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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C1COC1C#C | C#CC1OCC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1COC1 | 161.182 | 35.4682 | -1.3245 | 3 | 1 | 17 | 69.39 |
CC(CS(=O)(=O)C=C)C#C | C#CC(C)CS(=O)(=O)C=C | false | CCC(C)CC(C)(C)CC | 158.222 | 41.9808 | 0.814 | 2 | 0 | 20 | 34.14 |
|
CC(CON=C)S(N)(=O)=O | C=NOCC(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 166.202 | 38.0702 | -0.7044 | 4 | 1 | 20 | 81.75 |
|
CC1OS(=O)(=O)C2(O)CC12 | CC1OS(=O)(=O)C2(O)CC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)OCC2CC21 | 164.182 | 32.5236 | -0.5566 | 4 | 1 | 18 | 63.6 |
CCC1=CSC=C1C1CC1 | CCc1cscc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)cs1 | 152.262 | 45.672 | 3.1879 | 1 | 0 | 22 | 0 |
CC1(NC(=S)NC1=N)C#N | CC1(C#N)NC(=S)NC1=N | false | CCC1(C)CC(C)CC1C | N=C1CNC(=S)N1 | 154.198 | 40.6141 | -0.27635 | 3 | 3 | 16 | 71.7 |
CCC#CC#CS(N)(=O)=O | CCC#CC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 157.194 | 38.9502 | -0.3508 | 2 | 1 | 17 | 60.16 |
|
CN1CCC2=C1C(C)=NS2 | Cc1nsc2c1N(C)CC2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1NCC2 | 154.238 | 43.825 | 1.44382 | 3 | 0 | 20 | 16.13 |
NC1=CSC2=C1CCCC2 | Nc1csc2c1CCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCCC2 | 153.25 | 45.3734 | 2.2091 | 2 | 1 | 21 | 26.02 |
CCCC1=C(CC)C=NS1 | CCCc1sncc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 155.266 | 45.487 | 2.658 | 2 | 0 | 23 | 12.89 |
COCC1=CC(=N)N(N)S1 | COCc1cc(=N)n(N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 159.214 | 39.0271 | -0.11073 | 5 | 2 | 19 | 64.03 |
CCN1C(=O)SN=C1NC | CCn1c(NC)nsc1=O | false | CCC1CCC(C)C1CC | O=c1[nH]cns1 | 159.214 | 41.5947 | 0.3664 | 5 | 1 | 19 | 46.92 |
NCC#CC1=CC(N)=CS1 | NCC#Cc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 44.6638 | 0.6405 | 3 | 2 | 18 | 52.04 |
CC1=C2ON=C(C)C2=CS1 | Cc1noc2c(C)scc12 | false | CC1CCC2C(C)CCC12 | c1noc2cscc12 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
CC#CC=CC1=NSN=N1 | CC#CC=Cc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 151.194 | 40.188 | 0.9696 | 4 | 0 | 15 | 38.67 |
O=S1(=O)COC2(CC2)OC1 | O=S1(=O)COC2(CC2)OC1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)COC2(CC2)OC1 | 164.182 | 32.7888 | -0.1469 | 4 | 0 | 18 | 52.6 |
CC1CN=C(N1)S(N)(=O)=O | CC1CN=C(S(N)(=O)=O)N1 | false | CC1CCC(C(C)(C)C)C1 | C1=NCCN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC1OS(=O)(=O)NN2CC12 | CC1OS(=O)(=O)NN2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)NN2CC2CO1 | 164.186 | 33.0965 | -1.1613 | 4 | 1 | 18 | 58.41 |
O=S1(=O)CC2CC2C11CO1 | O=S1(=O)CC2CC2C12CO2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)CC2CC2C12CO2 | 160.194 | 34.0668 | -0.2226 | 3 | 0 | 18 | 46.67 |
CC1=NC(CO)=C(S1)C#N | Cc1nc(CO)c(C#N)s1 | false | CCC1CC(C)CC1CC | c1cscn1 | 154.194 | 37.4888 | 0.8155 | 4 | 1 | 16 | 56.91 |
CCC(=O)C=CS(N)(=O)=O | CCC(=O)C=CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 |
|
O=S1(=O)NCC1CN1CC1 | O=S1(=O)NCC1CN1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)NCC1CN1CC1 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 49.18 |
CC1C(=N)N=CNS1(=O)=O | CC1C(=N)N=CNS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1CS(=O)(=O)NC=N1 | 161.186 | 37.7362 | -0.68653 | 3 | 2 | 17 | 82.38 |
CON1CCC(N)S1(=O)=O | CON1CCC(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.2272 | -1.1319 | 4 | 1 | 20 | 72.63 |
N#CC1=CC2=NN=CN2S1 | N#Cc1cc2nncn2s1 | false | CCC1CC2CCCC2C1 | c1cc2nncn2s1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC(N)=C(C=C)S(O)(=O)=O | C=CC(=C(C)N)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 163.198 | 38.633 | 0.2504 | 3 | 2 | 19 | 80.39 |
|
CCOS(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 165.214 | 38.5058 | 0.343 | 3 | 0 | 21 | 46.61 |
|
O1C=CC=C1C1=CSN=C1 | c1coc(-c2cnsc2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2cnsc2)c1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
C#CC1=CC2=C(S1)C=CN2 | C#Cc1cc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 147.202 | 44.1107 | 2.2107 | 1 | 1 | 15 | 15.79 |
CCS(=O)(=O)CC(=O)C#C | C#CC(=O)CS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 160.194 | 38.1678 | -0.3766 | 3 | 0 | 18 | 51.21 |
|
CC1NCC2=CSC(N)=C12 | CC1NCc2csc(N)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1CNC2 | 154.238 | 43.9861 | 1.4945 | 3 | 2 | 20 | 38.05 |
CC1OC1S(=O)(=O)C1CC1 | CC1OC1S(=O)(=O)C1CC1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CO1 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 46.67 |
O=S(=O)(C#C)N1CC1C#N | C#CS(=O)(=O)N1CC1C#N | false | CCC1CC1C(C)(C)CC | C1CN1 | 156.166 | 33.8598 | -0.88532 | 3 | 0 | 14 | 60.94 |
CCCOC1=C(C)SN=N1 | CCCOc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 158.226 | 40.432 | 1.63532 | 4 | 0 | 20 | 35.01 |
CC=CN1C=CCS1(=O)=O | CC=CN1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
NC1C=COS(=O)(=O)C1N | NC1C=COS(=O)(=O)C1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCC=CO1 | 164.186 | 35.0956 | -1.5278 | 5 | 2 | 18 | 95.41 |
C=CNC(=S)N1CC=CC1 | C=CNC(=S)N1CC=CC1 | true | CCCC(C)C1CCCC1 | C1=CCNC1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
CC1NNC(=S)NC1C=O | CC1NNC(=S)NC1C=O | true | CCC1CC(C)CCC1C | S=C1NCCNN1 | 159.214 | 41.3191 | -1.0753 | 3 | 3 | 19 | 53.16 |
CN(C=O)C(=C)S(C)(=O)=O | C=C(N(C)C=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 37.8108 | -0.4096 | 3 | 0 | 19 | 54.45 |
|
CC1=C(CC#C)SNC1=O | C#CCc1s[nH]c(=O)c1C | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 153.206 | 42.2137 | 0.92052 | 2 | 1 | 17 | 32.86 |
CC1(CC1)N(O)S(N)(=O)=O | CC1(N(O)S(N)(=O)=O)CC1 | false | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 166.202 | 34.3717 | -0.5664 | 3 | 2 | 20 | 83.63 |
NC(=S)NC1=CCON=C1 | NC(=S)NC1=CCON=C1 | true | CC(C)CC1CCCCC1 | C1=CCON=C1 | 157.198 | 42.4481 | -0.2805 | 3 | 2 | 17 | 59.64 |
CC(C)CN=C1NSC=N1 | CC(C)CN=c1ncs[nH]1 | false | CC(C)CCC1CCCC1 | N=c1ncs[nH]1 | 157.242 | 41.7327 | 1.0279 | 3 | 1 | 21 | 41.04 |
CCC1=CN(SC1=O)N=C | C=Nn1cc(CC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 156.21 | 42.904 | 0.9359 | 4 | 0 | 18 | 34.36 |
OC(CC#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)CC#N | false | CCCC(C)C(C)(C)CC | 159.166 | 33.9896 | -0.77602 | 4 | 1 | 15 | 78.16 |
|
CCC1C=CN(C)S1(=O)=O | CCC1C=CN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
NS(=O)(=O)C1C2CCNC12 | NS(=O)(=O)C1C2CCNC21 | false | CC(C)(C)C1C2CCCC21 | C1CC2CC2N1 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CC1CCC(=C)NC(=S)N1 | C=C1CCC(C)NC(=S)N1 | false | CC1CCC(C)CC(C)C1 | C=C1CCCNC(=S)N1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
CCCC1=NSC=C1OC | CCCc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
CC(C)ON=CS(C)(=O)=O | CC(C)ON=CS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.214 | 39.5568 | 0.3993 | 4 | 0 | 21 | 55.73 |
|
NCC1CC2=CSC(=O)N12 | NCC1Cc2csc(=O)n21 | false | CCC1CC2CCC(C)C12 | O=c1scc2n1CC2 | 156.21 | 40.3744 | -0.0343 | 4 | 1 | 18 | 48.02 |
CON=CN=C1SNC=C1 | CON=CN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 157.198 | 39.7337 | 0.5666 | 3 | 1 | 17 | 49.74 |
O=S1(=O)CC2CCC(C2)C1 | O=S1(=O)CC2CCC(C2)C1 | true | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2CCC(C2)C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
CCN1CC2=C1C(=N)SN2 | CCN1Cc2[nH]sc(=N)c21 | false | CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1NC2 | 155.226 | 41.2484 | 0.89557 | 3 | 2 | 19 | 42.88 |
CN(C)C1=C(C)SC=C1N | Cc1scc(N)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.254 | 47.7954 | 1.70472 | 3 | 1 | 22 | 29.26 |
CCC1=C(CC#C)SN=N1 | C#CCc1snnc1CC | false | CCCC1CCCC1CC | c1csnn1 | 152.222 | 41.824 | 1.2762 | 3 | 0 | 18 | 25.78 |
NCC1=NC(N)=CC=C1Cl | NCc1nc(N)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
CN(C=O)C(=S)NC(C)=N | CC(=N)NC(=S)N(C)C=O | false | CCC(C)C(C)CC(C)C | 159.214 | 42.9614 | -0.05373 | 3 | 2 | 19 | 56.19 |
|
O=C1SNC(CC2CC2)=C1 | O=c1cc(CC2CC2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | O=c1cc(CC2CC2)[nH]s1 | 155.222 | 41.3677 | 1.3889 | 2 | 1 | 19 | 32.86 |
CC1=C(NC=N)SC=C1O | Cc1c(O)csc1NC=N | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.21 | 43.1272 | 1.78109 | 3 | 3 | 18 | 56.11 |
N=CN1CC(C#N)S1(=O)=O | N#CC1CN(C=N)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 159.17 | 33.8105 | -0.86895 | 4 | 1 | 15 | 85.02 |
CC1CN(C)C(=S)N(C)O1 | CC1CN(C)C(=S)N(C)O1 | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCON1 | 160.242 | 43.538 | 0.4686 | 2 | 0 | 22 | 15.71 |
N1C=CC=C1C1=NN=CS1 | c1c[nH]c(-c2nncs2)c1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2nncs2)c1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
ONC(=S)N1C=CC2CN12 | ONC(=S)N1C=CC2CN21 | false | CCC(C)C1CCC2CC21 | C1=CC2CN2N1 | 157.198 | 38.9932 | -0.3214 | 3 | 2 | 17 | 38.51 |
NN=C1NC2=C(COC2)S1 | NN=c1[nH]c2c(s1)COC2 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2c(s1)COC2 | 157.198 | 36.9131 | -0.1192 | 4 | 2 | 17 | 63.4 |
CCNN1SC=C(C)C1=O | CCNn1scc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.2177 | 0.78162 | 4 | 1 | 20 | 34.03 |
CC1=NS(=O)(=O)NC(=C)O1 | C=C1NS(=O)(=O)N=C(C)O1 | false | CC1CC(C)CC(C)(C)C1 | C=C1NS(=O)(=O)N=CO1 | 162.17 | 35.3895 | -0.2594 | 3 | 1 | 16 | 67.76 |
CC1=C(Cl)C(=N)C(=O)NN1 | Cc1[nH][nH]c(=O)c(=N)c1Cl | false | CC1CCC(C)C(C)C1C | N=c1cc[nH][nH]c1=O | 159.576 | 37.0151 | 0.14429 | 2 | 3 | 16 | 72.5 |
CCCC1=C(N)NC(=O)S1 | CCCc1sc(=O)[nH]c1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 43.3471 | 0.9711 | 3 | 2 | 20 | 58.88 |
CC1CC2CC2S(=O)(=O)O1 | CC1CC2CC2S(=O)(=O)O1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)OCCC2CC21 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
NC(=O)C#CC1=CSN=C1 | NC(=O)C#Cc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 152.178 | 38.1864 | -0.0201 | 3 | 1 | 14 | 55.98 |
CN=CNC=CS(N)(=O)=O | CN=CNC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.202 | 39.7989 | -1.0062 | 3 | 2 | 19 | 84.55 |
|
NCCC1=C(CO)C=CS1 | NCCc1sccc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.0002 | 0.7416 | 3 | 2 | 21 | 46.25 |
O=CNC1=CSC(=C1)C#C | C#Cc1cc(NC=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 41.9407 | 1.2977 | 2 | 1 | 15 | 29.1 |
OC1=C(Cl)C=CN=NC1=N | N=c1nnccc(Cl)c1O | false | CC1CCCCC(C)C1C | N=c1ccccnn1 | 157.56 | 34.5615 | 0.31507 | 4 | 2 | 14 | 69.86 |
CC(C#N)C1=CSC(=N)N1 | CC(C#N)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 153.21 | 38.5524 | 1.18275 | 3 | 2 | 17 | 63.43 |
COC1CN=CNS1(=O)=O | COC1CN=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 164.186 | 36.2115 | -1.0798 | 4 | 1 | 18 | 67.76 |
CC1CNC1C1=CC=NS1 | CC1CNC1c1ccns1 | false | CC1CCC1C1CCCC1 | c1cc(C2CCN2)sn1 | 154.238 | 42.0217 | 1.4235 | 3 | 1 | 20 | 24.92 |
CC1=NC(=CS1)N(N)C=O | Cc1nc(N(N)C=O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.5814 | 0.28802 | 4 | 1 | 17 | 59.22 |
COC1(CNC1)S(C)(=O)=O | COC1(S(C)(=O)=O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
S=C1NCCOCCNN1 | S=C1NCCOCCNN1 | true | CC1CCCCCCCC1 | S=C1NCCOCCNN1 | 161.23 | 42.5581 | -1.0147 | 3 | 3 | 21 | 45.32 |
NC1=C(O)SC(CC=C)=C1 | C=CCc1cc(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.222 | 44.2972 | 1.7644 | 3 | 2 | 19 | 46.25 |
CCC(=C)CC1=NSN=N1 | C=C(CC)Cc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 155.226 | 40.839 | 1.4418 | 4 | 0 | 19 | 38.67 |
COC1=C(SC=C1O)C=C | C=Cc1scc(O)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.206 | 42.6268 | 2.1053 | 3 | 1 | 18 | 29.46 |
CC(CC1=CSN=C1)C#C | C#CC(C)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.234 | 43.815 | 1.9549 | 2 | 0 | 19 | 12.89 |
OCC12CN1C(=S)NCC2 | OCC12CCNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NCCC2CN12 | 158.226 | 41.7405 | -0.6887 | 2 | 2 | 20 | 35.27 |
NC(=S)NC1C=COC1=C | C=C1OC=CC1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1CC=CO1 | 156.21 | 43.0741 | 0.2458 | 2 | 2 | 18 | 47.28 |
CCC1=C(Cl)C(C=C)=NO1 | C=Cc1noc(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 157.6 | 40.982 | 2.5334 | 2 | 0 | 18 | 26.03 |
CCC1CC2=NC(=N)SN12 | CCC1Cc2nc(=N)sn21 | false | CCC1CC2CC(C)CC12 | N=c1nc2n(s1)CC2 | 155.226 | 38.9907 | 0.93127 | 4 | 1 | 19 | 41.67 |
OC1CC1S(=O)(=O)OC=C | C=COS(=O)(=O)C1CC1O | false | CCCC(C)(C)C1CC1C | C1CC1 | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
CC1=C(CCC#N)C=CS1 | Cc1sccc1CCC#N | false | CCCCC1CCCC1C | c1ccsc1 | 151.234 | 42.99 | 2.5127 | 2 | 0 | 19 | 23.79 |
CC1(C)OS(=O)(=O)CC1=C | C=C1CS(=O)(=O)OC1(C)C | false | CC1CC(C)(C)CC1(C)C | C=C1COS(=O)(=O)C1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
COCC1=C(SC=N1)C=C | C=Cc1scnc1COC | false | CCCC1CCCC1CC | c1cscn1 | 155.222 | 42.918 | 1.9325 | 3 | 0 | 19 | 22.12 |
CON1C=CC2=C1SN=N2 | COn1ccc2nnsc21 | false | CCC1CCC2CCCC12 | c1cc2nnsc2[nH]1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
CC#CCN1C=NSC1=N | CC#CCn1cnsc1=N | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 153.21 | 39.4087 | 0.44737 | 4 | 1 | 17 | 41.67 |
CC(=C)N1SC(=O)C(C)=N1 | C=C(C)n1nc(C)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1cn[nH]s1 | 156.21 | 42.115 | 1.10382 | 4 | 0 | 18 | 34.89 |
CCC1=CCCS(=O)(=O)N1 | CCC1=CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
CN=C1SNC=C1N(C)C | CN=c1s[nH]cc1N(C)C | false | CCC1CCCC1C(C)C | N=c1cc[nH]s1 | 157.242 | 44.4837 | 0.6727 | 3 | 1 | 21 | 31.39 |
C1NC2CC1C1=C2C=CS1 | c1cc2c(s1)C1CNC2C1 | false | C1CC2C3CCC(C3)C2C1 | c1cc2c(s1)C1CNC2C1 | 151.234 | 42.4207 | 1.8797 | 2 | 1 | 19 | 12.03 |
OC1CCC2=CSC(O)=C12 | Oc1scc2c1C(O)CC2 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCC2 | 156.206 | 39.2646 | 1.4333 | 3 | 2 | 18 | 40.46 |
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