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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C1CN1C1CC1 | O=S(=O)(O)C1CN1C1CC1 | false | CC(C)(C)C1CC1C1CC1 | C1CC1N1CC1 | 163.198 | 35.0646 | -0.3217 | 3 | 1 | 19 | 57.38 |
CNC(C=C)=CS(O)(=O)=O | C=CC(=CS(=O)(=O)O)NC | false | CCC(CC)CC(C)(C)C | 163.198 | 38.8883 | 0.121 | 3 | 2 | 19 | 66.4 |
|
NN1SC(CC#C)=CC1=N | C#CCc1cc(=N)n(N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 153.21 | 40.8511 | -0.08143 | 4 | 2 | 17 | 54.8 |
CCCC(=C)C1=NSC=C1 | C=C(CCC)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
CC(C)S(=O)(=O)CNN=C | C=NNCS(=O)(=O)C(C)C | false | CCCCC(C)(C)C(C)C | 164.23 | 41.6075 | -0.0277 | 4 | 1 | 22 | 58.53 |
|
CC1(C)CCC2=C1C=CS2 | CC1(C)CCc2sccc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)CCC2 | 152.262 | 45.666 | 2.9719 | 1 | 0 | 22 | 0 |
O=S1(=O)NCCC=CC=C1 | O=S1(=O)C=CC=CCCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=CCCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CN=C1NC(CCN)=CS1 | CN=c1[nH]c(CCN)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.9151 | 0.1079 | 3 | 2 | 21 | 54.17 |
CNC1=CC(N)=C(S1)C=C | C=Cc1sc(NC)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.238 | 48.3691 | 2.015 | 3 | 2 | 20 | 38.05 |
NCC1CCS(=O)(=O)OC1 | NCC1CCS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCO1 | 165.214 | 36.9002 | -0.6886 | 4 | 1 | 21 | 69.39 |
ClC1=CNN2C3CC3N=C12 | ClC1=CNN2C1=NC1CC12 | false | CC1CCC2C1CC1CC12 | C1=CC2=NC3CC3N2N1 | 155.588 | 38.5387 | 0.4398 | 3 | 1 | 16 | 27.63 |
OCC1CS(=O)(=O)C1C#N | N#CC1C(CO)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 161.182 | 33.7636 | -1.08452 | 4 | 1 | 17 | 78.16 |
CC#CC1CS(=O)(=O)NO1 | CC#CC1CS(=O)(=O)NO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCON1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
CN1C=C(Cl)C=C1NC=N | Cn1cc(Cl)cc1NC=N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.604 | 42.8294 | 1.69747 | 2 | 2 | 18 | 40.81 |
CC1CN1N=C1SNC=C1 | CC1CN1N=c1cc[nH]s1 | false | CC1CC1CC1CCCC1 | c1cc(=NN2CC2)s[nH]1 | 155.226 | 40.4007 | 0.596 | 3 | 1 | 19 | 31.16 |
CC12CC1C1=NSN=C1O2 | CC12CC1c1nsnc1O2 | false | CC12CC3CCCC3C1C2 | C1C2Oc3nsnc3C12 | 154.194 | 36.3 | 1.1765 | 4 | 0 | 16 | 35.01 |
OC=CC1=CC(=CS1)C#N | N#Cc1csc(C=CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 40.6968 | 2.14848 | 3 | 1 | 15 | 44.02 |
CC(=O)CC1=NOC=C1Cl | CC(=O)Cc1nocc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 159.572 | 35.898 | 1.4595 | 3 | 0 | 16 | 43.1 |
COC1=NC=C(C)C=C1Cl | COc1ncc(C)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 157.6 | 40.536 | 2.05202 | 2 | 0 | 18 | 22.12 |
CCCC1CNS(=O)(=O)N1 | CCCC1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 164.23 | 38.7542 | -0.4073 | 2 | 2 | 22 | 58.2 |
ClC1=C2CC=CN2SC1=O | O=c1sn2c(c1Cl)CC=C2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)C=CC2 | 173.624 | 42.623 | 1.59 | 3 | 0 | 14 | 22 |
O=CC1C2N1C=NS2(=O)=O | O=CC1C2N1C=NS2(=O)=O | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)N=CN2CC21 | 160.154 | 32.8908 | -1.4327 | 4 | 0 | 14 | 66.58 |
C=CC1OC1C1=CN=NS1 | C=CC1OC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CO1 | 154.194 | 37.72 | 1.164 | 4 | 0 | 16 | 38.31 |
CC1CCN1C(=S)N(C)O | CC1CCN1C(=S)N(C)O | true | CC(C)C(C)C1CCC1C | C1CNC1 | 160.242 | 42.9325 | 0.6865 | 2 | 1 | 22 | 26.71 |
CC=NNC1=CC(Cl)=CN1 | CC=NNc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 43.5914 | 2.0857 | 2 | 2 | 18 | 40.18 |
CC1=COC2=C(O1)SN=C2 | CC1=COc2cnsc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2sncc2O1 | 155.178 | 37.127 | 1.7756 | 4 | 0 | 15 | 31.35 |
C1CNC2=C(CN1)SC=N2 | c1nc2c(s1)CNCCN2 | false | C1CCC2CCCC2CC1 | c1nc2c(s1)CNCCN2 | 155.226 | 42.3104 | 0.6582 | 4 | 2 | 19 | 36.95 |
CCC(C)(O)CS(C)(=O)=O | CCC(C)(O)CS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 |
|
CCN=C1NSC(OC)=N1 | CCN=c1nc(OC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 159.214 | 39.1207 | 0.4004 | 4 | 1 | 19 | 50.27 |
NS(=O)(=O)NC1CCC1O | NS(=O)(=O)NC1CCC1O | true | CC1CCC1CC(C)(C)C | C1CCC1 | 166.202 | 35.2717 | -1.6972 | 3 | 3 | 20 | 92.42 |
O=C1NC2C1CNS2(=O)=O | O=C1NC2C1CNS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1NC2C1CNS2(=O)=O | 162.17 | 32.3432 | -2.0085 | 3 | 2 | 16 | 75.27 |
OC1(CCS1(=O)=O)C1CO1 | O=S1(=O)CCC1(O)C1CO1 | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)CCC1C1CO1 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 66.9 |
CN1C=CC(=C)N(C)C1=S | C=C1C=CN(C)C(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1C=CNC(=S)N1 | 154.238 | 46.404 | 1.1759 | 1 | 0 | 20 | 6.48 |
ON1CCCC2CN2C1=S | ON1CCCC2CN2C1=S | true | CC1CCCC2CC2C1C | S=C1NCCCC2CN12 | 158.226 | 40.8185 | 0.4405 | 2 | 1 | 20 | 26.48 |
ON1C(C=NNC1=S)C#C | C#CC1C=NNC(=S)N1O | false | CCC1CCCC(C)C1C | S=C1NCC=NN1 | 155.182 | 40.4722 | -0.4467 | 3 | 2 | 15 | 47.86 |
C=CC=NNC(=S)N1CC1 | C=CC=NNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.4 |
O=S1(=O)OCC2CC1CO2 | O=S1(=O)OCC2CC1CO2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)OCC2CC1CO2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CC(=C)N1C2CC2NC1=S | C=C(C)N1C(=S)NC2CC21 | false | CC(C)C1C(C)CC2CC21 | S=C1NC2CC2N1 | 154.238 | 44.5797 | 0.851 | 1 | 1 | 20 | 15.27 |
O=S1(=O)CNCC(=C1)C#N | N#CC1=CS(=O)(=O)CNC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 158.182 | 35.4855 | -0.63062 | 4 | 1 | 16 | 69.96 |
CC1=C2CNN=C2N(O)S1 | CC1=C2CNN=C2N(O)S1 | true | CC1CC(C)C2CCCC12 | C1=C2CNN=C2NS1 | 157.198 | 39.3542 | 0.5301 | 5 | 2 | 17 | 47.86 |
CC1CN1CS(=O)(=O)C#C | C#CS(=O)(=O)CN1CC1C | false | CCC(C)(C)CC1CC1C | C1CN1 | 159.21 | 38.7878 | -0.3465 | 3 | 0 | 19 | 37.15 |
CC1OC(=C)C(=C)S1(=O)=O | C=C1OC(C)S(=O)(=O)C1=C | false | CC1CC(C)C(C)(C)C1C | C=C1OCS(=O)(=O)C1=C | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CC(=C)C(C)=CS(C)(=O)=O | C=C(C)C(C)=CS(C)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 |
|
NS(=O)(=O)C1CC1OC=C | C=COC1CC1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CC1 | 163.198 | 36.5822 | -0.4241 | 3 | 1 | 19 | 69.39 |
C#CC1=NC2=C(NC=C2)S1 | C#Cc1nc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
OC12CC(C1)C1=C2N=NS1 | OC12CC(C1)c1snnc12 | false | CC12CC(C1)C1CCCC12 | C1C2CC1c1snnc12 | 154.194 | 35.7808 | 0.6167 | 4 | 1 | 16 | 46.01 |
CC=C(C)C=NNC(N)=S | CC=C(C)C=NNC(N)=S | true | CCC(C)CCCC(C)C | 157.242 | 47.8441 | 0.7716 | 2 | 2 | 21 | 50.41 |
|
CC1=NC2=C(SC=C2)C1=O | CC1=Nc2ccsc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Nc2ccsc21 | 151.19 | 41.4185 | 2.0368 | 3 | 0 | 15 | 29.43 |
CC1(CN1)C1=C(O)C=NS1 | CC1(c2sncc2O)CN1 | false | CC1CCCC1C1(C)CC1 | c1cc(C2CN2)sn1 | 156.21 | 39.1335 | 0.6671 | 4 | 2 | 18 | 55.06 |
CC=CN1C(=O)SC=C1O | CC=Cn1c(O)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 157.194 | 41.2478 | 1.106 | 4 | 1 | 17 | 42.23 |
C=CS(=O)(=O)C1C=NN=C1 | C=CS(=O)(=O)C1C=NN=C1 | true | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 158.182 | 39.8888 | -0.0165 | 4 | 0 | 16 | 58.86 |
OC1CCC1S(=O)(=O)C#N | N#CS(=O)(=O)C1CCC1O | false | CCC(C)(C)C1CCC1C | C1CCC1 | 161.182 | 33.5616 | -0.59442 | 4 | 1 | 17 | 78.16 |
CN1C2CC2C(=O)NC1=S | CN1C(=S)NC(=O)C2CC21 | false | CC1CC(C)C2CC2C1C | O=C1NC(=S)NC2CC12 | 156.21 | 40.3987 | -0.2786 | 2 | 1 | 18 | 32.34 |
CNC1=C(C)SC=C1CO | CNc1c(CO)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 44.5255 | 1.59052 | 3 | 2 | 21 | 32.26 |
N#CC1=C2OCCC2=CS1 | N#Cc1scc2c1OCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 151.19 | 38.233 | 1.55468 | 3 | 0 | 15 | 33.02 |
CC1CC1N1CCS1(=O)=O | CC1CC1N1CCS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)CCN1C1CC1 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
C=CC1=NC=C2N=CSN12 | C=Cc1ncc2ncsn12 | false | CCC1CCC2CCCC12 | c1nc2cncn2s1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CC1(COS1(=O)=O)C=NN | CC1(C=NN)COS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
CNC1=CC(Cl)=C(OC)S1 | CNc1cc(Cl)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 177.656 | 45.4277 | 2.4518 | 3 | 1 | 18 | 21.26 |
CCN1SC(C)=CC1=NN | CCn1sc(C)cc1=NN | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 157.242 | 42.4704 | 0.65232 | 4 | 1 | 21 | 43.31 |
OC1=CSC=C1C1CCC1 | Oc1cscc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)cs1 | 154.234 | 42.5758 | 2.7212 | 2 | 1 | 20 | 20.23 |
ONC(=S)NC=NC1CC1 | ONC(=S)NC=NC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 159.214 | 42.1699 | 0.0304 | 3 | 3 | 19 | 56.65 |
ON=C(C#C)C1=CSC=C1 | C#CC(=NO)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.19 | 41.4755 | 1.5596 | 3 | 1 | 15 | 32.59 |
C=CC1=CSC(=N1)C1CN1 | C=Cc1csc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 34.83 |
CC1CC(O1)S(=O)(=O)NN | CC1CC(S(=O)(=O)NN)O1 | false | CCC(C)(C)C1CC(C)C1 | C1COC1 | 166.202 | 35.1949 | -1.0856 | 4 | 2 | 20 | 81.42 |
CCC(=O)NC1=NSC=N1 | CCC(=O)Nc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 157.198 | 38.8297 | 0.8866 | 4 | 1 | 17 | 54.88 |
CC1CCN2C=C(Cl)C=C12 | CC1CCn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2n(c1)CCC2 | 155.628 | 42.474 | 2.6487 | 1 | 0 | 20 | 4.93 |
CC1=CN(CC1)S(N)(=O)=O | CC1=CN(S(N)(=O)=O)CC1 | false | CC1CCC(C(C)(C)C)C1 | C1=CNCC1 | 162.214 | 38.1872 | -0.2006 | 2 | 1 | 20 | 63.4 |
OC1=CC(O)=C(S1)C1CN1 | Oc1cc(O)c(C2CN2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CN2)c1 | 157.194 | 38.3923 | 0.8036 | 4 | 3 | 17 | 62.4 |
OCC(=N)NC1=CSC=N1 | N=C(CO)Nc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 40.5492 | 0.52457 | 4 | 3 | 17 | 69 |
NNC1=C(Cl)C=CC(=O)N1 | NNc1[nH]c(=O)ccc1Cl | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 159.576 | 39.8828 | 0.3139 | 3 | 3 | 16 | 70.91 |
NN1C(C=C)=CC(Cl)=C1O | C=Cc1cc(Cl)c(O)n1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.588 | 41.3482 | 1.2039 | 3 | 2 | 17 | 51.18 |
COC1=CN=C(S1)C1CC1 | COc1cnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
OCC1=CSC(=N1)[N+]([O-])=O | O=[N+]([O-])c1nc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 160.154 | 34.6912 | 0.5436 | 5 | 1 | 14 | 76.26 |
NC(=O)C#CC1=NN=CS1 | NC(=O)C#Cc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 153.166 | 35.9814 | -0.6251 | 4 | 1 | 13 | 68.87 |
CS(=O)(=O)C1CCC2CC12 | CS(=O)(=O)C1CCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CC2C1 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
S=C1NCC=NN1C1CC1 | S=C1NCC=NN1C1CC1 | true | CC1CCCCC1C1CC1 | S=C1NCC=NN1C1CC1 | 155.226 | 43.9537 | 0.3247 | 2 | 1 | 19 | 27.63 |
CCN=C1CCS(=O)(=O)N1 | CCN=C1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)N1 | 162.214 | 39.5155 | -0.2721 | 3 | 1 | 20 | 58.53 |
CS(=O)(=O)CN1CCC1=O | CS(=O)(=O)CN1CCC1=O | true | CC1CCC1CC(C)(C)C | O=C1CCN1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.45 |
CCC1=NSC(CC=C)=C1 | C=CCc1cc(CC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.25 | 45.393 | 2.434 | 2 | 0 | 21 | 12.89 |
CC#CC(C=O)S(N)(=O)=O | CC#CC(C=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 161.182 | 36.4092 | -1.1343 | 3 | 1 | 17 | 77.23 |
|
CC1=NSN(CC#C)C1=O | C#CCn1snc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 154.194 | 39.944 | 0.24642 | 4 | 0 | 16 | 34.89 |
O=S1(=O)CC2CC1(O2)C#N | N#CC12CC(CS1(=O)=O)O2 | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)CC2CC1O2 | 159.166 | 31.6208 | -0.57642 | 4 | 0 | 15 | 67.16 |
CC(NO)=NC1=CN=CS1 | CC(=Nc1cncs1)NO | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 39.8052 | 1.1718 | 4 | 2 | 17 | 57.51 |
C=NNC1C=CNS1(=O)=O | C=NNC1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.186 | 37.6682 | -1.0356 | 4 | 2 | 17 | 70.56 |
CC1NC(=S)NC(=C)C1=O | C=C1NC(=S)NC(C)C1=O | false | CC1CC(C)C(C)C(C)C1 | C=C1NC(=S)NCC1=O | 156.21 | 42.4784 | -0.0646 | 2 | 2 | 18 | 41.13 |
C1N=CNC1C1=CSN=C1 | C1=NCC(c2cnsc2)N1 | false | C1CCC(C2CCCC2)C1 | C1=NCC(c2cnsc2)N1 | 153.21 | 41.3497 | 0.8157 | 4 | 1 | 17 | 37.28 |
CCON=C1SN(C)C=C1 | CCON=c1ccn(C)s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 158.226 | 40.479 | 0.9388 | 4 | 0 | 20 | 26.52 |
N=C1SC=C2C3CC3NN12 | N=c1scc2n1NC1CC21 | false | CC1CCC2C1CC1CC12 | N=c1scc2n1NC1CC21 | 153.21 | 38.6704 | 0.44207 | 4 | 2 | 17 | 40.81 |
CCCCC1=CN=C(C)S1 | CCCCc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.266 | 45.463 | 2.79412 | 2 | 0 | 23 | 12.89 |
CC1=CC2=C(SC=C2O)S1 | Cc1cc2c(O)csc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
NC1=C(O)C(C=C)=C(N)S1 | C=Cc1c(N)sc(N)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.21 | 44.8996 | 1.2611 | 4 | 3 | 18 | 72.27 |
CC(C)ON=C1OC=CS1 | CC(C)ON=c1occs1 | false | CC(C)CCC1CCCC1 | N=c1occs1 | 159.21 | 38.369 | 1.5818 | 4 | 0 | 19 | 34.73 |
N=CN1C=CC2CN2C1=S | N=CN1C=CC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NC=CC2CN12 | 153.21 | 42.8547 | 0.39187 | 2 | 1 | 17 | 30.1 |
O=CC=CC1=CSC(=O)N1 | O=CC=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
CC1=CCOC1S(N)(=O)=O | CC1=CCOC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCOC1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 69.39 |
ONC(=S)NC1CC1C#C | C#CC1CC1NC(=S)NO | false | CCC(C)CC1CC1CC | C1CC1 | 156.21 | 41.3839 | -0.1386 | 2 | 3 | 18 | 44.29 |
COCC1=C(C)SC=C1N | COCc1c(N)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.238 | 44.1814 | 1.78512 | 3 | 1 | 21 | 35.25 |
N#CC1=CN=C2N=CSN12 | N#Cc1cnc2ncsn12 | false | CCC1CCC2CCCC12 | c1cn2scnc2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
O=C1CCCNC(=S)NN1 | O=C1CCCNC(=S)NN1 | true | CC1CCCCC(C)CC1 | O=C1CCCNC(=S)NN1 | 159.214 | 41.1131 | -0.7245 | 2 | 3 | 19 | 53.16 |
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