smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(C1CN1)C1=NSN=C1 | O=C(c1cnsn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cnsn1)C1CN1 | 155.182 | 36.0302 | -0.3074 | 5 | 1 | 15 | 64.79 |
ClC1=C2N(C=CC2=O)C=C1 | O=C1C=Cn2ccc(Cl)c21 | false | CC1CCC2CCC(C)C12 | O=C1C=Cn2cccc21 | 153.568 | 39.1025 | 1.8085 | 2 | 0 | 14 | 22 |
CNC1=C(C)SC(N)=C1O | CNc1c(C)sc(N)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 44.6799 | 1.38602 | 4 | 3 | 20 | 58.28 |
CCC(O)C1=NC=C(O)S1 | CCC(O)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.21 | 39.0296 | 1.2921 | 4 | 2 | 19 | 53.35 |
OC1CC11NC=CS1(=O)=O | O=S1(=O)C=CNC12CC2O | false | CC1CC12CCCC2(C)C | O=S1(=O)C=CNC12CC2 | 161.182 | 34.5503 | -1.0635 | 4 | 2 | 17 | 66.4 |
CN1C(=C)C(CO)NC1=S | C=C1C(CO)NC(=S)N1C | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
CNC(=O)C1=CNC=C1Cl | CNC(=O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 158.588 | 39.1929 | 1.0277 | 1 | 2 | 17 | 44.89 |
CC1C2CC3=CSC=C3C12 | CC1C2Cc3cscc3C12 | false | CC1C2CC3CCCC3C12 | c1scc2c1CC1CC21 | 150.246 | 43.418 | 2.6537 | 1 | 0 | 20 | 0 |
ClC1=CN(C=C)N=C1C#N | C=Cn1cc(Cl)c(C#N)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 153.572 | 38.339 | 1.50868 | 3 | 0 | 14 | 41.61 |
CC1=CC(O)=C(Cl)C(O)=C1 | Cc1cc(O)c(Cl)c(O)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 158.584 | 39.5186 | 2.05962 | 2 | 2 | 17 | 40.46 |
CCC=COC1=CSN=N1 | CCC=COc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
CCOC1=C(C)SC(=O)N1 | CCOc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.8457 | 1.14352 | 3 | 1 | 19 | 42.09 |
C=CN1CS(=O)(=O)CC1=O | C=CN1CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1CS(=O)(=O)CN1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
O=C1SC=C(CC2CN2)S1 | O=c1scc(CC2CN2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1scc(CC2CN2)s1 | 173.262 | 43.9607 | 0.6841 | 4 | 1 | 17 | 39.01 |
NC1=C2C(O)CC2=C(O)S1 | Nc1sc(O)c2c1C(O)C2 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 157.194 | 39.06 | 0.6254 | 4 | 3 | 17 | 66.48 |
OCC1=CCC2=C1C=NS2 | OCC1=CCc2sncc21 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 153.206 | 40.8808 | 1.0749 | 3 | 1 | 17 | 33.12 |
OC1=C2C(C1)=COS2(=O)=O | O=S1(=O)OC=C2CC(O)=C21 | false | CC1CC2CCC(C)(C)C12 | O=S1(=O)OC=C2CC=C21 | 160.15 | 32.3596 | 0.4036 | 4 | 1 | 14 | 63.6 |
CC1N=CN2C(=O)SC=C12 | CC1N=Cn2c1csc2=O | false | CC1CCC2C(C)CCC12 | O=c1scc2n1C=NC2 | 154.194 | 40.884 | 0.8608 | 4 | 0 | 16 | 34.36 |
CCNC1=CN=C(S1)C#C | C#Cc1ncc(NCC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
CNC1=NC=C(S1)N1CC1 | CNc1ncc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(N2CC2)s1 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 27.93 |
CC1OC(=C)C2=NSN=C12 | C=C1OC(C)c2nsnc21 | false | CC1CC(C)C2CCCC12 | C=C1OCc2nsnc21 | 154.194 | 38.443 | 1.6 | 4 | 0 | 16 | 35.01 |
S=C1NOC2CCC=C2N1 | S=C1NOC2CCC=C2N1 | true | CC1CCC2CCCC2C1 | S=C1NOC2CCC=C2N1 | 156.21 | 41.0594 | 0.442 | 2 | 2 | 18 | 33.29 |
CN(C)CS(=O)(=O)N(C)C | CN(C)CS(=O)(=O)N(C)C | true | CC(C)CC(C)(C)C(C)C | 166.246 | 41.1608 | -0.6031 | 3 | 0 | 24 | 40.62 | |
CCCC1OC1S(O)(=O)=O | CCCC1OC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CO1 | 166.198 | 35.1176 | 0.3992 | 3 | 1 | 20 | 66.9 |
CN1C(=O)SC2=C1SC=C2 | Cn1c(=O)sc2ccsc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2sccc2s1 | 171.246 | 44.943 | 1.6615 | 4 | 0 | 15 | 22 |
CN(C=C)S(=O)(=O)C(N)=N | C=CN(C)S(=O)(=O)C(=N)N | false | CCC(C)C(C)(C)C(C)C | 163.202 | 38.7939 | -0.71503 | 3 | 2 | 19 | 87.25 | |
C1C=CC(=C1)C1=NN=NS1 | C1=CC(c2nnns2)=CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nnns2)=CC1 | 151.194 | 39.438 | 1.2764 | 4 | 0 | 15 | 38.67 |
CC(C)CCCS(N)(=O)=O | CC(C)CCCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.258 | 42.0462 | 0.7111 | 2 | 1 | 25 | 60.16 | |
C=COS(=O)(=O)C(=O)C#C | C#CC(=O)S(=O)(=O)OC=C | false | CCCC(C)(C)C(C)CC | 160.15 | 34.0418 | -0.3639 | 4 | 0 | 14 | 60.44 | |
CC(C)CC(=O)S(N)(=O)=O | CC(C)CC(=O)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.214 | 37.5692 | -0.1524 | 3 | 1 | 21 | 77.23 | |
NCCCC1=CC=C(N)S1 | NCCCc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.1068 | 1.2216 | 3 | 2 | 22 | 52.04 |
CC1=CC(Cl)=C2NCCN12 | Cc1cc(Cl)c2n1CCN2 | false | CC1CC(C)C2CCCC12 | c1cc2n(c1)CCN2 | 156.616 | 42.6687 | 1.87542 | 2 | 1 | 19 | 16.96 |
NCCCC1=CSN=C1N | NCCCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 157.242 | 43.9018 | 0.6166 | 4 | 2 | 21 | 64.93 |
NC1=NC=CC2=C1SC=N2 | Nc1nccc2ncsc12 | false | CC1CCCC2CCCC12 | c1cc2ncsc2cn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CN1C=C(Cl)C2=C1OCO2 | Cn1cc(Cl)c2c1OCO2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)OCO2 | 159.572 | 36.546 | 1.4072 | 3 | 0 | 16 | 23.39 |
O=S1(=O)C2CCC1CCC2 | O=S1(=O)C2CCCC1CC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CCCC1CC2 | 160.238 | 39.5808 | 1.1161 | 2 | 0 | 22 | 34.14 |
CC(CC1=CC=CS1)C#C | C#CC(C)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 150.246 | 46.02 | 2.5599 | 1 | 0 | 20 | 0 |
OC1=C(SC=N1)C(=C)C#C | C#CC(=C)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 151.19 | 41.6458 | 1.4951 | 3 | 1 | 15 | 33.12 |
CCC1=C2OC(C)C2=CS1 | CCc1scc2c1OC2C | false | CCC1CCC2C(C)CC12 | c1scc2c1CO2 | 154.234 | 42.74 | 2.7639 | 2 | 0 | 20 | 9.23 |
ClC1=C(ON=C1)C1CCO1 | Clc1cnoc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)on1 | 159.572 | 34.823 | 1.7894 | 3 | 0 | 16 | 35.26 |
CCN1N=CC(O)S1(=O)=O | CCN1N=CC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=NN1 | 164.186 | 35.7986 | -1.0441 | 4 | 1 | 18 | 69.97 |
CN1CC(C)=CN(C)C1=S | CC1=CN(C)C(=S)N(C)C1 | false | CC1CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 156.254 | 46.748 | 1.0523 | 1 | 0 | 22 | 6.48 |
CC1=C(CS(=O)(=O)N1)C#N | CC1=C(C#N)CS(=O)(=O)N1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 158.182 | 35.2355 | -0.28302 | 3 | 1 | 16 | 69.96 |
CC1(NC1S(N)(=O)=O)C=O | CC1(C=O)NC1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 164.186 | 34.4999 | -1.8382 | 4 | 2 | 18 | 99.17 |
CC1=NSC=C1N1CCC1 | Cc1nscc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1nscc1N1CCC1 | 154.238 | 43.681 | 1.66162 | 3 | 0 | 20 | 16.13 |
CC(C)C(=O)C1=NSN=C1 | CC(C)C(=O)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 156.21 | 39.0775 | 1.3768 | 4 | 0 | 18 | 42.85 |
CC1=CN2CCNN=C2S1 | CC1=CN2CCNN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2CCNN=C2S1 | 155.226 | 43.4917 | 0.7707 | 4 | 1 | 19 | 27.63 |
CCC1=CSC(N1)=NC=O | CCc1csc(=NC=O)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 39.6747 | 0.6957 | 2 | 1 | 18 | 45.22 |
CS(=O)(=O)NC=NCC#N | CS(=O)(=O)NC=NCC#N | true | CCCCCCC(C)(C)C | 161.186 | 36.9515 | -0.91252 | 4 | 1 | 17 | 82.32 | |
ClC1=CN(N=C1)C1COC1 | Clc1cnn(C2COC2)c1 | false | CC1CCC(C2CCC2)C1 | c1cnn(C2COC2)c1 | 158.588 | 37.093 | 1.1078 | 3 | 0 | 17 | 27.05 |
CC12COC1S(=O)(=O)NC2 | CC12CNS(=O)(=O)C1OC2 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)NCC2COC21 | 163.198 | 34.7695 | -0.718 | 3 | 1 | 19 | 55.4 |
CC(O)C1CS(=O)(=O)NN1 | CC(O)C1CS(=O)(=O)NN1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 166.202 | 35.527 | -1.8266 | 4 | 3 | 20 | 78.43 |
COCC1(CN1)S(N)(=O)=O | COCC1(S(N)(=O)=O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 91.33 |
CC1C2CC1S(=O)(=O)C2O | CC1C2CC1S(=O)(=O)C2O | true | CC1C2CC1C(C)(C)C2C | O=S1(=O)CC2CC1C2 | 162.21 | 35.9856 | -0.2422 | 3 | 1 | 20 | 54.37 |
CC(N)C(C)=CS(O)(=O)=O | CC(=CS(=O)(=O)O)C(C)N | false | CC(C)C(C)CC(C)(C)C | 165.214 | 38.955 | 0.1252 | 3 | 2 | 21 | 80.39 | |
CCC1COC=CS1(=O)=O | CCC1COC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=COCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC12NC(=S)NOC1C2N | CC12NC(=S)NOC1C2N | true | CC1CCC2C(C)C2(C)C1 | S=C1NOC2CC2N1 | 159.214 | 40.1228 | -1.1361 | 3 | 3 | 19 | 59.31 |
N=CN1C=C2C=CSC2=N1 | N=Cn1cc2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]nc2s1 | 151.194 | 41.7917 | 1.55297 | 4 | 1 | 15 | 41.67 |
CCCC1COS(=O)(=O)O1 | CCCC1COS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)OCCO1 | 166.198 | 34.6528 | 0.4467 | 4 | 0 | 20 | 52.6 |
CC1=CS(=O)(=O)C=NC1=O | CC1=CS(=O)(=O)C=NC1=O | true | CC1CCC(C)(C)CC1C | O=C1C=CS(=O)(=O)C=N1 | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
CC(=O)CC(=C)S(C)(=O)=O | C=C(CC(C)=O)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CCON=CC1=CN=NS1 | CCON=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.198 | 39.129 | 0.9085 | 5 | 0 | 17 | 47.37 |
CC(=C)C1=C(C)C=C(N)S1 | C=C(C)c1sc(N)cc1C | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
CC1=C(O)C(O)=C(S1)C#C | C#Cc1sc(C)c(O)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.19 | 40.3206 | 1.44902 | 3 | 2 | 16 | 40.46 |
C1CC2C(C1)C1=NSC=C21 | c1snc2c1C1CCCC21 | false | C1CC2C(C1)C1CCCC21 | c1snc2c1C1CCCC21 | 151.234 | 41.447 | 2.5078 | 2 | 0 | 19 | 12.89 |
CC1CS(=O)(=O)N(O)C1=C | C=C1C(C)CS(=O)(=O)N1O | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 163.198 | 35.7163 | 0.1708 | 3 | 1 | 19 | 57.61 |
CS(=O)(=O)CC1(O)COC1 | CS(=O)(=O)CC1(O)COC1 | true | CC(C)(C)CC1(C)CCC1 | C1COC1 | 166.198 | 35.4796 | -1.2077 | 4 | 1 | 20 | 63.6 |
NN1C(=O)SC2=C1C=CN2 | Nn1c(=O)sc2[nH]ccc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2cc[nH]c2s1 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CC1=C(C=C)N(N)SC1=O | C=Cc1c(C)c(=O)sn1N | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 156.21 | 43.5574 | 0.57502 | 4 | 1 | 18 | 48.02 |
CCC1=NC=C(NC=N)S1 | CCc1ncc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.226 | 43.8984 | 1.72447 | 3 | 2 | 19 | 48.77 |
CS(=O)(=O)NN1CC(O)C1 | CS(=O)(=O)NN1CC(O)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CNC1 | 166.202 | 35.5593 | -1.8729 | 4 | 2 | 20 | 69.64 |
CN(C)C1=CSC(=O)N1N | CN(C)c1csc(=O)n1N | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 159.214 | 43.0564 | -0.3104 | 5 | 1 | 19 | 51.26 |
CCC1=C(SC=N1)C1CO1 | CCc1ncsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CO2)s1 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 25.42 |
O=NC1=CC2=C(N1)C=CS2 | O=Nc1cc2sccc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 152.178 | 41.6307 | 2.6273 | 3 | 1 | 14 | 45.22 |
[O-][N+](=O)C1=CSN=C1C=O | O=Cc1nscc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.138 | 34.1559 | 0.8638 | 5 | 0 | 12 | 73.1 |
N1C=CC=C1C1=NSC=C1 | c1c[nH]c(-c2ccsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2ccsn2)c1 | 150.206 | 41.9007 | 2.1382 | 2 | 1 | 16 | 28.68 |
CC1=C(SC=C1C=O)C#C | C#Cc1scc(C=O)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 150.202 | 42.3785 | 1.85032 | 2 | 0 | 16 | 17.07 |
CCC1(CC)NCS1(=O)=O | CCC1(CC)NCS1(=O)=O | true | CCC1(CC)CCC1(C)C | O=S1(=O)CNC1 | 163.242 | 40.2355 | 0.4782 | 3 | 1 | 23 | 46.17 |
CC1C2CC1(C)S(=O)(=O)C2 | CC1C2CC1(C)S(=O)(=O)C2 | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)CC2CC1C2 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CC1CN(C1)S(=O)(=O)C#C | C#CS(=O)(=O)N1CC(C)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 159.21 | 38.4898 | -0.1414 | 2 | 0 | 19 | 37.38 |
NC1=C(CC#N)C(O)=CS1 | N#CCc1c(O)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 154.194 | 39.7132 | 1.10198 | 4 | 2 | 16 | 70.04 |
CC1(O)CC(=C)S(=O)(=O)C1 | C=C1CC(C)(O)CS1(=O)=O | false | CC1CC(C)(C)CC1(C)C | C=C1CCCS1(=O)=O | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CCCN(OC)C(=S)NN | CCCN(OC)C(=S)NN | true | CCCC(CC)C(C)CC | 163.246 | 43.9271 | 0.008 | 3 | 2 | 23 | 50.52 | |
CNCC1=CSN(N)C1=O | CNCc1csn(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.214 | 41.4931 | -0.657 | 5 | 2 | 19 | 60.05 |
CN1N=CC(O)CS1(=O)=O | CN1N=CC(O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=NN1 | 164.186 | 36.0486 | -1.3917 | 4 | 1 | 18 | 69.97 |
CNN=CCCS(N)(=O)=O | CNN=CCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 40.1429 | -1.1298 | 4 | 2 | 21 | 84.55 | |
C=C1OC2=C(N=CS2)N=C1 | C=C1C=Nc2ncsc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Nc2ncsc2O1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
CNC(C)S(=O)(=O)C1CN1 | CNC(C)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.23 | 39.2322 | -1.1041 | 4 | 2 | 22 | 68.11 |
N=CC1=CNOS(=O)(=O)C1 | N=CC1=CNOS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CNO1 | 162.17 | 34.8742 | -0.61553 | 5 | 2 | 16 | 79.25 |
CCC(C)(C)NC(=S)NO | CCC(C)(C)NC(=S)NO | true | CCC(C)CC(C)(C)CC | 162.258 | 45.0259 | 1.0283 | 2 | 3 | 24 | 44.29 | |
C=CN1C=CC2=CSC=C12 | C=Cn1ccc2cscc21 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 149.218 | 46.202 | 2.8033 | 2 | 0 | 17 | 4.93 |
NN1C=C(Cl)C2=C1OC=N2 | Nn1cc(Cl)c2ncoc21 | false | CC1CC(C)C2CCCC12 | c1cc2ncoc2[nH]1 | 157.56 | 37.1594 | 0.9965 | 4 | 1 | 14 | 56.98 |
CCC(C=NO)S(C)(=O)=O | CCC(C=NO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.214 | 39.2013 | 0.2696 | 4 | 1 | 21 | 66.73 | |
NCC=CC#CS(O)(=O)=O | NCC=CC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 161.182 | 37.519 | -0.65 | 3 | 2 | 17 | 80.39 | |
ON1C(=N)CN(C=C)C1=S | C=CN1CC(=N)N(O)C1=S | false | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 157.198 | 40.8532 | 0.39887 | 3 | 2 | 17 | 50.56 |
CC12CN1C(=S)NC2(C)C | CC1(C)NC(=S)N2CC21C | false | CC1CC(C)(C)C2(C)CC12 | S=C1NCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CC1OCC1C1=CSC=C1 | CC1OCC1c1ccsc1 | false | CC1CCC1C1CCCC1 | c1cc(C2COC2)cs1 | 154.234 | 42.474 | 2.2504 | 2 | 0 | 20 | 9.23 |
C=C1NS(=O)(=O)CNC1=N | C=C1NS(=O)(=O)CNC1=N | true | CC1CCC(C)(C)CC1C | C=C1NS(=O)(=O)CNC1=N | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
CNC1=C(CC#N)SN=N1 | CNc1nnsc1CC#N | false | CCCC1CCCC1CC | c1csnn1 | 154.198 | 38.7727 | 0.64588 | 5 | 1 | 16 | 61.6 |
CNCC1=C(Cl)C=CN1O | CNCc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 39.3902 | 1.0982 | 3 | 2 | 19 | 37.19 |
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