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molecules.csv
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molecules.csv
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"Percentage of valid molecules: 96.0
"
"Internal Tanimoto similarity: 0.77
"
SMILES,pIC50,BBB,MW,logP,SAS,QED
Cc1ccc(-c2ccccc2)cc1C(=O)C1CCCN(C(=O)C23CCCCC2(C(=O)C2CCCC2)C3)C1,7.14,1.0,497.68,6.79,3.8,0.41
CC(=O)C1CCN(C(=O)C2CCCCC2)CC1 ,7.69,1.0,237.34,2.39,1.94,0.74
COc1ccc2c(c1)CCN(C(=O)C1CCC(C(=O)C3CCCC3)C1)C2 ,7.6,0.99,355.48,3.76,3.09,0.83
CCC(C)C1CCN(C(=O)C2(C)CCN(Cc3cccccc3=O)C2)C1 ,7.69,1.0,356.51,3.15,3.65,0.81
CC(=O)C1CCCC1C(=O)N1CCC(C(=O)C2CCCCC2)CC1 ,7.61,1.0,333.47,3.38,3.15,0.79
CCC(O)C1CCCN1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.62,0.99,350.5,2.57,3.31,0.85
CC(=O)C1CCCC1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.78,1.0,333.47,3.38,3.42,0.79
CC(=O)C1C(CO)C1CC=C(C(=O)O)C1CC=CCCCCCC1 ,7.83,1.0,334.46,3.75,4.7,0.57
CC(=O)C1CCCC1C(=O)C1CCCN(C(=O)C2=CCCCC2)C1 ,7.82,1.0,331.46,3.3,3.72,0.79
CN(C(=O)C1CCCCC1)C1CCNC1 ,6.83,1.0,210.32,1.39,2.72,0.75
COc1cc2c(cc1OCCC(=O)C(C)C1CCCC1)C(=O)N2C ,7.06,1.0,331.41,3.45,2.99,0.77
Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1C(=O)C1CCCN1C(=O)C1CCc2ccccc21 ,7.02,1.0,485.63,7.23,3.06,0.28
CCCCc1ccc(-c2ccccc2)cc1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.66,1.0,431.62,6.7,2.67,0.46
C=C(C(=O)C1CCCC1C(C)=O)N1CCC(C(=O)C2CCCCC2)CC1 ,7.72,1.0,359.51,3.94,3.61,0.67
CCC(C)C1CCC(C(=O)C2CCCN(Cc3ccccc3)C2)C1 ,7.75,1.0,327.51,4.93,3.41,0.74
CCC(=O)c1ccccc1C(=O)C1CCCN(CCc2ccccc2)C1 ,7.59,0.99,349.47,4.42,2.51,0.69
CC(=O)C1CCCN(C(=O)C2CC2)C1 ,7.63,1.0,195.26,1.22,2.46,0.66
CC(=O)C1CCCN(C(=O)C2(Cc3ccccc3)CC2)CC1 ,7.73,1.0,299.41,3.23,2.64,0.86
CC(=O)C1CCC(C(=O)C2CCCC2)C1 ,7.6,1.0,208.3,2.75,3.09,0.71
O=CC1CCCN(C(=O)C2CCCCC2)C1 ,7.36,1.0,223.32,2.0,2.71,0.67
CC(=O)C1CC(C(=O)C2CCCCC2)CCC1=O ,6.81,1.0,250.34,2.71,3.35,0.72
CCOC(=O)C1CCCN=C1Nc1ccccc1 ,6.65,0.97,246.31,2.47,2.91,0.83
CNC(=O)C1CCCN(Cc2ccccc2)C1 ,7.12,1.0,232.33,1.64,2.12,0.86
CCC1CCC(OC(=O)C2Cc3ccccc3Cc3ccccc32)C1 ,7.76,1.0,334.46,5.04,3.29,0.74
CC(=O)C1CCCN=C(N2CCCCC2)C1 ,7.67,1.0,222.33,2.26,3.16,0.68
Cc1ccc(-c2ccccc2)cc1C(=O)N1CCC(Nc2ccccc2)CC1 ,7.03,1.0,370.5,5.38,1.86,0.67
CC(=O)C1CCCC1C(=O)C1CCCN(Cc2ccccc2)C1 ,7.61,1.0,313.44,3.47,3.2,0.84
CC(=O)C1CCCN1C(=O)C1CCCCC1C(=O)C1CCC(C(=O)C2CCCCC2)C1 ,7.74,1.0,429.6,4.51,3.97,0.62
Cc1ccc(-c2ccccc2)cc1C(=O)N1CCCN(C(=O)C2CCCCC2)CC1 ,7.39,1.0,404.55,4.92,2.0,0.73
Cc1cc(Cc2ccccc2)cc(-c2ccccc2)c1C(=O)C1CCN(C(=O)C2CCCCC2)CC1 ,7.48,1.0,479.66,7.25,2.34,0.35
CC(=O)C1CCC(C(=O)C2CCCCC2)C1 ,7.66,1.0,222.33,3.14,3.06,0.73
CCC(C)=CC=CC=CC1C(C(=O)O)C2CCC(=O)C12 ,7.62,1.0,274.36,3.38,4.43,0.78
CC(=O)C1CCCC(C(=O)C2CCCCC2)C1 ,7.68,1.0,236.35,3.53,3.03,0.75
COC(=O)C1CCCN1C(=O)C(=O)N1CCC(C(=O)C2CCCCC2)CC1 ,7.59,1.0,378.47,1.54,2.94,0.55
COc1ccccc1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.78,0.99,329.44,3.7,2.42,0.79
CC(=O)C1c2ccccc2CC(=O)C1CCCN ,6.61,1.0,245.32,1.84,3.36,0.88
CC(=O)N1CCCC1C(=O)CCCCC1CCCCC1 ,7.7,0.99,279.42,3.71,2.67,0.7
CCc1ccccc1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.85,1.0,327.47,4.25,2.53,0.78
NCCC1=C(C(=O)C2CCC(C(=O)C3CCCCC3)CC2)CCCC1 ,7.35,0.93,345.53,4.73,2.91,0.76
CC(=O)c1ccccc1N1CCN(C(=O)C2CCCCCC2)CC1 ,7.86,0.99,328.46,3.51,1.93,0.63
COc1ccccc1C(=O)N1CCCN(C(=O)C2CCCN(C(=O)C3CCCC3)CC2)C1 ,7.13,1.0,441.57,3.15,2.77,0.72
CC(=O)C1CCC(Cc2ccccc2)C1 ,7.72,1.0,202.3,3.23,2.57,0.74
CC(=O)C1CCCN1C(=O)C(C)C1CCCC1 ,7.94,0.98,237.34,2.39,3.04,0.76
CC(=O)c1ccccc1C(=O)N1CCC(C(=O)C2CCCCC2)C1 ,7.51,1.0,327.42,3.5,2.63,0.8
CC(=O)C1CN(C(=O)C2CCCCC2)c2ccccc21 ,6.77,1.0,271.36,3.29,2.74,0.83
CC(=O)C1CCCN1C(=O)C1CCCNC1=O ,6.65,1.0,238.29,0.09,3.23,0.69
CC(=O)c1ccccc1C(=O)C1CCCN1C(=O)C1CCCCC1 ,8.06,1.0,327.42,3.64,2.58,0.79
CC(=O)C1CCCN1C(=O)C1CCN(C(=O)C2CCCCC2)CC1 ,7.73,1.0,334.46,2.39,2.57,0.8
CC(=O)C1CCCN(C(=O)C2CCC(Oc3ccccc3)CC2)C1 ,7.51,1.0,329.44,3.45,2.58,0.85
CC(=O)C1CCC(C(=O)C2CCCCC2)CC1 ,7.74,1.0,236.35,3.53,2.29,0.75
CCC(=O)N1CCN(C(=O)C2CCC(C(=O)C3CCCC3)CC2)CC1 ,7.9,0.99,348.49,2.63,2.32,0.78
CCCCC(=O)C1CCCN(CC=O)C1 ,7.63,1.0,211.3,1.66,2.89,0.63
CC(=O)C1CCCN(C(=O)C2CCCN2)C1 ,7.69,1.0,224.3,0.57,3.05,0.75
CC(=O)CCC1CCCC(C(=O)C2CCCCC2)C1 ,7.77,1.0,264.41,4.31,3.07,0.74
COC(=O)C1CCCN1C(=O)C1CCCN(C(=O)C2CCC(CCc3ccccc3)CC2)C1 ,7.2,1.0,454.61,3.83,3.01,0.61
CCOc1ccccc1C(=O)N1CCC(C(=O)C2CCCCC2)CC1 ,7.76,0.86,343.47,4.09,2.07,0.81
CC(=O)C1CCN(C(=O)C2CCCCC2)C1 ,7.72,1.0,223.32,2.0,2.43,0.72
CCC(C)(C(=O)C1CCCN(C(=O)C2CCCCC2)C1)C1CCCC1 ,7.72,1.0,347.54,4.98,3.31,0.7
Cc1ccccc1C(=O)N1CCC(C(=O)C2CCCCC2)CC1 ,7.65,1.0,313.44,4.0,2.01,0.85
CC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCCC1 ,7.86,0.99,320.43,2.14,2.88,0.8
COC(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.5,1.0,253.34,1.98,2.38,0.71
C=C(CCCCc1ccccc1)C(=O)C1CCCC1CC=Cc1ccccc1 ,6.9,1.0,372.55,7.04,3.22,0.32
CC(=O)C1CCCN1C(=O)C1CCCC1c1ccccc1 ,6.99,1.0,285.39,3.15,3.02,0.86
CCc1ccccc1C(=O)C1CCN(C(=O)C2CCCCC2)C1 ,7.79,1.0,313.44,3.86,2.5,0.79
CC(=O)C1CCC(C(=O)C2=CCCCC2)C1 ,7.68,1.0,220.31,3.06,3.4,0.73
COC(=O)C1CCCN1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.64,1.0,350.46,1.97,2.86,0.73
CC(=O)C1CCCN(C(=O)C2CCCCN2)c2ccccc21 ,6.82,1.0,300.4,2.63,3.17,0.91
CC(=O)C1CCCN1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.72,1.0,334.46,2.39,2.89,0.8
Cc1ccccc1C(=O)N1CCN(C(=O)C23CCCCC2CCC3)CC1 ,8.08,0.81,354.49,3.64,3.03,0.81
Cc1ccccc1C(=O)C1CCCN(C2CCCC2)C(=O)C2CCCN2C(=O)C2CCC(=O)C2C1 ,7.36,1.0,478.63,4.34,4.15,0.61
COc1ccc(-c2ccccc2)cc1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.86,0.99,405.54,5.36,2.53,0.63
Cc1ccccc1C(=O)N1CCCN(C(=O)C2CCCCC2)C1 ,7.39,0.99,314.43,3.21,2.12,0.84
CC(=O)C1CCCN(C(=O)C2CCCCN2)C1 ,7.61,1.0,238.33,0.96,3.03,0.78
COC(=O)C1CC=CC2=C(O2)C1=O ,6.8,1.0,180.16,0.55,3.97,0.44
CCCCCCc1ccccc1C(=O)C1CCC(C(=O)C2CCCCC2)CC1 ,7.83,1.0,382.59,6.95,2.35,0.34
CC(=O)C1CCCCC1C(=O)C1CCCN(C(=O)C2CCCCC2)C1C ,7.73,1.0,361.53,4.16,3.74,0.76
COCC=Cc1ccc(-c2ccccc2)cc1 ,6.62,1.0,224.3,4.01,1.74,0.76
CC(=O)C1CCCN(C(=O)C2CCCO2)C1 ,7.56,1.0,225.29,0.99,2.96,0.7
CCC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCCC1 ,7.82,0.91,334.46,2.53,2.97,0.79
CC(=O)C1CCCN1C(=O)C1CCCCC1 ,7.87,1.0,223.32,2.15,2.4,0.72
CC(=O)C1CCCN(C(=O)C2CCCN2C(=O)C23CCCCC(C2)C3)C1 ,7.44,1.0,360.5,2.78,4.09,0.78
CCC(=O)N1CCN(C(=O)C2CCCCC2)CC1 ,7.79,0.99,252.36,1.65,1.87,0.75
CC(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.62,1.0,237.34,2.39,2.44,0.74
CC(=O)C1Cc2ccccc2N1C(=O)C1CCCCC1 ,8.0,0.98,271.36,3.11,2.59,0.83
CCCCOC(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.48,1.0,295.42,3.15,2.45,0.58
COCc1ccccc1C(=O)N1CCC(C(=O)C2CCCCC2)C1 ,7.62,0.98,329.44,3.44,2.67,0.83
CC(=O)C1CCCN(C(=O)C2(C)CCCC2)C1 ,7.51,1.0,237.34,2.39,2.87,0.74
COc1ccccc1C(=O)C1CCN(C(=O)C2CCCCC2)CC1 ,7.9,0.99,329.44,3.7,1.94,0.79
COc1ccc(-c2ccccc2)cc1C(=O)N1CCCN(C(=O)C2CCCCC2)CC1 ,7.37,0.98,420.55,4.62,2.02,0.73
CC(=O)C1CCCC1C(=O)C1CCCN1C(=O)C1CCCCC1 ,7.98,1.0,319.45,3.13,3.39,0.8
CC(=O)c1ccccc1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.79,1.0,341.45,3.89,2.58,0.78
CC(=O)C1=C(C(=O)C2CCCCC2)CC1=CC(=O)N1CCN(Cc2ccccc2)CC1 ,7.39,1.0,420.55,3.7,2.72,0.66
CN1CCCC1C(=O)CCCCC1CCC(C(=O)C2CCCC2)C(Cc2ccccc2)C1 ,7.38,1.0,437.67,6.24,3.75,0.41
CC(=O)C1CCCC1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCC1 ,7.66,0.99,402.54,2.73,3.67,0.71
CC(=O)C1CCCCC1C(=O)C1CCCN(C(=O)C2CCCCC2)C1 ,7.77,1.0,347.5,3.77,3.4,0.78
Cc1ccc(-c2ccccc2)cc1C(=O)N1CCC(C(=O)C2CCCCC2)CC1 ,7.58,1.0,389.54,5.66,2.12,0.68
CC(=O)C1CCCCN(C(=O)C2CCCCC2)C1 ,7.61,1.0,251.37,2.78,2.44,0.76
Cc1ccccc1C(=O)N1CCN(C(=O)C2CCCCC2)CC1 ,7.79,0.99,314.43,2.86,1.8,0.84
CN(C)C(=O)N1CCCC1C(=O)C1CCCC1 ,7.35,0.78,238.33,1.89,2.85,0.74
Cc1cccc(-c2ccc(C(=O)C3CCCN(CCCO)C3=O)cc2)c1 ,7.27,1.0,351.45,3.47,2.64,0.64