Pubchem CID
int64 28.3M
56.5M
| SMILES
stringlengths 3
1.87k
|
|---|---|
28,303,737 |
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)O)CN
|
28,303,739 |
C1=CC=C2C(=C1)C=CC=C2CN3C4=CC=CC=C4N=C3CN
|
28,303,741 |
C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)F)CN
|
28,303,743 |
C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CN)F
|
28,303,745 |
CC1=CC=CC=C1CN2C3=CC=CC=C3N=C2CN
|
28,303,747 |
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)[N+](=O)[O-])CN
|
28,303,750 |
C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC(=C3Cl)Cl)Cl)CN
|
28,303,752 |
CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CN
|
28,303,754 |
CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CN
|
28,303,755 |
C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)[O-])C[NH3+]
|
28,303,756 |
C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)O)CN
|
28,303,758 |
C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CN)C#N
|
28,303,760 |
C=CCN1C2=CC=CC=C2N=C1CN
|
28,303,762 |
CCCN1C2=CC=CC=C2N=C1CN
|
28,303,764 |
CCCCN1C2=CC=CC=C2N=C1CN
|
28,303,766 |
CCCCCN1C2=CC=CC=C2N=C1CN
|
28,303,768 |
CCCCCCN1C2=CC=CC=C2N=C1CN
|
28,303,770 |
C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C2CN
|
28,303,772 |
C1=CC=C2C(=C1)N=C(N2CC#N)CN
|
28,303,774 |
CC(C)N1C2=CC=CC=C2N=C1CN
|
28,303,777 |
CC(C)CN1C2=CC=CC=C2N=C1CN
|
28,303,779 |
C1=CC=C(C=C1)CCCN2C3=CC=CC=C3N=C2CN
|
28,303,780 |
C1=CC=C2C(=C1)N=C(N2CCC(=O)[O-])C[NH3+]
|
28,303,781 |
C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CN
|
28,303,783 |
CC1=CC(=CC=C1)OCCN2C3=CC=CC=C3N=C2CN
|
28,303,785 |
CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CN
|
28,303,787 |
C1=CC=C2C(=C1)N=C(N2CCOC3=CC=C(C=C3)Cl)CN
|
28,303,789 |
COC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CN
|
28,303,791 |
CC(C)(C)C1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CN
|
28,303,793 |
C1=CC=C2C(=C1)C=CC=C2OCCN3C4=CC=CC=C4N=C3CN
|
28,303,795 |
C1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CN
|
28,303,797 |
CC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CN
|
28,303,799 |
C1=CC=C2C(=C1)N=C(N2CCCOC3=CC=C(C=C3)Cl)CN
|
28,303,801 |
CC1=CC(=CC=C1)OCCCN2C3=CC=CC=C3N=C2CN
|
28,303,803 |
CCC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CN
|
28,303,805 |
COC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CN
|
28,303,807 |
C1=CC=C(C=C1)OCCCCN2C3=CC=CC=C3N=C2CN
|
28,303,809 |
CC1=CC(=CC=C1)OCCCCN2C3=CC=CC=C3N=C2CN
|
28,303,811 |
CC1=CC=C(C=C1)OCCCCN2C3=CC=CC=C3N=C2CN
|
28,303,813 |
CC1=CC=CC=C1OCCCCN2C3=CC=CC=C3N=C2CN
|
28,303,815 |
C1=CC=C2C(=C1)N=C(N2CCCCOC3=CC=C(C=C3)Cl)CN
|
28,303,817 |
C1=CC=C2C(=C1)N=C(N2CCO)CN
|
28,303,823 |
CC1=C(C(=NO1)C)CN2C3=CC=CC=C3N=C2CN
|
28,303,825 |
CC(=C)CN1C2=CC=CC=C2N=C1CN
|
28,303,827 |
C1CCN(C1)CCN2C3=CC=CC=C3N=C2CN
|
28,303,829 |
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C#N)CN
|
28,303,831 |
C1=CC=C2C(=C1)N=C(N2CCCO)CN
|
28,303,833 |
CN(C)CCN1C2=CC=CC=C2N=C1CN
|
28,303,835 |
C1CCN(CC1)CCN2C3=CC=CC=C3N=C2CN
|
28,303,837 |
CN(C)CCCN1C2=CC=CC=C2N=C1CN
|
28,303,839 |
C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=CC=CC=C4N=C3CN
|
28,303,841 |
C1COCCN1CCN2C3=CC=CC=C3N=C2CN
|
28,303,869 |
C[C@@H](C1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl)N
|
28,303,889 |
C[C@@H](C1=NC2=CC=CC=C2N1CC3=CC(=CC=C3)Cl)N
|
28,303,947 |
CCCN1C2=CC=CC=C2N=C1[C@@H](C)N
|
28,303,949 |
CCCN1C2=CC=CC=C2N=C1[C@H](C)N
|
28,303,971 |
CCN1C2=CC=CC=C2N=C1[C@@H](C)N
|
28,303,973 |
CCN1C2=CC=CC=C2N=C1[C@H](C)N
|
28,303,975 |
C[C@H](C1=NC2=CC=CC=C2N1C)N
|
28,303,977 |
C[C@@H](C1=NC2=CC=CC=C2N1C)N
|
28,303,983 |
C[C@H](C1=NC2=CC=CC=C2N1CC(C)C)N
|
28,303,985 |
C[C@@H](C1=NC2=CC=CC=C2N1CC(C)C)N
|
28,304,063 |
C[C@H](C1=NC2=CC=CC=C2N1CCO)N
|
28,304,065 |
C[C@@H](C1=NC2=CC=CC=C2N1CCO)N
|
28,304,115 |
C1=CC=C2C(=C1)N=C(N2CC(=O)O)C3=CC(=CC=C3)N
|
28,304,124 |
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,125 |
CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,126 |
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Cl)C4=CC(=CC=C4)N
|
28,304,127 |
C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N)Cl
|
28,304,128 |
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)C4=CC(=CC=C4)N
|
28,304,129 |
C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)Cl)C4=CC(=CC=C4)N
|
28,304,131 |
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)O)C4=CC(=CC=C4)N
|
28,304,132 |
C1=CC=C2C(=C1)C=CC=C2CN3C4=CC=CC=C4N=C3C5=CC(=CC=C5)N
|
28,304,133 |
C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)F)C4=CC(=CC=C4)N
|
28,304,134 |
C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N)F
|
28,304,135 |
CC1=CC=CC=C1CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,136 |
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)N
|
28,304,137 |
CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,138 |
CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,140 |
C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)O)C4=CC(=CC=C4)N
|
28,304,141 |
C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N)C#N
|
28,304,142 |
C=CCN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,143 |
CCCN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,144 |
CCCCN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,145 |
CCCCCN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,146 |
CCCCCCN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,147 |
C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,148 |
C1=CC=C2C(=C1)N=C(N2CC#N)C3=CC(=CC=C3)N
|
28,304,149 |
CCN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,150 |
CC(C)CCN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,151 |
CC(C)CN1C2=CC=CC=C2N=C1C3=CC(=CC=C3)N
|
28,304,152 |
C1=CC=C(C=C1)CCCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,154 |
C1=CC=C2C(=C1)N=C(N2CCC(=O)O)C3=CC(=CC=C3)N
|
28,304,155 |
CC1=CC(=CC=C1)OCCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,156 |
CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,157 |
C1=CC=C2C(=C1)N=C(N2CCOC3=CC=C(C=C3)Cl)C4=CC(=CC=C4)N
|
28,304,158 |
COC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,159 |
C1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,160 |
CC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
28,304,161 |
CC1=CC(=CC=C1)OCCCN2C3=CC=CC=C3N=C2C4=CC(=CC=C4)N
|
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