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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)CC1=NC=C(O)S1 | CC(=O)Cc1ncc(O)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.194 | 38.1638 | 0.9802 | 4 | 1 | 17 | 50.19 |
CC1=CCC2CS(=O)(=O)N12 | CC1=CCC2CS(=O)(=O)N12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2CC=CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.38 |
O=C1OC2=C(S1)C1NC1C2 | O=c1oc2c(s1)C1NC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1oc2c(s1)C1NC1C2 | 155.178 | 36.2237 | 0.2703 | 4 | 1 | 15 | 52.15 |
CCOC1=NC=C(S1)C#C | C#Cc1cnc(OCC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
NC(=S)NC1=CC(=C)C=C1 | C=C1C=CC(NC(N)=S)=C1 | false | CC(C)CC1CCC(C)C1 | C=C1C=CC=C1 | 152.222 | 46.2841 | 0.8295 | 1 | 2 | 18 | 38.05 |
CC(=C)S(=O)(=O)CC(N)=N | C=C(C)S(=O)(=O)CC(=N)N | false | CC(C)CC(C)(C)C(C)C | 162.214 | 40.5149 | -0.12923 | 3 | 2 | 20 | 84.01 |
|
CCC1=NSN=C1C(N)=O | CCc1nsnc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsn1 | 157.198 | 37.8049 | 0.1994 | 4 | 1 | 17 | 68.87 |
C1OC2C1NC1=C2SN=C1 | c1nsc2c1NC1COC21 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1NC1COC21 | 154.194 | 38.2177 | 1.0085 | 4 | 1 | 16 | 34.15 |
CC1=CN(C(N)=S)C(=O)N1 | Cc1cn(C(N)=S)c(=O)[nH]1 | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]cc[nH]1 | 157.198 | 41.9731 | -0.42348 | 3 | 2 | 17 | 63.81 |
ClC1=CN=NC(OC=C)=C1 | C=COc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 156.572 | 37.867 | 1.6523 | 3 | 0 | 15 | 35.01 |
C1OC=CC1C1=CN=NS1 | C1=CC(c2cnns2)CO1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnns2)CO1 | 154.194 | 37.742 | 1.1656 | 4 | 0 | 16 | 35.01 |
CS(=O)(=O)C#CCC(N)=N | CS(=O)(=O)C#CCC(=N)N | false | CC(C)CCCC(C)(C)C | 160.198 | 39.1509 | -0.68203 | 3 | 2 | 18 | 84.01 |
|
CC(=C)N(N=C)S(N)(=O)=O | C=NN(C(=C)C)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.202 | 39.3092 | -0.3589 | 3 | 1 | 19 | 75.76 |
|
CN1CC2(C)CC1S2(=O)=O | CN1CC2(C)CC1S2(=O)=O | true | CC1CC2(C)CC1C2(C)C | O=S1(=O)C2CNC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
CS(=O)(=O)CCOCC#C | C#CCOCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 162.21 | 39.3628 | -0.3192 | 3 | 0 | 20 | 43.37 |
|
OC1=CSC2=C1CON=C2 | Oc1csc2c1CON=C2 | false | CC1CCC2CCCCC12 | C1=NOCc2ccsc21 | 155.178 | 38.3668 | 1.3178 | 4 | 1 | 15 | 41.82 |
CC(=O)COCS(C)(=O)=O | CC(=O)COCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.198 | 36.3438 | -0.4059 | 4 | 0 | 20 | 60.44 |
|
N#CC(C#N)C1=CC=NS1 | N#CC(C#N)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 149.178 | 36.081 | 1.27386 | 4 | 0 | 13 | 60.47 |
CC#CC1C=NOS1(=O)=O | CC#CC1C=NOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NO1 | 159.166 | 35.7348 | -0.2759 | 4 | 0 | 15 | 55.73 |
NC(C1CC1)C1=CSC=N1 | NC(c1cscn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CC2)cs1 | 154.238 | 41.7664 | 1.5529 | 3 | 1 | 20 | 38.91 |
S=C1N2CC2CC2CCN12 | S=C1N2CCC2CC2CN12 | false | CC1C2CCC2CC2CC21 | S=C1N2CCC2CC2CN12 | 154.238 | 42.82 | 0.4335 | 1 | 0 | 20 | 6.25 |
CCNC1=C(N)OC=C1Cl | CCNc1c(Cl)coc1N | false | CCCC1C(C)CCC1C | c1ccoc1 | 160.604 | 42.2941 | 1.947 | 3 | 2 | 19 | 51.19 |
CC1=C(SN=N1)C(=O)C#C | C#CC(=O)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 152.178 | 37.8095 | 0.66242 | 4 | 0 | 14 | 42.85 |
CC1=CN2CC(=O)N=C2S1 | CC1=CN2CC(=O)N=C2S1 | true | CC1CC2CC(C)CC2C1 | O=C1CN2C=CSC2=N1 | 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
CC(=C)C(=C)C1=NSC=C1 | C=C(C)C(=C)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
OCC1=CC(Cl)=C(N1)C#N | N#Cc1[nH]c(CO)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 156.572 | 36.4405 | 1.03208 | 2 | 2 | 15 | 59.81 |
CNC(=S)N1C=CCN=C1 | CNC(=S)N1C=CCN=C1 | true | CCC(C)C1CCCCC1 | C1=CNC=NC1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
N=C1N2CC2C2=C1N=CS2 | N=C1c2ncsc2C2CN12 | false | CC1C2CCCC2C2CC12 | N=C1c2ncsc2C2CN12 | 151.194 | 38.3897 | 0.83877 | 3 | 1 | 15 | 39.75 |
CC1=CC(=NN=C)N(O)S1 | C=NN=c1cc(C)sn1O | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.198 | 39.3425 | 0.61162 | 5 | 1 | 17 | 49.88 |
C1CC2=C(SN=C2)C=NO1 | C1=NOCCc2cnsc21 | false | C1CCC2CCCC2CC1 | C1=NOCCc2cnsc21 | 154.194 | 39.364 | 1.0497 | 4 | 0 | 16 | 34.48 |
N=CN1C2CCC1S2(=O)=O | N=CN1C2CCC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2CCC1N2 | 160.198 | 36.3525 | -0.23013 | 3 | 1 | 18 | 61.23 |
ClC1=C(SN=C1)C1CCN1 | Clc1cnsc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)sn1 | 174.656 | 42.4847 | 1.8309 | 3 | 1 | 17 | 24.92 |
NC(=N)C(=O)C1=NC=CS1 | N=C(N)C(=O)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.182 | 38.3586 | 0.26177 | 4 | 2 | 15 | 79.83 |
CC(O)C(C)C1=NSN=N1 | CC(O)C(C)c1nnsn1 | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 159.214 | 37.7998 | 0.4174 | 5 | 1 | 19 | 58.9 |
CC1NC(=S)NN=CC1=O | CC1NC(=S)NN=CC1=O | true | CC1CCCC(C)C(C)C1 | O=C1C=NNC(=S)NC1 | 157.198 | 41.8304 | -0.5925 | 3 | 2 | 17 | 53.49 |
CC(=NNC(N)=S)C1CO1 | CC(=NNC(N)=S)C1CO1 | true | CC(C)CCC(C)C1CC1 | C1CO1 | 159.214 | 42.7701 | -0.4057 | 3 | 2 | 19 | 62.94 |
CC(C)CC#CS(C)(=O)=O | CC(C)CC#CS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 160.238 | 42.0748 | 1.038 | 2 | 0 | 22 | 34.14 |
|
NCC1=CC=C(O)C(Cl)=C1 | NCc1ccc(O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 157.6 | 41.0082 | 1.5043 | 2 | 2 | 18 | 46.25 |
CC(=C)C1=C(N)C=C(C)S1 | C=C(C)c1sc(C)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
CCOCC1=C(C)C=NS1 | CCOCc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.181 | 1.98802 | 3 | 0 | 21 | 22.12 |
NN1CC(NC1=S)=CC=C | C=CC=C1CN(N)C(=S)N1 | false | CCCC1CC(C)C(C)C1 | C=C1CNC(=S)N1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
CCOC1=CC(CN)=NS1 | CCOc1cc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 41.1744 | 1.0005 | 4 | 1 | 20 | 48.14 |
CC(=N)NC1=CC=C(N)S1 | CC(=N)Nc1ccc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.226 | 45.7548 | 1.73937 | 3 | 3 | 19 | 61.9 |
CC1C2ON=CC2S1(=O)=O | CC1C2ON=CC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2ON=CC21 | 161.182 | 35.5348 | -0.4435 | 4 | 0 | 17 | 55.73 |
CC1NN=C2SN(C)C=C12 | CC1NN=C2SN(C)C=C21 | false | CC1CC2CCC(C)C2C1 | C1=C2CNN=C2SN1 | 155.226 | 43.4697 | 0.7691 | 4 | 1 | 19 | 27.63 |
CC1(COC1)N(N)C(N)=S | CC1(N(N)C(N)=S)COC1 | false | CC(C)C(C)C1(C)CCC1 | C1COC1 | 161.23 | 42.0358 | -0.8054 | 3 | 2 | 21 | 64.51 |
NC1=NN=C(S1)C(=C)C=O | C=C(C=O)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 155.182 | 39.4194 | 0.3324 | 5 | 1 | 15 | 68.87 |
CC(N)C1CONS1(=O)=O | CC(N)C1CONS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCON1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
CC1=C(C)C(=C)S(=O)(=O)N1 | C=C1C(C)=C(C)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1C=CNS1(=O)=O | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
CN=CN(C=O)S(C)(=O)=O | CN=CN(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.186 | 37.1628 | -0.9375 | 4 | 0 | 18 | 66.81 |
|
O=CN1CCS(=O)(=O)C=C1 | O=CN1C=CS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CNCC1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
O=CC1CCCNS1(=O)=O | O=CC1CCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CC(C)(O)C1CNS1(=O)=O | CC(C)(O)C1CNS1(=O)=O | true | CC(C)(C)C1CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CCCON1CCS1(=O)=O | CCCON1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.61 |
ON1CC2=CSC=C2C1=O | O=C1c2cscc2CN1O | false | CC1CC2CCCC2C1C | O=C1NCc2cscc21 | 155.178 | 35.979 | 1.0931 | 3 | 1 | 15 | 40.54 |
O=CC1=CSC2=NN=CN12 | O=Cc1csc2nncn12 | false | CCC1CCC2CCCC12 | c1cn2cnnc2s1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CN(C)C1=CN(O)C(=N)S1 | CN(C)c1cn(O)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 39.6752 | 0.33237 | 5 | 2 | 19 | 52.25 |
CC1=CC2(C)CN2S1(=O)=O | CC1=CC2(C)CN2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)C=CC2CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.15 |
CN1CC=CC(O)S1(=O)=O | CN1CC=CC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CC=CCN1 | 163.198 | 36.6966 | -0.8638 | 3 | 1 | 19 | 57.61 |
CCC1CS(=O)(=O)C1NC | CCC1CS(=O)(=O)C1NC | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 46.17 |
CCNC=NC1=CSC=C1 | CCNC=Nc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.238 | 46.1477 | 2.0174 | 2 | 1 | 20 | 24.39 |
CN(C)CC1=NC=C(C)S1 | Cc1cnc(CN(C)C)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.254 | 44.242 | 1.51312 | 3 | 0 | 22 | 16.13 |
S=C1NOCC2=CCCN12 | S=C1NOCC2=CCCN12 | true | CC1CCCC2CCCC12 | S=C1NOCC2=CCCN12 | 156.21 | 41.0917 | 0.3957 | 2 | 1 | 18 | 24.5 |
CCCS(=O)(=O)CNC=O | CCCS(=O)(=O)CNC=O | true | CCCCC(C)(C)CCC | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 |
|
O=CC(C#C)C1=CSC=C1 | C#CC(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 150.202 | 41.957 | 1.6638 | 2 | 0 | 16 | 17.07 |
CC1=NN=C(CCC=O)S1 | Cc1nnc(CCC=O)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 156.21 | 39.031 | 0.97802 | 4 | 0 | 18 | 42.85 |
ON1CC=CN=CNC1=S | ON1CC=CN=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=NC=CCN1 | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
COC(C)CC1=NC=CS1 | COC(C)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.238 | 42.289 | 1.7205 | 3 | 0 | 21 | 22.12 |
CC(=CNN)C1=CSC=C1 | CC(=CNN)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.238 | 45.2931 | 1.5722 | 3 | 2 | 20 | 38.05 |
N#CC1=C2C=NNC2=NS1 | N#Cc1snc2[nH]ncc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2nscc12 | 150.166 | 36.4807 | 0.89108 | 4 | 1 | 12 | 65.36 |
COC1=NC2=C(CCN2)S1 | COc1nc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 156.21 | 40.8597 | 1.1197 | 4 | 1 | 18 | 34.15 |
CN1CC(C1)OS(C)(=O)=O | CN1CC(OS(C)(=O)=O)C1 | false | CC1CC(CC(C)(C)C)C1 | C1CNC1 | 165.214 | 37.2138 | -0.7234 | 4 | 0 | 21 | 46.61 |
CN1CCOS(=O)(=O)N1C | CN1CCOS(=O)(=O)N1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)NNCCO1 | 166.202 | 35.2648 | -0.96 | 4 | 0 | 20 | 49.85 |
CN1CC1S(=O)(=O)NC=O | CN1CC1S(=O)(=O)NC=O | true | CCCC(C)(C)C1CC1C | C1CN1 | 164.186 | 34.5375 | -1.6663 | 4 | 1 | 18 | 66.25 |
C=CC1=C(NC(=O)S1)C#N | C=Cc1sc(=O)[nH]c1C#N | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 152.178 | 39.7457 | 0.95108 | 3 | 1 | 14 | 56.65 |
CCNC1COCS1(=O)=O | CCNC1COCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
CCN=C1SC(C)=NN1O | CCN=c1sc(C)nn1O | false | CCCC1CC(C)CC1C | N=c1[nH]ncs1 | 159.214 | 38.1295 | 0.41092 | 5 | 1 | 19 | 50.41 |
COC1=C(C)C(Cl)=C(O)N1 | COc1[nH]c(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.7565 | 1.69072 | 2 | 2 | 18 | 45.25 |
CN1C=NCC(=C)S1(=O)=O | C=C1CN=CN(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CN=CNS1(=O)=O | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
CCC(=C)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(=C)CC | false | CCCC(C)(C)C(C)CC | 162.214 | 41.0355 | 0.4451 | 3 | 1 | 20 | 58.53 |
|
CCNS(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 165.218 | 38.8199 | -0.8401 | 3 | 2 | 21 | 75.43 |
|
CNC1=CC=CC(Cl)=C1Cl | CNc1cccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 176.046 | 46.0087 | 3.0351 | 1 | 1 | 17 | 12.03 |
NC1=C(C=NO)C(Cl)=CN1 | Nc1[nH]cc(Cl)c1C=NO | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.576 | 39.5956 | 1.0584 | 3 | 3 | 16 | 74.4 |
CC(=CC=C)C1=CC=NS1 | C=CC=C(C)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
O=S1(=O)CCN2C=NN=C12 | O=S1(=O)CCn2cnnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCn2cnnc21 | 159.17 | 32.0748 | -0.9346 | 5 | 0 | 15 | 64.85 |
CCCOC1=CNC(=O)S1 | CCCOc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.7257 | 1.2252 | 3 | 1 | 19 | 42.09 |
C=C1OC=CS(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)C=CO1 | false | CC1CCCC(C)(C)CC1 | C=C1C=CS(=O)(=O)C=CO1 | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CC(N)=C(CO)S(C)(=O)=O | CC(N)=C(CO)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.214 | 38.817 | -0.7865 | 4 | 2 | 21 | 80.39 |
|
ON1C(=S)NC2CCC=C12 | ON1C(=S)NC2CCC=C21 | false | CC1CC2CCCC2C1C | S=C1NC2=CCCC2N1 | 156.21 | 40.4642 | 0.612 | 2 | 2 | 18 | 35.5 |
OC=C1COC2=CSC=C12 | OC=C1COc2cscc21 | false | CCC1CCC2CCCC12 | C=C1COc2cscc21 | 154.19 | 40.4198 | 2.0394 | 3 | 1 | 16 | 29.46 |
CCCC(O)CS(C)(=O)=O | CCCC(O)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 |
|
NN=CC(O)C1=CSC=C1 | NN=CC(O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.21 | 41.9582 | 0.726 | 4 | 2 | 18 | 58.61 |
CCCC1=CC=C(S1)C=C | C=Cc1ccc(CCC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.262 | 48.405 | 3.3436 | 1 | 0 | 22 | 0 |
CCN1C(C)=NCS1(=O)=O | CCN1C(C)=NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CN=CN1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
CCC1(N)C=COS1(=O)=O | CCC1(N)C=COS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 163.198 | 36.3542 | -0.0749 | 4 | 1 | 19 | 69.39 |
NC1=C(N)C(CC=C)=CS1 | C=CCc1csc(N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.238 | 47.0448 | 1.641 | 3 | 2 | 20 | 52.04 |
CC1NC2(CC2)CS1(=O)=O | CC1NC2(CC2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=S1(=O)CNC2(CC2)C1 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
COC1=CC(Cl)=CN1C=O | COc1cc(Cl)cn1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 159.572 | 38.1425 | 1.1884 | 3 | 0 | 16 | 31.23 |
CC(=O)COC1=NSC=C1 | CC(=O)COc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
CS(=O)(=O)CC(=O)C=CN | CS(=O)(=O)CC(=O)C=CN | true | CCCC(C)CC(C)(C)C | 163.198 | 38.0452 | -0.9275 | 4 | 1 | 19 | 77.23 |
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