
2005-03-26
2026-09-27
true
true
true
true
true
7
CCN1C=NC2=C(N=CN=C21)N
InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)
MUIPLRMGAXZWSQ-UHFFFAOYSA-N
C7H9N5
163.08579531
163.08579531
2005-03-26
2026-09-27
true
true
true
true
true
8
CCC(C)(C(C(=O)O)O)O
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
PDGXJDXVGMHUIR-UHFFFAOYSA-N
C6H12O4
148.07355886
148.07355886
2005-06-01
2026-09-27
true
true
true
true
true
9
C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)
INAPMGSXUVUWAF-UHFFFAOYSA-N
C6H13O9P
260.02971899
260.02971899
2005-06-23
2026-09-27
true
true
true
true
true
11
C(CCl)Cl
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
WSLDOOZREJYCGB-UHFFFAOYSA-N
C2H4Cl2
97.9690055
97.9690055
2004-09-16
2026-09-27
true
true
true
true
true
12
C1=C(C=C(C(=C1O)O)O)O
InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H
RDJUHLUBPADHNP-UHFFFAOYSA-N
C6H6O4
142.02660867
142.02660867
2004-09-16
2026-09-27
true
true
true
true
true
13
C1=CC(=C(C=C1Cl)Cl)Cl
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
PBKONEOXTCPAFI-UHFFFAOYSA-N
C6H3Cl3
179.930033
179.930033
2004-09-16
2026-09-27
true
true
true
true
true
14
CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)
VXPBDCBTMSKCKZ-UHFFFAOYSA-N
C20H32O5
352.22497412
352.22497412
2005-06-23
2026-09-27
true
true
true
true
true
15
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3
NVKAWKQGWWIWPM-UHFFFAOYSA-N
C19H30O2
290.224580195
290.224580195
2005-03-25
2026-09-27
true
true
true
true
true
16
C1CCC(=O)NCCCCCC(=O)NCC1
InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)
HERSSAVMHCMYSQ-UHFFFAOYSA-N
C12H22N2O2
226.168127949
226.168127949
2004-09-16
2026-09-27
true
true
true
true
true
17
C1C=CC(=NC1C(=O)O)C(=O)O
InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)
UWOCFOFVIBZJGH-UHFFFAOYSA-N
C7H7NO4
169.03750770
169.03750770
2005-06-01
2026-09-27
true
true
true
true
true
18
C(C(C(C(=O)C(=O)C(=O)O)O)O)O
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)
GJQWCDSAOUMKSE-UHFFFAOYSA-N
C6H8O7
192.02700259
192.02700259
2005-06-23
2026-09-27
true
true
true
true
true
19
C1=CC(=C(C(=C1)O)O)C(=O)O
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
GLDQAMYCGOIJDV-UHFFFAOYSA-N
C7H6O4
154.02660867
154.02660867
2004-09-16
2026-09-27
true
true
true
true
true
20
C1=CC(=C(C(=C1)O)O)CCC(=O)O
InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
QZDSXQJWBGMRLU-UHFFFAOYSA-N
C9H10O4
182.05790880
182.05790880
2004-09-16
2026-09-27
true
true
true
true
true
21
CCC(C(=O)C)(C(=O)O)O
InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)
VUQLHQFKACOHNZ-UHFFFAOYSA-N
C6H10O4
146.05790880
146.05790880
2005-06-08
2026-09-27
true
true
true
true
true
22
CC(=O)C(C)(C(=O)O)O
InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)
NMDWGEGFJUBKLB-UHFFFAOYSA-N
C5H8O4
132.04225873
132.04225873
2004-09-16
2026-09-27
true
true
true
true
true
23
C(=CC(=C(C(=O)O)N)C(=O)O)C=O
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)
KACPVQQHDVBVFC-UHFFFAOYSA-N
C7H7NO5
185.03242232
185.03242232
2005-06-23
2026-09-27
true
true
true
true
true
24
C(C(C(C1(C(N(C2C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O
InChI=1S/C9H17N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2-5,7,15-17,19-22H,1H2,(H3,10,11,12,18)
SQDFRPSZAQYREW-UHFFFAOYSA-N
C9H17N5O8
323.10771252
323.10771252
2005-06-23
2026-09-27
true
true
true
true
true
26
CC(=O)C(=O)C1=NC2C(N=C(NC2=O)N)N(C1O)O
InChI=1S/C9H11N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h4,6,8,18-19H,1H3,(H3,10,12,13,17)
FNUPJNCDWIHIRQ-UHFFFAOYSA-N
C9H11N5O5
269.07601847
269.07601847
2005-06-23
2026-09-27
true
true
true
true
true
28
C(=CC(=O)O)C=C(C(=O)O)N
InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)
ZRHONLCTYUYMIQ-UHFFFAOYSA-N
C6H7NO4
157.03750770
157.03750770
2005-06-23
2026-09-27
true
true
true
true
true
29
C(=O)C(C(=O)O)N
InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)
XMTCKNXTTXDPJX-UHFFFAOYSA-N
C3H5NO3
103.026943022
103.026943022
2004-09-16
2026-09-27
true
true
true
true
true
30
C(=CC=O)C=C(C(=O)O)N
InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)
QCGTZPZKJPTAEP-UHFFFAOYSA-N
C6H7NO3
141.042593085
141.042593085
2005-06-23
2026-09-27
true
true
true
true
true
31
CC(CO)(C(COP(=O)(O)O)O)O
InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)
XMWHRVNVKDKBRG-UHFFFAOYSA-N
C5H13O7P
216.03988975
216.03988975
2005-06-23
2026-09-27
true
true
true
true
true
32
C(=CC(=O)O)C=C(C(=O)O)C(=O)O
InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)
SLUDRBHRUDRZJZ-UHFFFAOYSA-N
C7H6O6
186.01643791
186.01643791
2005-06-23
2026-09-27
true
true
true
true
true
33
C(C=O)Cl
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2
QSKPIOLLBIHNAC-UHFFFAOYSA-N
C2H3ClO
77.9872424
77.9872424
2005-03-27
2026-09-27
true
true
true
true
true
34
C(CCl)O
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
SZIFAVKTNFCBPC-UHFFFAOYSA-N
C2H5ClO
80.0028925
80.0028925
2005-03-26
2026-09-27
true
true
true
true
true
35
C1=CC(OC1=O)(CC(=O)O)Cl
InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)
WGZZDRVKIXVYEI-UHFFFAOYSA-N
C6H5ClO4
175.9876363
175.9876363
2004-09-16
2026-09-27
true
true
true
true
true
36
CC(C)C(C(C(=O)O)O)C(=O)O
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)
RNQHMTFBUSSBJQ-UHFFFAOYSA-N
C7H12O5
176.06847348
176.06847348
2004-09-16
2026-09-27
true
true
true
true
true
37
C(C(C(CO)O)O)C(=O)C(=O)O
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)
WPAMZTWLKIDIOP-UHFFFAOYSA-N
C6H10O6
178.04773803
178.04773803
2005-06-23
2026-09-27
true
true
true
true
true
38
CC(C)(CO)C(=O)C(=O)O
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
PKVVTUWHANFMQC-UHFFFAOYSA-N
C6H10O4
146.05790880
146.05790880
2004-09-16
2026-09-27
true
true
true
true
true
39
CC1(COC(=O)C1=O)C
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3
HRTOQFBQOFIFEE-UHFFFAOYSA-N
C6H8O3
128.047344113
128.047344113
2004-09-16
2026-09-27
true
true
true
true
true
40
C1C(C(C(OC1O)CO)O)O
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2
PMMURAAUARKVCB-UHFFFAOYSA-N
C6H12O5
164.06847348
164.06847348
2005-03-25
2026-09-27
true
true
true
true
true
41
CSCCC(=O)C(=COP(=O)(O)O)O
InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)
YIEMFVNCENFBSD-UHFFFAOYSA-N
C6H11O6PS
242.00139624
242.00139624
2005-06-23
2026-09-27
true
true
true
true
true
42
C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O
InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)
RFENOVFRMPRRJI-UHFFFAOYSA-N
C9H10O6
214.04773803
214.04773803
2005-06-23
2026-09-27
true
true
true
true
true
43
C(CC(=O)O)C(C(=O)O)O
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)
HWXBTNAVRSUOJR-UHFFFAOYSA-N
C5H8O5
148.03717335
148.03717335
2004-09-16
2026-09-27
true
true
true
true
true
44
C(C(=O)[O-])(C(=O)[O-])O
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
ROBFUDYVXSDBQM-UHFFFAOYSA-L
C3H2O5-2
117.99022316
117.99022316
2004-09-16
2026-09-27
true
true
true
true
true
45
C(C(=O)O)(C(=O)O)O
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
ROBFUDYVXSDBQM-UHFFFAOYSA-N
C3H4O5
120.00587322
120.00587322
2004-09-16
2026-09-27
true
true
true
true
true
46
C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O
InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)
OVPRPPOVAXRCED-UHFFFAOYSA-N
C6H11O9P
258.01406892
258.01406892
2005-06-23
2026-09-27
true
true
true
true
true
47
CCC(C)C(=O)C(=O)O
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
JVQYSWDUAOAHFM-UHFFFAOYSA-N
C6H10O3
130.062994177
130.062994177
2004-09-16
2026-09-27
true
true
true
true
true
48
C(CC(=O)N)C(=O)C(=O)O
InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)
COJBGNAUUSNXHX-UHFFFAOYSA-N
C5H7NO4
145.03750770
145.03750770
2004-09-16
2026-09-27
true
true
true
true
true
49
CC(C)C(=O)C(=O)O
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
QHKABHOOEWYVLI-UHFFFAOYSA-N
C5H8O3
116.047344113
116.047344113
2004-09-16
2026-09-27
true
true
true
true
true
50
C(C(C(C(C(=O)C(=O)O)O)O)O)O
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)
VBUYCZFBVCCYFD-UHFFFAOYSA-N
C6H10O7
194.04265265
194.04265265
2005-03-26
2026-09-27
true
true
true
true
true
51
C(CC(=O)O)C(=O)C(=O)O
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
KPGXRSRHYNQIFN-UHFFFAOYSA-N
C5H6O5
146.02152329
146.02152329
2004-09-16
2026-09-27
true
true
true
true
true
52
CC(C(C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
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C26H44N7O18P3S
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CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
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C26H42N7O18P3S
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CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
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C26H44N7O17P3S
851.17272513
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CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)O)O)C)C)C)C)C)C)C)C
InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3
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C46H70O2
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CC=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)O)C)C)C)C)C)C)C
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C46H70O2
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CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC=CC=C1O)C)C)C)C)C)C)C)C
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C46H70O
638.54266685
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2005-06-23
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CCC(=O)C(=O)O
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TYEYBOSBBBHJIV-UHFFFAOYSA-N
C4H6O3
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C(C(C(=O)O)OP(=O)(O)O)O
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C3H7O7P
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CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O
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C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O
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C3H8O10P2
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2005-06-01
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C1=C(C(C=C(C1O)Cl)Cl)Cl
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KRQUJBMPSDPYMT-UHFFFAOYSA-N
C6H5Cl3O
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CC(CC(C(=O)O)N)N
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C5H12N2O2
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2004-09-16
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C1=C(C(C=C(C1O)Cl)O)Cl
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CPXFTNFOQXXRBF-UHFFFAOYSA-N
C6H6Cl2O2
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C1=C(C(=CC(=C1Cl)O)Cl)O
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2005-03-26
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C1=CC(=C(C=C1Cl)O)Cl
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C6H4Cl2O
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C(C(=O)C(C(C(=O)C(=O)O)O)O)O
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C5H12O9P2
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2005-06-23
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CC(=O)C=CC=C(C(=O)O)O
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CC(C)CC(=O)C(=O)O
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C6H10O3
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C(CC(=O)C(=O)O)CC(=O)O
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C1=CC(=C(C=C1C(=O)O)O)O
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C25H40N7O18P3S
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C(CN)C=O
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C3H7NO
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CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
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C19H28O2
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CC(C)C(CC(=O)O)(C(=O)O)O
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C7H12O5
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2004-09-16
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C(C(C(=O)O)N)Cl
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C3H6ClNO2
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C1=CC(=CN=C1)C#N
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C6H4N2
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2005-03-26
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C1C(C(C(=O)C=C1C(=O)O)O)O
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C7H8O5
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C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)C(=O)O
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C7H13O10P
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C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O
InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)
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C10H13O10P
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CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O
InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)
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C27H44N7O20P3S
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C[N+](C)(C)CC(CC(=O)O)O
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PHIQHXFUZVPYII-UHFFFAOYSA-O
C7H16NO3+
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C1=CC(=C(C(=C1)O)N)C(=O)O
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WJXSWCUQABXPFS-UHFFFAOYSA-N
C7H7NO3
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CC(CO)C(=O)O
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C4H8O3
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CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
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C25H42N7O18P3S
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89
C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
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VCKPUUFAIGNJHC-UHFFFAOYSA-N
C10H12N2O4
224.07970687
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90
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CCC(=O)O)O)O
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)
OTEACGAEDCIMBS-UHFFFAOYSA-N
C27H44N7O20P3S
911.15746899
911.15746899
2005-06-23
2026-09-27
true
true
true
true
true
91
C1=CC(=CC(=C1)O)CCC(=O)O
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
QVWAEZJXDYOKEH-UHFFFAOYSA-N
C9H10O3
166.062994177
166.062994177
2004-09-16
2026-09-27
true
true
true
true
true
92
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3
BSRUJCFCZKMFMB-UHFFFAOYSA-N
C20H24N2O3
340.17869263
340.17869263
2005-06-23
2026-09-27
true
true
true
true
true
93
C(CC(=O)O)C(=O)CC(=O)O
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
RTGHRDFWYQHVFW-UHFFFAOYSA-N
C6H8O5
160.03717335
160.03717335
2004-09-16
2026-09-27
true
true
true
true
true
94
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O
InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)
VKKKAAPGXHWXOO-UHFFFAOYSA-N
C27H42N7O20P3S
909.14181892
909.14181892
2005-06-23
2026-09-27
true
true
true
true
true
95
C(C(C(C(=O)C(C(=O)O)O)O)O)O
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)
WTAHRPBPWHCMHW-UHFFFAOYSA-N
C6H10O7
194.04265265
194.04265265
2005-06-23
2026-09-27
true
true
true
true
true
96
CC(=O)CC(=O)O
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
WDJHALXBUFZDSR-UHFFFAOYSA-N
C4H6O3
102.031694049
102.031694049
2005-03-26
2026-09-27
true
true
true
true
true
97
C(C1C(C(C(C(O1)O)O)O)OC2C(C(=O)C(C(O2)CO)O)O)O
InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2
HKKHTABTHSUDBP-UHFFFAOYSA-N
C12H20O11
340.10056145
340.10056145
2005-06-23
2026-09-27
true
true
true
true
true
98
C(C(=O)C(=O)O)S
InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)
OJOLFAIGOXZBCI-UHFFFAOYSA-N
C3H4O3S
119.98811516
119.98811516
2004-09-16
2026-09-27
true
true
true
true
true
99
CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C
InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)
BXIPALATIYNHJN-UHFFFAOYSA-N
C26H42N7O17P3S
849.15707506
849.15707506
2005-06-23
2026-09-27
true
true
true
true
true
100
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C)C)C
InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)
UTIBHEBNILDQKX-UHFFFAOYSA-N
C47H70O3
682.53249609
682.53249609
2005-06-23
2026-09-27
true
true
true
true
true
101
C1=CC(=CC(=C1)O)C=O
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
IAVREABSGIHHMO-UHFFFAOYSA-N
C7H6O2
122.036779430
122.036779430
2004-09-16
2026-09-27
true
true
true
true
true
102
C1=CC(=CC(=C1)O)CO
InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
OKVJCVWFVRATSG-UHFFFAOYSA-N
C7H8O2
124.052429494
124.052429494
2004-09-16
2026-09-27
true
true
true
true
true
103
CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(=O)C7)C)O)O)C
InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,4...
DABYNUYNLLSQQV-UHFFFAOYSA-N
C45H72N7O20P3S
1155.37656988
1155.37656988
2005-06-23
2026-09-27
true
true
true
true
true
104
C1C=C(OC1=O)CC(=O)O
InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)
ZPEHSARSWGDCEX-UHFFFAOYSA-N
C6H6O4
142.02660867
142.02660867
2004-09-16
2026-09-27
true
true
true
true
true
End of preview. Expand in Data Studio

PubChem Compound: compact reference, 2026-09-27

This reference contains 124,717,116 distinct CIDs from the union of four official PubChem auxiliary exports: CID-SMILES, CID-InChI-Key, CID-Mass, and CID-Date. All source files have the same UTC modification date. This is an unfiltered structure reference, not a measured or simulated spectrum dataset.

Source: https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/

Schema

Field Meaning
cid PubChem Compound ID, int64
smiles Original PubChem isomeric SMILES
inchi Original full InChI
inchikey Original InChIKey
formula Original molecular formula, including supplied charge/isotopes
monoisotopic_mass Original monoisotopic mass text, in daltons
exact_mass Original exact mass text, in daltons
created_date Compound creation date from CID-Date, YYYY-MM-DD
source_snapshot Source export modification date
has_smiles / has_inchi / has_inchikey Corresponding field is supplied and nonempty
has_mass CID has a source CID-Mass record
is_live CID occurs in the source CID-Date live inventory

All source fields except CID are retained as strings. In particular, masses remain source decimal text; cast them explicitly for numeric analysis. Empty source strings remain empty strings. Null means the CID was absent from that source table. The union retains CIDs present in only one source. Flags describe field availability, not chemical validity or model compatibility.

No molecule standardization, stereochemistry removal, salt stripping, charge, element, isotope, size, drug-likeness, or benchmark-overlap filter was applied. No CID was removed or merged with another CID. Original structures and labels remain available for downstream normalization and eligibility selection.

Validation and provenance

Published MD5 checksums and HTTP byte lengths were verified for each gzip file. Source CIDs are strictly increasing and unique in each input. Every joined source field was compared with its input, and every Parquet shard was checked against the joined table. Per-source row counts and missing fields are in manifest.json. RDKit parsed a sample of 256 structures; 0 failed. This sample does not establish validity of the full collection. Failed sample records are retained.

The source gzip files, checksums, documentation, and snapshot headers are kept in source/. The exact converter is included. The manifest records SHA-256 hashes, software versions, the source commit, and the converter hash.

The train split is a storage convention, not a scientific training partition. This mirror covers the union of the four named exports, not every PubChem annotation, Substance record, or BioAssay. Use the manifest coverage counts when comparing this snapshot with other PubChem releases.

from datasets import load_dataset

dataset = load_dataset("structure-epflai/pubchem-compound", "full", split="train", streaming=True)

Data use and citation

The upstream README states that NCBI places no restrictions on use/distribution of its molecular data, while noting possible third-party rights. This mirror preserves that policy; it does not assign a new blanket license to source data. See source/README-Extras and the license link above.

Cite PubChem and the pinned source snapshot: Kim et al., PubChem 2025 update. Nucleic Acids Research, 53(D1), D1516-D1525. https://doi.org/10.1093/nar/gkae1059
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