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=S1(=O)COC1C=CC#C | C#CC=CC1OCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)COC1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
C=CC#CCC1=NSC=C1 | C=CC#CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 149.218 | 43.791 | 1.875 | 2 | 0 | 17 | 12.89 |
CN1CC2(CNC2)NC1=S | CN1CC2(CNC2)NC1=S | true | CC1CC2(CCC2)CC1C | S=C1NCC2(CNC2)N1 | 157.242 | 43.9644 | -0.8517 | 2 | 2 | 21 | 27.3 |
CC=C1C(=N)NOS1(=O)=O | CC=C1C(=N)NOS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C(=N)NOS1(=O)=O | 162.17 | 34.6242 | -0.26793 | 4 | 2 | 16 | 79.25 |
CN1CC1(C)S(=O)(=O)CO | CN1CC1(C)S(=O)(=O)CO | true | CCC(C)(C)C1(C)CC1C | C1CN1 | 165.214 | 37.0406 | -0.9874 | 4 | 1 | 21 | 57.38 |
CC1=C(C=CS1(=O)=O)C#N | CC1=C(C#N)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
CCN(C(C)C#C)C(N)=S | C#CC(C)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 156.254 | 47.4604 | 0.5736 | 1 | 1 | 22 | 29.26 |
|
N=C1C=C2NC(=S)NC2=C1 | N=C1C=c2[nH]c(=S)[nH]c2=C1 | false | CC1CC2CC(C)CC2C1 | N=C1C=c2[nH]c(=S)[nH]c2=C1 | 151.194 | 41.8841 | -0.33334 | 2 | 3 | 15 | 55.43 |
CC1(CO1)S(=O)(=O)CC#C | C#CCS(=O)(=O)C1(C)CO1 | false | CCCC(C)(C)C1(C)CC1 | C1CO1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 46.67 |
NC(C#C)C#CS(N)(=O)=O | C#CC(N)C#CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 158.182 | 37.6916 | -1.8037 | 3 | 2 | 16 | 86.18 |
|
CC1=NC=CN(O)C(=S)N1 | CC1=NC=CN(O)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CN=CN1 | 157.198 | 41.6082 | 0.4553 | 3 | 2 | 17 | 47.86 |
CC1=CC(CC(N)=O)=NS1 | Cc1cc(CC(N)=O)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 156.21 | 39.7494 | 0.47932 | 3 | 1 | 18 | 55.98 |
NC1=C(SC=C1)C(O)CO | Nc1ccsc1C(O)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 159.21 | 40.777 | 0.356 | 4 | 3 | 19 | 66.48 |
CC=CC(=O)C1=NSC=N1 | CC=CC(=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
COC(=CC)C1=NC=CS1 | CC=C(OC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
O=S1(=O)CC(CC2CO2)C1 | O=S1(=O)CC(CC2CO2)C1 | true | CC1(C)CC(CC2CC2)C1 | O=S1(=O)CC(CC2CO2)C1 | 162.21 | 36.5008 | -0.1801 | 3 | 0 | 20 | 46.67 |
O=S1(=O)C=C(C#C)C2CN12 | C#CC1=CS(=O)(=O)N2CC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CN21 | 155.178 | 36.3298 | -0.4689 | 2 | 0 | 15 | 37.15 |
CS(=O)(=O)NNCCCN | CS(=O)(=O)NNCCCN | true | CCCCCCC(C)(C)C | 167.234 | 39.6536 | -1.611 | 4 | 3 | 23 | 84.22 |
|
CN(C=CCN)C(=S)NO | CN(C=CCN)C(=S)NO | true | CCCCC(C)C(C)CC | 161.23 | 43.4776 | -0.3457 | 3 | 3 | 21 | 61.52 |
|
O=S1(=O)OC=CC1=CC#N | N#CC=C1C=COS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1C=COS1(=O)=O | 157.15 | 32.8408 | 0.26758 | 4 | 0 | 13 | 67.16 |
OC1C2C=CCS(=O)(=O)C12 | O=S1(=O)CC=CC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)CC=CC2CC21 | 160.194 | 36.2116 | -0.6697 | 3 | 1 | 18 | 54.37 |
CC1CCC(N1)S(N)(=O)=O | CC1CCC(S(N)(=O)=O)N1 | false | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 164.23 | 38.7269 | -0.6271 | 3 | 2 | 22 | 72.19 |
CCOC1=CSN=C1C=O | CCOc1csnc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
NN1C(=N)OC2=C1C=CS2 | N=c1oc2sccc2n1N | false | CC1CC2CCCC2C1C | N=c1[nH]c2ccsc2o1 | 155.182 | 38.0861 | 0.48907 | 5 | 2 | 15 | 67.94 |
O=S1(=O)C=NNCC2OC12 | O=S1(=O)C=NNCC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=NNCC2OC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 71.06 |
OCCC(=O)C1=NSC=C1 | O=C(CCO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.194 | 38.1473 | 0.7082 | 4 | 1 | 17 | 50.19 |
CC1=C(C=CS1)C(=C)CN | C=C(CN)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.25 | 47.1444 | 2.02842 | 2 | 1 | 21 | 26.02 |
CC1(C)C(N)COS1(=O)=O | CC1(C)C(N)COS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CC(C)C(O)C1=NN=CS1 | CC(C)C(O)c1nncs1 | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 158.226 | 39.7068 | 1.2275 | 4 | 1 | 20 | 46.01 |
CC1=CN2C=CC(Cl)=C2C1 | CC1=Cn2ccc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cn2cccc2C1 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
O=S1(=O)CC2OC=NNC12 | O=S1(=O)CC2OC=NNC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2OC=NNC21 | 162.17 | 34.0755 | -1.3274 | 5 | 1 | 16 | 67.76 |
CCC1=CSC(O)=C1CC | CCc1csc(O)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.25 | 44.7398 | 2.5785 | 2 | 1 | 22 | 20.23 |
NC1=NC=C2COC2=C1Cl | Nc1ncc2c(c1Cl)OC2 | false | CC1CCC2CCC2C1C | c1cc2c(cn1)CO2 | 156.572 | 37.9914 | 1.2096 | 3 | 1 | 15 | 48.14 |
C=CC1CS(=O)(=O)C(=N)N1 | C=CC1CS(=O)(=O)C(=N)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1NCCS1(=O)=O | 160.198 | 38.6342 | -0.50623 | 3 | 2 | 18 | 70.02 |
NC(N)=CS(=O)(=O)C1CN1 | NC(N)=CS(=O)(=O)C1CN1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 163.202 | 37.1683 | -1.9532 | 5 | 3 | 19 | 108.12 |
NCC1=CC(=CS1)C1CC1 | NCc1cc(C2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)cs1 | 153.25 | 44.1854 | 2.0842 | 2 | 1 | 21 | 26.02 |
OS(=O)(=O)CC1=CNN=C1 | O=S(=O)(O)Cc1cn[nH]c1 | false | CC(C)(C)CC1CCCC1 | c1cn[nH]c1 | 162.17 | 33.8403 | -0.2025 | 3 | 2 | 16 | 83.05 |
COCCS(=O)(=O)N(C)C | COCCS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 167.23 | 39.3498 | -0.4758 | 3 | 0 | 23 | 46.61 |
|
OC1=CN=C(S1)C=CC#N | N#CC=Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.178 | 38.4258 | 1.38548 | 4 | 1 | 14 | 56.91 |
CC1=C(O)C(CC=C)=CS1 | C=CCc1csc(C)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.234 | 44.6218 | 2.49062 | 2 | 1 | 20 | 20.23 |
CON1C=CCCS1(=O)=O | CON1C=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=CN1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CC1CNC2=C1C(Cl)=CN2 | CC1CNc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c([nH]1)NCC2 | 156.616 | 42.7074 | 2.1971 | 1 | 2 | 19 | 27.82 |
COC(=C)C1=C(C)C=NS1 | C=C(OC)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
CCC(=N)N1C=CSC1=N | CCC(=N)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 155.226 | 41.5794 | 1.26444 | 4 | 2 | 19 | 52.63 |
OS(=O)(=O)CCNCC#C | C#CCNCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 163.198 | 38.1183 | -0.903 | 3 | 2 | 19 | 66.4 |
|
O=S(=O)(C#C)C1CON=C1 | C#CS(=O)(=O)C1C=NOC1 | false | CCC(C)(C)C1CCCC1 | C1=NOCC1 | 159.166 | 35.9848 | -0.6235 | 4 | 0 | 15 | 55.73 |
CNC1=C(C)N(N)SC1=O | CNc1c(C)n(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 159.214 | 43.0131 | -0.02628 | 5 | 2 | 19 | 60.05 |
C=CNC(=N)C1=CN=CS1 | C=CNC(=N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.21 | 42.2754 | 1.20157 | 3 | 2 | 17 | 48.77 |
CC(C)(N)CC1=CN=CS1 | CC(C)(N)Cc1cncs1 | false | CC(C)(C)CC1CCCC1 | c1cscn1 | 156.254 | 44.0844 | 1.4229 | 3 | 1 | 22 | 38.91 |
OCC1=NSC(CC#N)=C1 | N#CCc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 37.3538 | 0.70148 | 4 | 1 | 16 | 56.91 |
CC1=C(N)C(=O)SN1C=C | C=Cn1sc(=O)c(N)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 156.21 | 44.1154 | 0.90092 | 4 | 1 | 18 | 48.02 |
CN1CC(=C)C2=NSC=C12 | C=C1CN(C)c2csnc21 | false | CC1CC(C)C2CCCC12 | C=C1CNc2csnc21 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 16.13 |
CC=C1NC(=O)CS1(=O)=O | CC=C1NC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1NC(=O)CS1(=O)=O | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
OCC1=CNC(=S)NCC1 | OCC1=CNC(=S)NCC1 | true | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 158.226 | 43.5222 | -0.2696 | 2 | 3 | 20 | 44.29 |
NC(=S)NCC(=O)CC#C | C#CCC(=O)CNC(N)=S | false | CCCC(C)CCC(C)C | 156.21 | 43.2451 | -0.588 | 2 | 2 | 18 | 55.12 |
|
O=S1(=O)OC=C2C=COC12 | O=S1(=O)OC=C2C=COC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OC=C2C=COC21 | 160.15 | 32.1008 | 0.1003 | 4 | 0 | 14 | 52.6 |
CCNN1CCNS1(=O)=O | CCNN1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCN1 | 165.218 | 37.3052 | -1.3391 | 3 | 2 | 21 | 61.44 |
OC1=CSC2=C1NCCN2 | Oc1csc2c1NCCN2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)NCCN2 | 156.21 | 42.9632 | 1.2911 | 4 | 3 | 18 | 44.29 |
CC(NC(N)=S)C#CC#C | C#CC#CC(C)NC(N)=S | false | CCCCC(C)CC(C)C | 152.222 | 45.9921 | -0.1553 | 1 | 2 | 18 | 38.05 |
|
CCOC1=C(NC)N=CS1 | CCOc1scnc1NC | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
CS(=O)(=O)C(=O)OC1CC1 | CS(=O)(=O)C(=O)OC1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 164.182 | 34.3468 | 0.33 | 4 | 0 | 18 | 60.44 |
C=C1COC2=CSN=C2O1 | C=C1COc2csnc2O1 | false | CC1CCC2CCCC2C1 | C=C1COc2csnc2O1 | 155.178 | 37.377 | 1.428 | 4 | 0 | 15 | 31.35 |
S1C=C2N3C=NC=C3C2=N1 | c1snc2c1-n1cncc1-2 | false | C1CC2C(C1)C1CCCC21 | c1snc2c1-n1cncc1-2 | 149.178 | 38.23 | 1.3092 | 4 | 0 | 13 | 30.71 |
O=C1CC(C1)C1=NC=CS1 | O=C1CC(c2nccs2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2nccs2)C1 | 153.206 | 39.096 | 1.5896 | 3 | 0 | 17 | 29.96 |
CN1OC2=C(SC=N2)N=C1 | CN1C=Nc2scnc2O1 | false | CC1CCC2CCCC2C1 | C1=Nc2scnc2ON1 | 155.182 | 38.657 | 1.0421 | 5 | 0 | 15 | 37.72 |
CNC(=O)C1=CSN=C1C | CNC(=O)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
CN(C)CS(=O)(=O)C=CN | CN(C)CS(=O)(=O)C=CN | true | CCCC(C)(C)CC(C)C | 164.23 | 40.8012 | -0.6498 | 4 | 1 | 22 | 63.4 |
|
CNC1=C(C)SC(OC)=C1 | CNc1cc(OC)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 45.1547 | 2.10682 | 3 | 1 | 21 | 21.26 |
S=C1NCC2=C(N1)C=NO2 | S=C1NCc2oncc2N1 | false | CC1CCC2CCCC2C1 | S=C1NCc2oncc2N1 | 155.182 | 39.5634 | 0.4746 | 3 | 2 | 15 | 50.09 |
O=S1(=O)OCC2(OC12)C#C | C#CC12COS(=O)(=O)C1O2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2OC21 | 160.15 | 31.3088 | -0.9253 | 4 | 0 | 14 | 55.9 |
O=S1(=O)CCC2CCC1N2 | O=S1(=O)CCC2CCC1N2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)CCC2CCC1N2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
OCC1=C(O)SC=C1C#C | C#Cc1csc(O)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 39.8416 | 0.9273 | 3 | 2 | 16 | 40.46 |
CC1NNC(=S)N(O)C1C | CC1NNC(=S)N(O)C1C | true | CC1CCC(C)C(C)C1C | S=C1NCCNN1 | 161.23 | 41.4189 | -0.1527 | 3 | 3 | 21 | 47.53 |
CNC1=CC(O)=C(CN)S1 | CNc1cc(O)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.226 | 43.4219 | 0.9541 | 4 | 3 | 20 | 58.28 |
CC(N)CNC(=S)N(C)C | CC(N)CNC(=S)N(C)C | true | CC(C)CCC(C)C(C)C | 161.274 | 47.9371 | -0.2303 | 2 | 2 | 25 | 41.29 |
|
CC1(O)C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C1(C)O | false | CC1CCC(C)(C)C1(C)C | C=C1C=CS(=O)(=O)C1 | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
CCN1CC=CNS1(=O)=O | CCN1CC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 162.214 | 38.4425 | -0.33 | 2 | 1 | 20 | 49.41 |
CCC1=NC(C=NN)=CS1 | CCc1nc(C=NN)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.226 | 43.2734 | 0.9981 | 4 | 1 | 19 | 51.27 |
NN1C(=O)CC(=C)S1(=O)=O | C=C1CC(=O)N(N)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CC(=O)NS1(=O)=O | 162.17 | 33.7102 | -1.0641 | 4 | 1 | 16 | 80.47 |
C=CS(=O)(=O)OC1CCC1 | C=CS(=O)(=O)OC1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CCC1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
C1CC(CN1)C1=CN=CS1 | c1ncc(C2CCNC2)s1 | false | C1CCC(C2CCCC2)C1 | c1ncc(C2CCNC2)s1 | 154.238 | 42.3417 | 1.22 | 3 | 1 | 20 | 24.92 |
CC1CC(O)CN1C(N)=S | CC1CC(O)CN1C(N)=S | true | CC1CC(C)C(C(C)C)C1 | C1CCNC1 | 160.242 | 43.5772 | -0.3149 | 2 | 2 | 22 | 49.49 |
C=C1CN(NC(=S)N1)C=O | C=C1CN(C=O)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1CNNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 2 | 2 | 17 | 44.37 |
NCC1=NC(=CS1)[N+]([O-])=O | NCc1nc([N+](=O)[O-])cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 159.17 | 36.6598 | 0.51 | 5 | 1 | 15 | 82.05 |
OC1=CC2=C(S1)C1CC2O1 | Oc1cc2c(s1)C1CC2O1 | false | CC1CC2C3CC(C3)C2C1 | c1cc2c(s1)C1CC2O1 | 154.19 | 37.1678 | 1.9698 | 3 | 1 | 16 | 29.46 |
CCC1=C(C=C)C(C)=CS1 | C=Cc1c(C)csc1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.262 | 48.525 | 3.26192 | 1 | 0 | 22 | 0 |
CC#CC(=C)C1=NSC=N1 | C=C(C#CC)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
CN1C(=S)NC2CC12C#C | C#CC12CC1NC(=S)N2C | false | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 152.222 | 43.4657 | -0.0494 | 1 | 1 | 18 | 15.27 |
CNC1=C2OCCC2=CS1 | CNc1scc2c1OCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 155.222 | 43.0647 | 1.7247 | 3 | 1 | 19 | 21.26 |
CN1CC2=C(Cl)C=NN=C12 | CN1Cc2c(Cl)cnnc21 | false | CC1CC2C(C)CCCC12 | c1cc2c(nn1)NC2 | 155.588 | 39.149 | 1.0798 | 3 | 0 | 16 | 29.02 |
CNCC1=C(N)SC(=O)N1 | CNCc1[nH]c(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.214 | 42.1158 | -0.262 | 4 | 3 | 19 | 70.91 |
O=S1(=O)CNCCCCN1 | O=S1(=O)CNCCCCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CNCCCCN1 | 164.23 | 39.0262 | -0.7533 | 3 | 2 | 22 | 58.2 |
CNS(=O)(=O)C=C(C)C#N | CNS(=O)(=O)C=C(C)C#N | true | CCC(C)CC(C)(C)CC | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 |
|
CN1CCC1S(=O)(=O)C#C | C#CS(=O)(=O)C1CCN1C | false | CCC(C)(C)C1CCC1C | C1CNC1 | 159.21 | 38.7878 | -0.3465 | 3 | 0 | 19 | 37.38 |
C#CC1=CN2N=CSC2=N1 | C#Cc1cn2ncsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2ncsc2n1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
CN(C)C(=S)NC1CC1O | CN(C)C(=S)NC1CC1O | true | CC(C)C(C)CC1CC1C | C1CC1 | 160.242 | 43.8325 | -0.4443 | 2 | 2 | 22 | 35.5 |
CC1=C(N)C(C#C)=C(O)S1 | C#Cc1c(O)sc(C)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 153.206 | 43.0682 | 1.32562 | 3 | 2 | 17 | 46.25 |
CN(N)C(=S)N(O)C1CC1 | CN(N)C(=S)N(O)C1CC1 | true | CC(C)C(C)C(C)C1CC1 | C1CC1 | 161.23 | 41.1959 | -0.0696 | 3 | 2 | 21 | 52.73 |
CC1NCC2=C1SC(=O)O2 | CC1NCc2oc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c(s1)CNC2 | 157.194 | 38.1097 | 0.8655 | 4 | 1 | 17 | 42.24 |
OCS(=O)(=O)CC(=C)C=C | C=CC(=C)CS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 162.21 | 40.2096 | 0.0932 | 3 | 1 | 20 | 54.37 |
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