text stringlengths 66 10.3k | source stringclasses 3
values |
|---|---|
Compound: C20H20BrN3O6
SMILES: Cc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1
SELFIES: [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]... | molecule_doc |
Compound: C16H24N4O4S
SMILES: Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1
SELFIES: [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
InChI: InChI=1S/C16H24N4O4S/c1-12-5-... | molecule_doc |
### Question:
How many rings does Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1 contain?
### Response:
1 | cleanmol |
### Question:
Is Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1 a valid canonical SMILES?
### Response:
Yes | cleanmol |
### Question:
How many heavy atoms does Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1 have?
### Response:
25 | cleanmol |
### Question:
How many nitrogen atoms does Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1 contain?
### Response:
4 | cleanmol |
### Question:
How many aromatic rings does Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1 have?
### Response:
1 | cleanmol |
### Question:
How many H-bond donors and acceptors does Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1 have?
### Response:
0 donors, 6 acceptors | cleanmol |
### Question:
How many stereocenters does Cc1cccnc1NC(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1 contain?
### Response:
0 | cleanmol |
Compound: C12H23NO
SMILES: CC(C)(CO)CN1CCC2CCCC21
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][N][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C12H23NO/c1-12(2,9-14)8-13-7-6-10-4-3-5-11(10)13/h10-11,14H,3-9H2,1-2H3
Formula: C12H23NO
IUPAC: 3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]py... | molecule_doc |
Compound: C20H30N4O2
SMILES: CC(C)CN1CC2(C1)CN(C(=O)Nc1ccccc1)CC1COCCN12
SELFIES: [C][C][Branch1][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][N][Ring1][=Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30N4O2/c1-16... | molecule_doc |
Compound: C17H18N6O3
SMILES: Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[O-]
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H... | molecule_doc |
### Question:
How many rings does Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[O-] contain?
### Response:
3 | cleanmol |
### Question:
Is Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[ a valid canonical SMILES?
### Response:
No | cleanmol |
### Question:
How many heavy atoms does Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[O-] have?
### Response:
26 | cleanmol |
### Question:
How many nitrogen atoms does Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[O-] contain?
### Response:
6 | cleanmol |
### Question:
How many aromatic rings does Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[O-] have?
### Response:
3 | cleanmol |
### Question:
How many H-bond donors and acceptors does Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[O-] have?
### Response:
0 donors, 5 acceptors | cleanmol |
### Question:
How many stereocenters does Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1[N+](=O)[O-] contain?
### Response:
0 | cleanmol |
Compound: C29H29NO6
SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(O)c(OC)c2)cc1
SELFIES: [C][C][C][O][C][=C][C][=C][Branch2][Ring2][=N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][Bra... | molecule_doc |
Compound: C9H19NS
SMILES: CC(C)(CN)CC1CCCS1
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][N][C][C][C][C][C][S][Ring1][Branch1]
InChI: InChI=1S/C9H19NS/c1-9(2,7-10)6-8-4-3-5-11-8/h8H,3-7,10H2,1-2H3
Formula: C9H19NS
IUPAC: 2,2-dimethyl-3-(thiolan-2-yl)propan-1-amine
| molecule_doc |
### Question:
How many rings does CC(C)(CN)CC1CCCS1 contain?
### Response:
1 | cleanmol |
### Question:
Is CC(C)(CN)CC1CCCS1 a valid canonical SMILES?
### Response:
Yes | cleanmol |
### Question:
How many heavy atoms does CC(C)(CN)CC1CCCS1 have?
### Response:
11 | cleanmol |
### Question:
How many nitrogen atoms does CC(C)(CN)CC1CCCS1 contain?
### Response:
1 | cleanmol |
### Question:
How many aromatic rings does CC(C)(CN)CC1CCCS1 have?
### Response:
0 | cleanmol |
### Question:
How many H-bond donors and acceptors does CC(C)(CN)CC1CCCS1 have?
### Response:
0 donors, 0 acceptors | cleanmol |
### Question:
How many stereocenters does CC(C)(CN)CC1CCCS1 contain?
### Response:
0 | cleanmol |
Compound: C7H15O3P
SMILES: CP(C)(=O)C1(O)CCOCC1
SELFIES: [C][P][Branch1][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C7H15O3P/c1-11(2,9)7(8)3-5-10-6-4-7/h8H,3-6H2,1-2H3
Formula: C7H15O3P
IUPAC: 4-dimethylphosphoryloxan-4-ol
| molecule_doc |
### Question:
How many rings does CP(C)(=O)C1(O)CCOCC1 contain?
### Response:
1 | cleanmol |
### Question:
Is CP(C)(=O)C1(O)CCOCC1 a valid canonical SMILES?
### Response:
Yes | cleanmol |
### Question:
How many heavy atoms does CP(C)(=O)C1(O)CCOCC1 have?
### Response:
11 | cleanmol |
### Question:
How many nitrogen atoms does CP(C)(=O)C1(O)CCOCC1 contain?
### Response:
0 | cleanmol |
### Question:
How many aromatic rings does CP(C)(=O)C1(O)CCOCC1 have?
### Response:
0 | cleanmol |
### Question:
How many H-bond donors and acceptors does CP(C)(=O)C1(O)CCOCC1 have?
### Response:
0 donors, 2 acceptors | cleanmol |
### Question:
How many stereocenters does CP(C)(=O)C1(O)CCOCC1 contain?
### Response:
0 | cleanmol |
Compound: C18H20FNO2
SMILES: O=C(N1C[C@@H]2C[C@H]1c1cc(F)ccc1O2)C12CCC(CC1)C2
SELFIES: [O][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1]
InChI: InChI=1S/C18H20... | molecule_doc |
Compound: C8F13NO5S
SMILES: O=C1N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C1(F)F
SELFIES: [O][=C][N][Branch2][Ring2][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=Br... | molecule_doc |
Compound: C151H250F3N47O44
SMILES: CCCCCCCC(=O)N(C(=O)[C@H](CO)NC(=O)CN)[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C... | molecule_doc |
Compound: C23H28N8O2
SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc4[nH]c(N)nc(N)c4c4ccnc34)cn2)CC1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][#Branch2][C][C][=C][NH1][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=... | molecule_doc |
Compound: C14H22N2O2S2
SMILES: CC1CCCCN1S(=O)(=O)CCSc1ccccc1N
SELFIES: [C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C14H22N2O2S2/c1-12-6-4-5-9-16(12)20(17,18)11-10-19-14-8-3-2-7-13(14)15/h2-3,7-8,12H,4-6,9-11,15H2,1H3
Formu... | molecule_doc |
Compound: C15H19N5O2
SMILES: CCn1ncnc1[C@@H](C)NC(=O)c1cccc(NC(C)=O)c1
SELFIES: [C][C][N][N][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2]
InChI: InChI=1S/C15H19N5O2/c1-4-20-14(16-9-17-20)10(2)18-15(22)12-6-5-7-1... | molecule_doc |
Compound: C13H20N4
SMILES: CCC=C(CCC)c1cccnc1N=C(N)N
SELFIES: [C][C][C][=C][Branch1][Ring2][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N]
InChI: InChI=1S/C13H20N4/c1-3-6-10(7-4-2)11-8-5-9-16-12(11)17-13(14)15/h5-6,8-9H,3-4,7H2,1-2H3,(H4,14,15,16,17)
Formula: C13H20N4
IUPAC: 2-(3-hept-3-en-4-yl... | molecule_doc |
### Question:
How many rings does CCC=C(CCC)c1cccnc1N=C(N)N contain?
### Response:
1 | cleanmol |
### Question:
Is CCC=C(CCC)c1cccnc1N=C( a valid canonical SMILES?
### Response:
No | cleanmol |
### Question:
How many heavy atoms does CCC=C(CCC)c1cccnc1N=C(N)N have?
### Response:
17 | cleanmol |
### Question:
How many nitrogen atoms does CCC=C(CCC)c1cccnc1N=C(N)N contain?
### Response:
4 | cleanmol |
### Question:
How many aromatic rings does CCC=C(CCC)c1cccnc1N=C(N)N have?
### Response:
1 | cleanmol |
### Question:
How many H-bond donors and acceptors does CCC=C(CCC)c1cccnc1N=C(N)N have?
### Response:
0 donors, 3 acceptors | cleanmol |
### Question:
How many stereocenters does CCC=C(CCC)c1cccnc1N=C(N)N contain?
### Response:
0 | cleanmol |
Compound: C19H24F3N3
SMILES: N#Cc1ccc(N(CCN2CCCCC2)CC2CC2)c(C(F)(F)F)c1
SELFIES: [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H24F3N3... | molecule_doc |
### Question:
What is the IUPAC name of N#Cc1ccc(N(CCN2CCCCC2)CC2CC2)c(C(F)(F)F)c1?
### Response:
4-[cyclopropylmethyl(2-piperidin-1-ylethyl)amino]-3-(trifluoromethyl)benzonitrile | name_conversion |
### Question:
Write the canonical SMILES for 4-[cyclopropylmethyl(2-piperidin-1-ylethyl)amino]-3-(trifluoromethyl)benzonitrile.
### Response:
N#Cc1ccc(N(CCN2CCCCC2)CC2CC2)c(C(F)(F)F)c1 | name_conversion |
### Question:
What is the IUPAC name for this InChI?
InChI=1S/C19H24F3N3/c20-19(21,22)17-12-16(13-23)6-7-18(17)25(14-15-4-5-15)11-10-24-8-2-1-3-9-24/h6-7,12,15H,1-5,8-11,14H2
### Response:
4-[cyclopropylmethyl(2-piperidin-1-ylethyl)amino]-3-(trifluoromethyl)benzonitrile | name_conversion |
### Question:
What molecular formula corresponds to 4-[cyclopropylmethyl(2-piperidin-1-ylethyl)amino]-3-(trifluoromethyl)benzonitrile?
### Response:
C19H24F3N3 | name_conversion |
### Question:
Convert this SELFIES to a canonical SMILES:
[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1]
### Response:
N#Cc1ccc(N(CCN2CCCCC2)CC2CC2)c(C(F)... | name_conversion |
### Question:
Convert this SMILES to SELFIES:
N#Cc1ccc(N(CCN2CCCCC2)CC2CC2)c(C(F)(F)F)c1
### Response:
[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1] | name_conversion |
Compound: C16H29N3OS
SMILES: CCN(CC)CCN(Cc1cccs1)C(=O)CCC(C)N
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N]
InChI: InChI=1S/C16H29N3OS/c1-4-18(5-2)10-11-19(13-15-7-6-12-21-15)16(20)9-8-14(3)17/h6-7,12,14H,4-5,8-11,... | molecule_doc |
### Question:
How many rings does CCN(CC)CCN(Cc1cccs1)C(=O)CCC(C)N contain?
### Response:
1 | cleanmol |
### Question:
Is CCN(CC)CCN(Cc1cccs1)C(=O)CCC( a valid canonical SMILES?
### Response:
No | cleanmol |
### Question:
How many heavy atoms does CCN(CC)CCN(Cc1cccs1)C(=O)CCC(C)N have?
### Response:
21 | cleanmol |
### Question:
How many nitrogen atoms does CCN(CC)CCN(Cc1cccs1)C(=O)CCC(C)N contain?
### Response:
3 | cleanmol |
### Question:
How many aromatic rings does CCN(CC)CCN(Cc1cccs1)C(=O)CCC(C)N have?
### Response:
1 | cleanmol |
### Question:
How many H-bond donors and acceptors does CCN(CC)CCN(Cc1cccs1)C(=O)CCC(C)N have?
### Response:
0 donors, 2 acceptors | cleanmol |
### Question:
How many stereocenters does CCN(CC)CCN(Cc1cccs1)C(=O)CCC(C)N contain?
### Response:
0 | cleanmol |
Compound: C22H27N7O3
SMILES: COC1CCN(c2nc3ccc(CC(=O)c4c(C(=O)N(C)C5CC5)cnn4C)cn3n2)C1
SELFIES: [C][O][C][C][C][N][Branch2][Ring2][#C][C][N][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=N][N][Ring1][N][C][=C][N][Ring2][Ring1... | molecule_doc |
Compound: C21H22N2O2S
SMILES: CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1
SELFIES: [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][=C]
InChI: InChI=1S/C21H22N2O2S/c1-3-16-6-4-5-7-19(16)23-20(24)12-17-14-26... | molecule_doc |
### Question:
How many rings does CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 contain?
### Response:
2 | cleanmol |
### Question:
Is CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 a valid canonical SMILES?
### Response:
Yes | cleanmol |
### Question:
How many heavy atoms does CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 have?
### Response:
26 | cleanmol |
### Question:
How many nitrogen atoms does CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 contain?
### Response:
2 | cleanmol |
### Question:
How many aromatic rings does CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 have?
### Response:
2 | cleanmol |
### Question:
How many H-bond donors and acceptors does CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 have?
### Response:
0 donors, 2 acceptors | cleanmol |
### Question:
How many stereocenters does CCc1ccccc1NC(=O)Cc1csc(COc2ccc(C)cc2)n1 contain?
### Response:
0 | cleanmol |
Compound: C15H23NO3
SMILES: COCCOC1C(N)CC1Oc1ccc(C)cc1C
SELFIES: [C][O][C][C][O][C][C][Branch1][C][N][C][C][Ring1][Branch1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C15H23NO3/c1-10-4-5-13(11(2)8-10)19-14-9-12(16)15(14)18-7-6-17-3/h4-5,8,12,14-15H,6-7,9,16H2,1-3H3
Formula: C15H23NO3
IUP... | molecule_doc |
### Question:
How many rings does COCCOC1C(N)CC1Oc1ccc(C)cc1C contain?
### Response:
1 | cleanmol |
### Question:
Is COCCOC1C(N)CC1Oc1ccc(C)cc1C a valid canonical SMILES?
### Response:
Yes | cleanmol |
### Question:
How many heavy atoms does COCCOC1C(N)CC1Oc1ccc(C)cc1C have?
### Response:
19 | cleanmol |
### Question:
How many nitrogen atoms does COCCOC1C(N)CC1Oc1ccc(C)cc1C contain?
### Response:
1 | cleanmol |
### Question:
How many aromatic rings does COCCOC1C(N)CC1Oc1ccc(C)cc1C have?
### Response:
1 | cleanmol |
### Question:
How many H-bond donors and acceptors does COCCOC1C(N)CC1Oc1ccc(C)cc1C have?
### Response:
0 donors, 2 acceptors | cleanmol |
### Question:
How many stereocenters does COCCOC1C(N)CC1Oc1ccc(C)cc1C contain?
### Response:
0 | cleanmol |
Compound: C44H72N7O8+
SMILES: CC(C)(C)OC(=O)NCC[N+](C)(CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Nc1cnc2ccccc2c1)CCNC(=O)OC(C)(C)C
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N+1][Branch1][C][C][Branch2][Branch1][#Branch2][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][... | molecule_doc |
Compound: C9H11NO4S
SMILES: O=C(NCCOS(=O)O)c1ccccc1
SELFIES: [O][=C][Branch1][#Branch2][N][C][C][O][S][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H11NO4S/c11-9(8-4-2-1-3-5-8)10-6-7-14-15(12)13/h1-5H,6-7H2,(H,10,11)(H,12,13)
Formula: C9H11NO4S
IUPAC: 2-benzamidoethyl hydrogen sulfite
| molecule_doc |
Compound: C27H21NO2
SMILES: CCc1nc2c(o1)c1c3cccc(C)c3ccc1c1oc(-c3ccccc3)c(C)c21
SELFIES: [C][C][C][=N][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][O][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Rin... | molecule_doc |
Compound: C18H19N4O2+
SMILES: C[n+]1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1C=NO
SELFIES: [C][N+1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][C][=N][O]
InChI: InChI=1S/C18H18N4O2/c1-22-12-14(6-7-15(22)11-21-24)1... | molecule_doc |
Compound: C14H18BrFN2O
SMILES: CC1CC(C)CN(C(=O)c2cc(N)c(F)cc2Br)C1
SELFIES: [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br][C][Ring2][Ring1][C]
InChI: InChI=1S/C14H18BrFN2O/c1-8-3-9(2)7-18(6-8)14(19)10-4-13(17)12(16)5-11... | molecule_doc |
Compound: C14H16BrCl2NO2
SMILES: O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl)CC1
SELFIES: [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][C][Branch1][Branch1][O][C][C][Cl][C][C][Ring1][#Branch2]
InChI: InChI=1S/C14H16BrCl2NO2/c15-12-9-10(1-2-13(12)17)14(19)18-6-3-11(4-7-18)20-8-5... | molecule_doc |
### Question:
How many rings does O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl)CC1 contain?
### Response:
1 | cleanmol |
### Question:
Is O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl) a valid canonical SMILES?
### Response:
No | cleanmol |
### Question:
How many heavy atoms does O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl)CC1 have?
### Response:
20 | cleanmol |
### Question:
How many nitrogen atoms does O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl)CC1 contain?
### Response:
1 | cleanmol |
### Question:
How many aromatic rings does O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl)CC1 have?
### Response:
1 | cleanmol |
### Question:
How many H-bond donors and acceptors does O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl)CC1 have?
### Response:
0 donors, 3 acceptors | cleanmol |
### Question:
How many stereocenters does O=C(c1ccc(Cl)c(Br)c1)N1CCC(OCCCl)CC1 contain?
### Response:
0 | cleanmol |
Compound: C4H14N4
SMILES: NC[C@@H](N)[C@H](N)CN
SELFIES: [N][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][N][C][N]
InChI: InChI=1S/C4H14N4/c5-1-3(7)4(8)2-6/h3-4H,1-2,5-8H2/t3-,4-/m1/s1
Formula: C4H14N4
IUPAC: (2R,3R)-butane-1,2,3,4-tetramine
| molecule_doc |
Compound: C18H27ClN2O3
SMILES: CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c(C)c2O)CC1
SELFIES: [C][C][C][C][N][C][C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][=Branch2][O][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C18H27ClN2O3/c1-3-4-7-21-8-5-13(... | molecule_doc |
### Question:
How many rings does CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c(C)c2O)CC1 contain?
### Response:
2 | cleanmol |
### Question:
Is CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c(C)c2O)CC1 a valid canonical SMILES?
### Response:
Yes | cleanmol |
### Question:
How many heavy atoms does CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c(C)c2O)CC1 have?
### Response:
24 | cleanmol |
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