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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=NC(C=C)=C(S1)C=C | C=Cc1nc(N)sc1C=C | false | CCC1CC(C)CC1CC | c1cscn1 | 152.222 | 46.7084 | 2.0113 | 3 | 1 | 18 | 38.91 |
CC1=CN(N)C2=C1C=NS2 | Cc1cn(N)c2sncc12 | false | CC1CC(C)C2CCCC12 | c1cc2cnsc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CN1C(=O)CC(=C)S1(=O)=O | C=C1CC(=O)N(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CC(=O)NS1(=O)=O | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
OCC1=CC(=O)CS1(=O)=O | O=C1C=C(CO)S(=O)(=O)C1 | false | CCC1CC(C)CC1(C)C | O=C1C=CS(=O)(=O)C1 | 162.166 | 33.9626 | -1.1399 | 4 | 1 | 16 | 71.44 |
NC1CNN2C=C(Cl)C=C12 | NC1CNn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2n(c1)NCC2 | 157.604 | 40.5981 | 0.6984 | 3 | 2 | 18 | 42.98 |
CC1C2OC(C1C)S2(=O)=O | CC1C(C)C2OC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | O=S1(=O)C2CCC1O2 | 162.21 | 35.9088 | 0.3694 | 3 | 0 | 20 | 43.37 |
OS(=O)(=O)C(=C)C(=C)C=O | C=C(C=O)C(=C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 |
|
CC1=C2N=C(N)SC2=CN1 | Cc1[nH]cc2sc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1nc2c[nH]cc2s1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC1CON(C=N1)C(N)=S | CC1CON(C(N)=S)C=N1 | false | CC1CCC(C(C)C)CC1 | C1=NCCON1 | 159.214 | 42.5304 | -0.106 | 3 | 1 | 19 | 50.85 |
O=S1(=O)CCOCCOC1 | O=S1(=O)CCOCCOC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCOCCOC1 | 166.198 | 35.4248 | -0.5945 | 4 | 0 | 20 | 52.6 |
ON1C=C(SC1=N)C1CN1 | N=c1sc(C2CN2)cn1O | false | CC1CC(C2CC2)CC1C | N=c1[nH]cc(C2CN2)s1 | 157.198 | 36.0919 | -0.08933 | 5 | 3 | 17 | 70.95 |
NN1C=C(N)C2=C1C=CS2 | Nc1cn(N)c2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sccc2[nH]1 | 153.21 | 44.3778 | 0.9988 | 4 | 2 | 17 | 56.97 |
N=C1NC(=O)N(CC#C)S1 | C#CCn1sc(=N)[nH]c1=O | false | CCCC1CC(C)CC1C | N=c1[nH]c(=O)[nH]s1 | 155.182 | 37.6174 | -0.64943 | 4 | 2 | 15 | 61.64 |
NS(=O)(=O)C1=CCC=CC1 | NS(=O)(=O)C1=CCC=CC1 | true | CC(C)(C)C1CCCCC1 | C1=CCC=CC1 | 159.21 | 39.5642 | 0.5088 | 2 | 1 | 19 | 60.16 |
NC1C2CC3=C(SN=N3)C12 | NC1C2Cc3nnsc3C12 | false | CC1C2CC3CCCC3C12 | C1c2nnsc2C2CC12 | 153.21 | 37.8194 | 0.1349 | 4 | 1 | 17 | 51.8 |
C=C1CCNN=CS1(=O)=O | C=C1CCNN=CS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCNN=CS1(=O)=O | 160.198 | 39.1715 | -0.1485 | 4 | 1 | 18 | 58.53 |
CC(C=O)N=C1NC=CS1 | CC(C=O)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 156.21 | 39.7587 | 0.5643 | 3 | 1 | 18 | 45.22 |
CC1C=CS(=O)(=O)NC1=O | CC1C=CS(=O)(=O)NC1=O | true | CC1CCC(C)(C)CC1C | O=C1CC=CS(=O)(=O)N1 | 161.182 | 35.3665 | -0.4042 | 3 | 1 | 17 | 63.24 |
CC1CC11NC(=S)NC1C | CC1CC12NC(=S)NC2C | false | CC1CC(C)C2(C1)CC2C | S=C1NCC2(CC2)N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
NC1=NC2=C(CC(=C)O2)S1 | C=C1Cc2sc(N)nc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2scnc2O1 | 154.194 | 39.9984 | 1.1739 | 4 | 1 | 16 | 48.14 |
CNC(C)(C)S(=O)(=O)NC | CNC(C)(C)S(=O)(=O)NC | true | CCC(C)(C)C(C)(C)CC | 166.246 | 41.1182 | -0.5089 | 3 | 2 | 24 | 58.2 |
|
CC1=C(Cl)C=CC(=O)C=N1 | Cc1ncc(=O)ccc1Cl | false | CC1CCC(C)C(C)CC1 | O=c1ccccnc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
CC1=CSC(N)=C1NC=O | Cc1csc(N)c1NC=O | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.21 | 43.1551 | 1.20702 | 3 | 2 | 18 | 55.12 |
C1C2CC3=C(SC=C3)C1O2 | c1cc2c(s1)C1CC(C2)O1 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)C1CC(C2)O1 | 152.218 | 40.254 | 2.1342 | 2 | 0 | 18 | 9.23 |
CCCC1=CSC(C=O)=N1 | CCCc1csc(C=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 41.4965 | 1.9081 | 3 | 0 | 19 | 29.96 |
CC(=C)S(=O)(=O)C1COC1 | C=C(C)S(=O)(=O)C1COC1 | false | CC(C)C(C)(C)C1CCC1 | C1COC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC(N)=CS(=O)(=O)CC=C | C=CCS(=O)(=O)C=C(C)N | false | CCCC(C)(C)CC(C)C | 161.226 | 41.9282 | 0.4072 | 3 | 1 | 21 | 60.16 |
|
CC(CCO)C1=NSN=N1 | CC(CCO)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 159.214 | 37.8218 | 0.419 | 5 | 1 | 19 | 58.9 |
CCS(=O)(=O)N1CC1C=O | CCS(=O)(=O)N1CC1C=O | true | CCC1CC1C(C)(C)CC | C1CN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.22 |
ClC1=CN2CCCC2=C1Cl | Clc1cn2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCC2 | 176.046 | 42.773 | 2.7411 | 1 | 0 | 17 | 4.93 |
ClC1=C2ONC=NN2C=C1 | Clc1ccn2c1ONC=N2 | false | CC1CCC2CCCCC12 | C1=Nn2cccc2ON1 | 157.56 | 37.0957 | 0.8299 | 4 | 1 | 14 | 38.55 |
CC1=C(CO)C(C=O)=CS1 | Cc1scc(C=O)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.206 | 40.3663 | 1.36132 | 3 | 1 | 18 | 37.3 |
CC1=NC2=CSN=C2C=N1 | Cc1ncc2nscc2n1 | false | CC1CCC2CCCC2C1 | c1ncc2nscc2n1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CNC1=CN=C(S1)C1CC1 | CNc1cnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 154.238 | 43.6357 | 2.0622 | 3 | 1 | 20 | 24.92 |
NCC1=C2C(O)CC2=CS1 | NCc1scc2c1C(O)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 155.222 | 40.8742 | 0.7963 | 3 | 2 | 19 | 46.25 |
CNC1=C(C)N=C(S1)C#C | C#Cc1nc(C)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.222 | 44.3327 | 1.47452 | 3 | 1 | 18 | 24.92 |
CCC1=CC2=C(O1)SN=N2 | CCc1cc2nnsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2nnsc2o1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
CS(=O)(=O)C=CCC=NO | CS(=O)(=O)C=CCC=NO | true | CCCCCCC(C)(C)C | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 |
|
CC(C(C)=C)S(=O)(=O)C=O | C=C(C)C(C)S(=O)(=O)C=O | false | CCC(C)(C)C(C)C(C)C | 162.21 | 39.9463 | 0.556 | 3 | 0 | 20 | 51.21 |
|
CCNC(C)S(=O)(=O)C=O | CCNC(C)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 165.214 | 38.809 | -0.4531 | 4 | 1 | 21 | 63.24 |
|
NC(=S)NCC1(CN1)C=O | NC(=S)NCC1(C=O)CN1 | false | CCC1(CCC(C)C)CC1 | C1CN1 | 159.214 | 41.5858 | -1.6395 | 3 | 3 | 19 | 77.06 |
CC=CC1C(O)CS1(=O)=O | CC=CC1C(O)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.3956 | -0.2796 | 3 | 1 | 20 | 54.37 |
CCC1(C)NC(=S)NC1=O | CCC1(C)NC(=S)NC1=O | true | CCC1(C)CC(C)CC1C | O=C1CNC(=S)N1 | 158.226 | 42.5724 | 0.1594 | 2 | 2 | 20 | 41.13 |
CC1=C(C#N)N(O)C=C1Cl | Cc1c(Cl)cn(O)c1C#N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 36.0785 | 1.5589 | 3 | 1 | 15 | 48.95 |
CCN1CC1S(=O)(=O)OC | CCN1CC1S(=O)(=O)OC | true | CCC1CC1C(C)(C)CC | C1CN1 | 165.214 | 36.9638 | -0.3758 | 4 | 0 | 21 | 46.38 |
CNNS(=O)(=O)C1CCO1 | CNNS(=O)(=O)C1CCO1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 166.202 | 35.4722 | -1.2134 | 4 | 2 | 20 | 67.43 |
CON1C(C)C=NNC1=S | CON1C(=S)NN=CC1C | false | CCC1C(C)CCCC1C | S=C1NCC=NN1 | 159.214 | 42.5357 | 0.1122 | 3 | 1 | 19 | 36.86 |
CN1CCC1CS(N)(=O)=O | CN1CCC1CS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.4 |
NC(=S)N1CC=CC1C=O | NC(=S)N1CC=CC1C=O | true | CCC1CCCC1C(C)C | C1=CCNC1 | 156.21 | 42.4834 | -0.3307 | 2 | 1 | 18 | 46.33 |
CC(=O)CC(=C)NC(N)=S | C=C(CC(C)=O)NC(N)=S | false | CC(C)CC(C)CC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 |
|
CCC1CNC(=S)NC=C1 | CCC1C=CNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 156.254 | 46.6574 | 1.004 | 1 | 2 | 22 | 24.06 |
CC1CONS(=O)(=O)C=C1 | CC1C=CS(=O)(=O)NOC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCON1 | 163.198 | 36.3115 | 0.0008 | 3 | 1 | 19 | 55.4 |
COCC1=CC(Cl)=C(O)N1 | COCc1cc(Cl)c(O)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 161.588 | 38.1805 | 1.5201 | 2 | 2 | 18 | 45.25 |
CCN1C=C(O)SC1=NN | CCn1cc(O)sc1=NN | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 159.214 | 39.3982 | 0.0495 | 5 | 2 | 19 | 63.54 |
CC(O)CS(=O)(=O)CC=O | CC(O)CS(=O)(=O)CC=O | true | CCCC(C)(C)CC(C)C | 166.198 | 36.3986 | -1.0191 | 4 | 1 | 20 | 71.44 |
|
O=CON=CC1=CC=CS1 | O=CON=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.178 | 39.062 | 1.255 | 4 | 0 | 15 | 38.66 |
CC(=C)NC(=O)S(N)(=O)=O | C=C(C)NC(=O)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.186 | 36.4529 | -0.4819 | 3 | 2 | 18 | 89.26 |
|
O=C1SNC2=C1C=CCO2 | O=c1s[nH]c2c1C=CCO2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1C=CCO2 | 155.178 | 39.4687 | 0.842 | 3 | 1 | 15 | 42.09 |
N#CC1=CN=C2C=CSN12 | N#Cc1cnc2ccsn12 | false | CCC1CCC2CCCC12 | c1cn2sccc2n1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
NN1C(=C)CN(C=C)C1=S | C=CN1CC(=C)N(N)C1=S | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 155.226 | 44.6674 | 0.4198 | 2 | 1 | 19 | 32.5 |
CCS(=O)(=O)OC1CC1C | CCS(=O)(=O)OC1CC1C | true | CCC(C)(C)CC1CC1C | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
C=C(NS(=O)(=O)C#N)C#C | C#CC(=C)NS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 156.166 | 35.6415 | -0.46622 | 3 | 1 | 14 | 69.96 |
|
CC1CCN1S(=O)(=O)C=C | C=CS(=O)(=O)N1CCC1C | false | CCC(C)(C)C1CCC1C | C1CNC1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CCCC1=NC=C(S1)C=C | C=Cc1cnc(CCC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CNC(=S)N(N)C(C)C=C | C=CC(C)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 159.258 | 47.3431 | 0.2409 | 2 | 2 | 23 | 41.29 |
|
O=CC1=C(SN=C1)N1CC1 | O=Cc1cnsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)sn1 | 154.194 | 39.7145 | 0.7756 | 4 | 0 | 16 | 32.97 |
COS(=O)(=O)C#CC=CC | CC=CC#CS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 |
|
C=C1CC(=O)C2=CSC=C12 | C=C1CC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=O)c2cscc21 | 150.202 | 42.3005 | 2.3477 | 2 | 0 | 16 | 17.07 |
CC1(CC1)C1=CNC(=O)S1 | CC1(c2c[nH]c(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]cc(C2CC2)s1 | 155.222 | 41.5257 | 1.4879 | 2 | 1 | 19 | 32.86 |
CC1=C(NC=N)NSC1=O | Cc1c(NC=N)[nH]sc1=O | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 157.198 | 42.0831 | 0.76379 | 3 | 3 | 17 | 68.74 |
ON1N=CC(Cl)=C1[N+]([O-])=O | O=[N+]([O-])c1c(Cl)cnn1O | false | CC(C)C1C(C)CCC1C | c1cn[nH]c1 | 163.52 | 31.0759 | 0.682 | 5 | 1 | 12 | 81.19 |
COC1=CC=C2C=CSN12 | COc1ccc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2c1 | 153.206 | 41.826 | 2.0094 | 3 | 0 | 17 | 13.64 |
OC1CC1(C#C)S(O)(=O)=O | C#CC1(S(=O)(=O)O)CC1O | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 162.166 | 33.7364 | -0.9892 | 3 | 2 | 16 | 74.6 |
C1C2COC3=C(SC=N3)N12 | c1nc2c(s1)N1CC1CO2 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)N1CC1CO2 | 154.194 | 38.743 | 0.7241 | 4 | 0 | 16 | 25.13 |
CC1=C(Cl)C(=N)N(O1)C=N | Cc1on(C=N)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 159.576 | 36.4814 | 0.97756 | 4 | 2 | 16 | 65.77 |
CNC=C1C=CNS1(=O)=O | CNC=C1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=CNS1(=O)=O | 160.198 | 38.3382 | -0.5061 | 3 | 2 | 18 | 58.2 |
CS(=O)(=O)NC(=C)CCN | C=C(CCN)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 |
|
CC12OC1S(=O)(=O)NN=C2 | CC12C=NNS(=O)(=O)C1O2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NN=CC2OC21 | 162.17 | 33.8255 | -0.9798 | 4 | 1 | 16 | 71.06 |
CC1N(CCO)CS1(=O)=O | CC1N(CCO)CS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CNC1 | 165.214 | 37.0406 | -0.9874 | 4 | 1 | 21 | 57.61 |
CCC1=C(Cl)C(O)=C(N)N1 | CCc1[nH]c(N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.2579 | 1.5183 | 2 | 3 | 19 | 62.04 |
C=CC1=CC=NNC(=S)N1 | C=CC1=CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CC=NN1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
CN1SC(CC#N)=CC1=N | Cn1sc(CC#N)cc1=N | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 153.21 | 38.4617 | 0.63215 | 4 | 1 | 17 | 52.57 |
CNC1=NC2=C(CNC2)S1 | CNc1nc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 155.226 | 42.2044 | 0.788 | 4 | 2 | 19 | 36.95 |
OCS(=O)(=O)C=CCC#C | C#CCC=CS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 |
|
O=C1CNS(=O)(=O)CCN1 | O=C1CNS(=O)(=O)CCN1 | true | CC1CCCC(C)(C)CC1 | O=C1CNS(=O)(=O)CCN1 | 164.186 | 34.7992 | -1.9644 | 3 | 2 | 18 | 75.27 |
C=CC1=CC=C(S1)C1CC1 | C=Cc1ccc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 150.246 | 46.385 | 3.2685 | 1 | 0 | 20 | 0 |
NC1C2CN(OC12)C(N)=S | NC(=S)N1CC2C(N)C2O1 | false | CC(C)C1CC2C(C)C2C1 | C1NOC2CC12 | 159.214 | 39.8298 | -1.1971 | 3 | 2 | 19 | 64.51 |
CC1CC1(CN)S(N)(=O)=O | CC1CC1(CN)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CC1 | 164.23 | 38.6736 | -0.9878 | 3 | 2 | 22 | 86.18 |
N=C1CC(NC(=S)N1)C#N | N#CC1CC(=N)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | N=C1CCNC(=S)N1 | 154.198 | 40.6141 | -0.27635 | 3 | 3 | 16 | 71.7 |
OC1=C(SC=C1C#N)C#C | C#Cc1scc(C#N)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 149.174 | 38.6338 | 1.30668 | 3 | 1 | 13 | 44.02 |
CCC1(C)CN(N)C(=S)N1 | CCC1(C)CN(N)C(=S)N1 | true | CCC1(C)CC(C)C(C)C1 | S=C1NCCN1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
CNC1=CC2=C(O1)C=NS2 | CNc1cc2sncc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sncc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CONC=NC1=CSC=C1 | CONC=Nc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 42.6157 | 1.5589 | 3 | 1 | 18 | 33.62 |
CCC1NCS(=O)(=O)C1O | CCC1NCS(=O)(=O)C1O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
NC(=N)C1=C(Cl)C(N)=CS1 | N=C(N)c1scc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 175.644 | 44.7575 | 1.26777 | 3 | 3 | 16 | 75.89 |
CC1C=CC2=C1N=C(C)S2 | Cc1nc2c(s1)C=CC2C | false | CC1CC2CCC(C)C2C1 | C1=Cc2scnc2C1 | 151.234 | 44.3 | 2.58182 | 2 | 0 | 19 | 12.89 |
CCN(C)S(=O)(=O)N(C)N | CCN(C)S(=O)(=O)N(C)N | true | CCC(C)C(C)(C)C(C)C | 167.234 | 39.1742 | -1.0116 | 3 | 1 | 23 | 66.64 |
|
C=NNC(=S)N1CC=CC1 | C=NNC(=S)N1CC=CC1 | true | CCCC(C)C1CCCC1 | C1=CCNC1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
COC(=C)C1=C(N)SN=N1 | C=C(OC)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 157.198 | 40.3644 | 0.7374 | 5 | 1 | 17 | 61.03 |
CCC1=CSC=C1C#CC | CC#Cc1cscc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 150.246 | 46.249 | 2.6819 | 1 | 0 | 20 | 0 |
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