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You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H11F3N2O2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atom... | Yes | C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H19F3N4O
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
N: 4 atoms... | Yes | C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H15NO3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 3 atoms -... | Yes | CCC(O)(COC(N)=O)c1ccccc1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H21NO
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - ... | Yes | CN(C)CCC=C2c1ccccc1COc3ccccc23 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H29FO4
Total Rings: 4
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
F: 1 atoms -... | Yes | [C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](C4)C)C(=O)C)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H12N2O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
O: 2 atoms - Electronic Configuration: 2s22p4
C: 18 atoms ... | No | Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-] | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H21NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 1 atoms -... | Yes | C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H19N3O5S
Total Rings: 3
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
O: 5 atoms... | No | COC1=C(N3C(SC1)C(NC(=O)C(N)C2C=CCC=C2)C3=O)C(O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C8H12ClN2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
Cl: 1 atoms - Electronic Configuration: 3s23p5
C: 8 atoms -... | Yes | [Cl].C1=CC=CC=C1CCNN | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H20N2O
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
O: 1 atoms -... | Yes | C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H17FN2S
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
F: 1 atoms ... | Yes | C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H21ClN2O8
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 2 atom... | No | CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C24H30N4O9S2
Total Rings: 5
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 24 atoms - Electronic Configuration: 2s22p2
S: 2 atom... | No | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H20N2O6S
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 6 atoms... | No | COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H12N2O2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atoms ... | Yes | C1=CC=CC=C1C2OC(=NC2=O)N(C)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C21H27NO4
Total Rings: 6
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 4 atoms - Electronic Configuration: 2s22p4
C: 21 atoms -... | Yes | OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H15N3O
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 3 atoms -... | Yes | C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H28F2O4
Total Rings: 4
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
F: 2 atoms ... | Yes | [C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H15ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atom... | Yes | C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H17NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 1 atoms -... | Yes | C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H29NO4
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
O: 4 atoms -... | Yes | C(C1(OC(COC(N)=O)CO1)C)CCCCCCCC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C12H12N2O3
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 12 atoms - Electronic Configuration: 2s22p2
N: 2 atoms ... | No | CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H25Cl2N3O
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
Cl: 2 ato... | Yes | c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C46H56N4O10
Total Rings: 9
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 46 atoms - Electronic Configuration: 2s22p2
O: 10 atom... | Yes | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H27ClN4O3
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 4 atom... | Yes | [C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C26H34F2O7
Total Rings: 5
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 26 atoms - Electronic Configuration: 2s22p2
O: 7 atoms ... | Yes | [C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H17N3O6S2
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 6 atom... | No | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H23ClN2O2
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
O: 2 atom... | No | CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H17N3O5
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
N: 3 atoms ... | Yes | C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: CH2Cl2
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 1 atoms - Electronic Configuration: 2s22p2
Cl: 2 atoms - El... | Yes | C(Cl)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H27NO2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 2 atoms -... | Yes | C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C6H10N2O3
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 6 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - ... | Yes | C(N1CC(O)CC1=O)C(N)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C2H5Cl
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 2 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms - El... | Yes | C(C)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H21NO4
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
N: 1 atoms -... | No | CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C21H26BrNO3
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
Br: 1 atoms - Electronic Configuration: higher configurat... | No | [Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H20N2O3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
O: 3 atoms ... | Yes | C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C21H26Cl2O4
Total Rings: 4
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 21 atoms - Electronic Configuration: 2s22p2
Cl: 2 atom... | Yes | [C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H18NO5-
Total Rings: 3
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
O: 5 atoms ... | No | COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C9H12N6
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 9 atoms - Electronic Configuration: 2s22p2
N: 6 atoms - El... | No | CN(C)c1cc(C2=NC(N)=NN2)ccn1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H21NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 1 atoms -... | No | CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H20ClNO
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms... | Yes | C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H18N2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
N: 2 atoms - ... | Yes | C2=C(C(NC(CC1=CC=CC=C1)C)C#N)C=CC=C2 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H29NO2
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
N: 1 atoms -... | Yes | [C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H13ClN2O4S
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 2 ato... | Yes | C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H26N2O4
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
O: 4 atoms ... | Yes | C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H19ClN4
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
N: 4 atoms ... | Yes | C3=C(N2CCN(C\C=C\C1=CC=CC=C1)CC2)N=NC(=C3)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H29NO
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 1 atoms - Electronic Configuration: 2s22p4
C: 19 atoms - ... | Yes | OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H17NO3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 3 atoms -... | Yes | COc1cc(CCN)cc(OC)c1OC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H22ClN5O4S2
Total Rings: 5
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 5 at... | Yes | C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H16N4O2
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 4 atoms ... | Yes | C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C9H17NO3
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 9 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - E... | Yes | C(NC(C(C)(C)C)=O)CCC(O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C66H75Cl2N9O24
Total Rings: 12
Aromatic Rings: 5
Atomic Composition and Electronic Structure:
C: 66 atoms - Electronic Configuration: 2s22p2
N: 9 a... | No | CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H18N2O3S
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
O: 3 atoms... | Yes | C2=C(OCC1=NN=C(S1)C(C)C)C=CC3=C2OC(=O)C(=C3C)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H10BrClN4S
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
Br: 1 at... | Yes | C1=C(Br)SC2=C1C(=NCC3=NN=C([N]23)C)C4=C(C=CC=C4)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C12H15N3O2S
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 12 atoms - Electronic Configuration: 2s22p2
S: 1 atoms... | Yes | CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C9H8N2O2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
N: 2 atoms - Electronic Configuration: 2s22p3
C: 9 atoms - E... | Yes | NC1=NC(=O)C(O1)c2ccccc2 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H21NO3
Total Rings: 5
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 3 atoms - Electronic Configuration: 2s22p4
C: 19 atoms -... | Yes | O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H25ClN2OS
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
O: 1 atoms - Electronic Configuration: 2s22p4
C: 22 atom... | Yes | OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C23H33FN2O2
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 23 atoms - Electronic Configuration: 2s22p2
N: 2 atoms... | Yes | C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C10H17NO2
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 10 atoms - Electronic Configuration: 2s22p2
O: 2 atoms -... | Yes | CCC1(CC)C(=O)NCC(C)C1=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H29N3S2
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
S: 2 atoms ... | Yes | CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H21ClN2
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms... | Yes | C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C7H8N4O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 7 atoms - Electronic Configuration: 2s22p2
N: 4 atoms - E... | Yes | Cn1cnc2NC(=O)N(C)C(=O)c12 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C5H14NO+
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 5 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - E... | Yes | C[N+](C)(C)CCO | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H23NO
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - ... | Yes | C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H23N3
Total Rings: 3
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - ... | Yes | C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H23FN2O3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
N: 2 atoms... | Yes | C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H21ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
O: 2 atom... | Yes | C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H21ClN2
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
N: 2 atoms ... | Yes | C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H20N2O2
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
N: 2 atoms ... | Yes | C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C23H23N3O5
Total Rings: 5
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 23 atoms - Electronic Configuration: 2s22p2
O: 5 atoms ... | Yes | CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C33H40N2O12
Total Rings: 5
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 33 atoms - Electronic Configuration: 2s22p2
O: 12 atom... | No | COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)[C@@H](N)CC(C)C)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H14Cl2N2O2
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 17 atoms - Electronic Configuration: 2s22p2
Cl: 2 at... | Yes | C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C35H42FNO8
Total Rings: 6
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 35 atoms - Electronic Configuration: 2s22p2
O: 8 atoms ... | Yes | [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C(CNC(C6=CC=CC=C6)=O)C)=O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C13H21N3O3
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 13 atoms - Electronic Configuration: 2s22p2
N: 3 atoms ... | No | CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C23H33FN2O2
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 23 atoms - Electronic Configuration: 2s22p2
N: 2 atoms... | Yes | C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C10H11ClF3N3
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
F: 3 atoms - Electronic Configuration: 2s22p5
C: 10 atom... | Yes | FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H27NO3
Total Rings: 3
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
O: 3 atoms -... | Yes | C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C7H14BrNO
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 7 atoms - Electronic Configuration: 2s22p2
N: 1 atoms - ... | Yes | C(C(C(C)C)(C(N)=O)Br)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C14H21ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 14 atoms - Electronic Configuration: 2s22p2
N: 2 atom... | Yes | C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H31N3O6S
Total Rings: 3
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
O: 6 atoms... | No | CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C19H25NO
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 19 atoms - Electronic Configuration: 2s22p2
O: 1 atoms - ... | Yes | C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C24H28FN3O
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 24 atoms - Electronic Configuration: 2s22p2
N: 3 atoms ... | Yes | C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H16ClNO
Total Rings: 4
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
Cl: 1 atoms - Electronic Configuration: 3s23p5
C: 17 atoms... | Yes | Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H17ClFN3O4
Total Rings: 4
Aromatic Rings: 3
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 3 ato... | Yes | Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12.OC(=O)\C=C/C(O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C2H2ClF3
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 2 atoms - Electronic Configuration: 2s22p2
Cl: 1 atoms - ... | Yes | C(CCl)(F)(F)F | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C18H20O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 18 atoms - Electronic Configuration: 2s22p2
O: 2 atoms - ... | No | CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H16N2O3
Total Rings: 1
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 3 atoms ... | Yes | C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C10H13N5O4
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 10 atoms - Electronic Configuration: 2s22p2
N: 5 atoms ... | No | CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H24ClNO2
Total Rings: 2
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
H: 1 atoms - Electronic Configuration: 1s1
C: 17 atoms - ... | Yes | [H+].C2=C(C1(C(N(C)C)C=CCC1)C(OCC)=O)C=CC=C2.[Cl-] | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H15ClN2O2
Total Rings: 1
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
C: 11 atoms - Electronic Configuration: 2s22p2
O: 2 atom... | Yes | C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H19NO2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
O: 2 atoms -... | Yes | C2=C(OC(OC1=CC=CC=C1)CN(C)C)C=CC=C2 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H24N4O3
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 4 atoms ... | Yes | C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C11H12N2O2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
N: 2 atoms - Electronic Configuration: 2s22p3
C: 11 atoms ... | Yes | N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C16H17BrN2
Total Rings: 2
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 16 atoms - Electronic Configuration: 2s22p2
N: 2 atoms ... | Yes | CN(C)C/C=C(/c1ccc(Br)cc1)c2cccnc2 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C17H23N5O2
Total Rings: 4
Aromatic Rings: 1
Atomic Composition and Electronic Structure:
O: 2 atoms - Electronic Configuration: 2s22p4
C: 17 atoms ... | Yes | O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C3H7NO2
Total Rings: 0
Aromatic Rings: 0
Atomic Composition and Electronic Structure:
N: 1 atoms - Electronic Configuration: 2s22p3
C: 3 atoms - El... | Yes | NC(=O)OCC | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C20H23N3
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 20 atoms - Electronic Configuration: 2s22p2
N: 3 atoms - ... | Yes | C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C15H15N3O
Total Rings: 3
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 15 atoms - Electronic Configuration: 2s22p2
N: 3 atoms -... | Yes | C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3 | scaffold | 2 | smiles | |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Molecular Information:
Formula: C22H25NO2
Total Rings: 5
Aromatic Rings: 2
Atomic Composition and Electronic Structure:
C: 22 atoms - Electronic Configuration: 2s22p2
N: 1 atoms -... | Yes | C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5 | scaffold | 2 | smiles |
End of preview. Expand in Data Studio
YAML Metadata Warning:empty or missing yaml metadata in repo card
Check out the documentation for more information.
BBBP Dataset
This dataset contains BBBP (Blood-Brain Barrier Penetration) molecule images generated from SMILES strings.
Dataset Structure
- Question: The question associated with the molecule
- Answer: The answer associated with the molecule
- TargetMolecule: SMILES representation of the molecule
- SampleMethod: Method used for sampling
- SampleNum: Sample number
- SampleRep: Sample representation
- file_name: The file path to the molecule image
Usage
from datasets import load_dataset
dataset = load_dataset("ChemVision/BBBP-V-SMILES-2")
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