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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1NSC(=O)C1=NC | CCn1[nH]sc(=O)c1=NC | false | CCC1CCC(C)C1CC | N=c1[nH][nH]sc1=O | 159.214 | 40.0907 | -0.2117 | 4 | 1 | 19 | 50.15 |
CCC(C)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)CC | false | CCCC(C)(C)C(C)CC | 160.238 | 42.3728 | 0.8329 | 2 | 0 | 22 | 34.14 |
|
CC12CC1OS(=O)(=O)C2=C | C=C1C2(C)CC2OS1(=O)=O | false | CC1C(C)(C)CC2CC21C | C=C1C2CC2OS1(=O)=O | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
CC(C)OCC1=CSC=N1 | CC(C)OCc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.238 | 42.039 | 2.0681 | 3 | 0 | 21 | 22.12 |
COC(C)C(C)S(C)(=O)=O | COC(C)C(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.242 | 40.7768 | 0.4544 | 3 | 0 | 24 | 43.37 |
|
CCOC1=C(C)SC(N)=C1 | CCOc1cc(N)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
CC1(C)CN1NC(=S)NO | CC1(C)CN1NC(=S)NO | true | CCC(C)CC1CC1(C)C | C1CN1 | 161.23 | 41.4409 | -0.1511 | 3 | 3 | 21 | 47.3 |
CC(O)C1=NC(C)=C(C)S1 | Cc1nc(C(C)O)sc1C | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.238 | 42.2218 | 1.81324 | 3 | 1 | 21 | 33.12 |
CC(CS(C)(=O)=O)N(C)C | CC(CS(C)(=O)=O)N(C)C | true | CC(C)C(C)CC(C)(C)C | 165.258 | 42.8598 | -0.0189 | 3 | 0 | 25 | 37.38 |
|
CC1=C2OS(=O)(=O)C2=CN1 | Cc1[nH]cc2c1OS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Oc2c[nH]cc21 | 159.166 | 33.3435 | 0.40422 | 3 | 1 | 15 | 59.16 |
CC1=C(CC=C)OC=C1Cl | C=CCc1occ(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccoc1 | 156.612 | 42.356 | 2.96992 | 1 | 0 | 19 | 13.14 |
CN=C(N(C)C)S(C)(=O)=O | CN=C(N(C)C)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 164.23 | 41.8898 | -0.4216 | 3 | 0 | 22 | 49.74 |
|
CCC=C(C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)=CCC | false | CCCC(C)C(C)(C)CC | 160.238 | 43.1648 | 1.8585 | 2 | 0 | 22 | 34.14 |
|
NCC1=NC2=C(O1)C=CS2 | NCc1nc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CC=CC1=C(N)C(N)=NS1 | CC=Cc1snc(N)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 155.226 | 45.6468 | 1.3406 | 4 | 2 | 19 | 64.93 |
CNC(=S)NC1=NOC=C1 | CNC(=S)Nc1ccon1 | false | CCC(C)CC1CCCC1 | c1cnoc1 | 157.198 | 41.7834 | 0.5908 | 3 | 2 | 17 | 50.09 |
NS(=O)(=O)C1(CCN1)C#C | C#CC1(S(N)(=O)=O)CCN1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 160.198 | 37.2909 | -1.4023 | 3 | 2 | 18 | 72.19 |
CNCC1=C(N)SC(O)=C1 | CNCc1cc(O)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.226 | 43.1599 | 0.7553 | 4 | 3 | 20 | 58.28 |
CN1CCCC2=C1C=NS2 | CN1CCCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1NCCC2 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 16.13 |
CCC1=CC(Cl)=CN1N=C | C=Nn1cc(Cl)cc1CC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 156.616 | 43.767 | 2.1676 | 2 | 0 | 19 | 17.29 |
ClC1=CSC2=C1C=NNC2 | Clc1csc2c1C=NNC2 | false | CC1CCC2CCCCC12 | C1=NNCc2sccc21 | 172.64 | 43.7627 | 1.8386 | 3 | 1 | 15 | 24.39 |
NC1=C(C(=O)NS1)[N+]([O-])=O | Nc1s[nH]c(=O)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 161.142 | 36.0065 | -0.0732 | 5 | 2 | 13 | 102.02 |
C=C1CC=NOS(=O)(=O)C1 | C=C1CC=NOS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CC=NOS(=O)(=O)C1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CCCNS(=O)(=O)C1CC1 | CCCNS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
O=C1SC=C2C3OC3CN12 | O=c1scc2n1CC1OC21 | false | CC1CCC2C1CC1CC12 | O=c1scc2n1CC1OC21 | 155.178 | 36.193 | 0.3633 | 4 | 0 | 15 | 34.53 |
O=C1C=C(CS1(=O)=O)C#N | N#CC1=CC(=O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=C1C=CCS1(=O)=O | 157.15 | 32.4898 | -0.60862 | 4 | 0 | 13 | 75 |
C=CC1=C(NSC1=N)C#N | C=Cc1c(C#N)[nH]sc1=N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 151.194 | 39.3304 | 1.07035 | 3 | 2 | 15 | 63.43 |
C=CC1=NC2=C(S1)C=CC2 | C=Cc1nc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | C1=Cc2scnc2C1 | 149.218 | 44.943 | 2.3554 | 2 | 0 | 17 | 12.89 |
CC(C=NN)=CS(N)(=O)=O | CC(C=NN)=CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 163.202 | 39.5436 | -0.8768 | 4 | 2 | 19 | 98.54 |
|
CC12CNC1S(=O)(=O)CC2 | CC12CCS(=O)(=O)C1NC2 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)CCC2CNC21 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
NCC1CC1C1=CSC=C1 | NCC1CC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)cs1 | 153.25 | 44.2214 | 1.8103 | 2 | 1 | 21 | 26.02 |
CN(C=N)C1CCS1(=O)=O | CN(C=N)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 162.214 | 38.7385 | -0.33013 | 3 | 1 | 20 | 61.23 |
CC(C)N1C(=O)SC=C1N | CC(C)n1c(N)csc1=O | false | CC(C)C1C(C)CCC1C | O=c1[nH]ccs1 | 158.226 | 43.3764 | 1.0729 | 4 | 1 | 20 | 48.02 |
CC1=CC2=C(CCCO2)S1 | Cc1cc2c(s1)CCCO2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)CCCO2 | 154.234 | 42.872 | 2.38152 | 2 | 0 | 20 | 9.23 |
NC1=CC(=O)C2=C1SN=C2 | NC1=CC(=O)c2cnsc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2sncc21 | 152.178 | 38.6089 | 0.639 | 4 | 1 | 14 | 55.98 |
CC(=O)C1=C(SN=C1)C#C | C#Cc1sncc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
C=NOC(=O)C1=CSC=C1 | C=NOC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.178 | 39.2835 | 1.5205 | 4 | 0 | 15 | 38.66 |
COS(=O)(=O)C(=CC)C#N | CC=C(C#N)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 |
|
COC1=C(C=NN)C=NS1 | COc1sncc1C=NN | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
ON1CC2=C(C=NS2)N=C1 | ON1C=Nc2cnsc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2cnsc2CN1 | 155.182 | 37.5955 | 1.0077 | 5 | 1 | 15 | 48.72 |
CC1=CC2=CSC(=O)N2N1 | Cc1cc2csc(=O)n2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1scc2cc[nH]n12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
S=C1NOC2=CC=CN2N1 | S=C1NOc2cccn2N1 | false | CC1CCC2CCCC2C1 | S=C1NOc2cccn2N1 | 155.182 | 40.1544 | 0.2135 | 3 | 2 | 15 | 38.22 |
CN1C=NC2=C1NC(=O)S2 | Cn1cnc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2[nH]cnc2s1 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CCC(C)NC1=NN=CS1 | CCC(C)Nc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 157.242 | 43.2847 | 1.7485 | 4 | 1 | 21 | 37.81 |
NCCC1=NS(=O)(=O)C=N1 | NCCC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 161.186 | 38.5182 | -0.8946 | 4 | 1 | 17 | 84.88 |
O=C1NN2C(CS2(=O)=O)=C1 | O=c1cc2n([nH]1)S(=O)(=O)C2 | false | CC1CC2CC(C)(C)C2C1 | O=c1cc2n([nH]1)S(=O)(=O)C2 | 160.154 | 33.0745 | -1.1321 | 4 | 1 | 14 | 71.93 |
N=C1NS(=O)(=O)CC1C#N | N#CC1CS(=O)(=O)NC1=N | false | CCC1CC(C)(C)CC1C | N=C1CCS(=O)(=O)N1 | 159.17 | 33.7522 | -0.96355 | 4 | 2 | 15 | 93.81 |
CC1CN(C=C)C(=S)N1N | C=CN1CC(C)N(N)C1=S | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 157.242 | 44.9894 | 0.2946 | 2 | 1 | 21 | 32.5 |
CN(C)N=CC1=CC=NS1 | CN(C)N=Cc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.226 | 43.395 | 1.0386 | 4 | 0 | 19 | 28.49 |
ClC1=CN2CCC2=NC1=O | O=c1nc2n(cc1Cl)CC2 | false | CC1CC2CCC2CC1C | O=c1ccn2c(n1)CC2 | 156.572 | 37.211 | 0.4528 | 3 | 0 | 15 | 34.89 |
NC1=NC(=C(N)S1)[N+]([O-])=O | Nc1nc([N+](=O)[O-])c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 160.158 | 37.5932 | 0.2157 | 6 | 2 | 14 | 108.07 |
NNS(=O)(=O)C(O)CC=C | C=CCC(O)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 166.202 | 37.0637 | -1.326 | 4 | 3 | 20 | 92.42 |
|
CC(=C)C(N)C1=CSN=C1 | C=C(C)C(N)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
CC12OCCC1OS2(=O)=O | CC12OCCC1OS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)OC2CCOC21 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
ON=CC(=C)C1=CC=CS1 | C=C(C=NO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 153.206 | 43.6315 | 2.2213 | 3 | 1 | 17 | 32.59 |
OS(=O)(=O)C1CC1C1CC1 | O=S(=O)(O)C1CC1C1CC1 | false | CC(C)(C)C1CC1C1CC1 | C1CC1C1CC1 | 162.21 | 36.1676 | 0.6727 | 2 | 1 | 20 | 54.37 |
C#CC1=C2C=COC2=NS1 | C#Cc1snc2occc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC(C)C1=CN(C)C(=N)S1 | CC(C)c1cn(C)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ccs1 | 156.254 | 43.2337 | 1.68947 | 3 | 1 | 22 | 28.78 |
CNC1=CSC(=C1)C(C)C | CNc1csc(C(C)C)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.266 | 47.9547 | 2.9132 | 2 | 1 | 23 | 12.03 |
ON(CC1=CSC=C1)C=O | O=CN(O)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.194 | 37.7125 | 1.0957 | 3 | 1 | 17 | 40.54 |
O=S1(=O)CC(C=NN1)C#C | C#CC1C=NNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=NN1 | 158.182 | 37.7375 | -0.8454 | 3 | 1 | 16 | 58.53 |
CN(C(C)=O)C1=NC=CS1 | CC(=O)N(C)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 156.21 | 41.198 | 1.1258 | 3 | 0 | 18 | 33.2 |
O=S1(=O)N=CC2=NC=CN12 | O=S1(=O)N=Cc2nccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cc2nccn21 | 157.154 | 34.1388 | -0.5915 | 4 | 0 | 13 | 64.32 |
CC(OCC#N)S(C)(=O)=O | CC(OCC#N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.198 | 35.8708 | -0.08282 | 4 | 0 | 19 | 67.16 |
|
NC1CCNC2=C1SN=C2 | NC1CCNc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1NCCC2 | 155.226 | 42.1491 | 0.9585 | 4 | 2 | 19 | 50.94 |
CCCC1=CSC(O)=C1N | CCCc1csc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.3912 | 1.9884 | 3 | 2 | 21 | 46.25 |
CCCCOC1=CN=NS1 | CCCCOc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 158.226 | 40.312 | 1.717 | 4 | 0 | 20 | 35.01 |
CC(C)=C(C)C1=NSC=C1 | CC(C)=C(C)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
O=CC1COC2=CSC=C12 | O=CC1COc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 154.19 | 38.619 | 1.423 | 3 | 0 | 16 | 26.3 |
N=C1C=CSN1N=CC#N | N#CC=Nn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 152.182 | 37.6667 | 0.38655 | 5 | 1 | 14 | 64.93 |
C=CC1CN(N=C)S1(=O)=O | C=CC1CN(N=C)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 160.198 | 39.1598 | -0.198 | 3 | 0 | 18 | 49.74 |
OC1=CSC(=N1)C1COC1 | Oc1csc(C2COC2)n1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2COC2)n1 | 157.194 | 37.3388 | 0.9625 | 4 | 1 | 17 | 42.35 |
S=C1NCC2CC2CON1 | S=C1NCC2CC2CON1 | true | CC1CCCC2CC2CC1 | S=C1NCC2CC2CON1 | 158.226 | 41.2854 | 0.0318 | 2 | 2 | 20 | 33.29 |
CC1CC1NC1=NSC=C1 | CC1CC1Nc1ccsn1 | false | CC1CC1CC1CCCC1 | c1cc(NC2CC2)ns1 | 154.238 | 43.3057 | 1.9634 | 3 | 1 | 20 | 24.92 |
NC(=N)N1C=C(Cl)C(Cl)=C1 | N=C(N)n1cc(Cl)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 178.022 | 41.7641 | 1.53647 | 2 | 2 | 15 | 54.8 |
CC1=C(C)C(CC#C)=NS1 | C#CCc1nsc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 151.234 | 44.125 | 1.93564 | 2 | 0 | 19 | 12.89 |
OC1=CC2=C(CNC=N2)S1 | Oc1cc2c(s1)CNC=N2 | false | CC1CC2CCCCC2C1 | C1=Nc2ccsc2CN1 | 154.194 | 40.9755 | 1.2167 | 4 | 2 | 16 | 44.62 |
CC(C#C)N1SC(=O)C=N1 | C#CC(C)n1ncc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cn[nH]s1 | 154.194 | 39.918 | 0.499 | 4 | 0 | 16 | 34.89 |
CC(=O)C1=C(N)C(C)=NS1 | CC(=O)c1snc(C)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 156.21 | 41.2679 | 1.23632 | 4 | 1 | 18 | 55.98 |
CNS(=O)(=O)C1(C)CCN1 | CNS(=O)(=O)C1(C)CCN1 | true | CCC(C)(C)C1(C)CCC1 | C1CNC1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
COCC#CC1=NC=CS1 | COCC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.868 | 1.141 | 3 | 0 | 17 | 22.12 |
CC1C(C)=CCNS1(=O)=O | CC1=CCNS(=O)(=O)C1C | false | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CCCN(C)C1=CN=CS1 | CCCN(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.254 | 45.675 | 1.9893 | 3 | 0 | 22 | 16.13 |
CC=CN(C=C)C(=S)NN | C=CN(C=CC)C(=S)NN | false | CCCC(CC)C(C)CC | 157.242 | 46.7711 | 0.7137 | 2 | 2 | 21 | 41.29 |
|
C=C(CC1=NC=NS1)C#N | C=C(C#N)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 151.194 | 38.366 | 1.16038 | 4 | 0 | 15 | 49.57 |
OC1C2CCC(C2)S1(=O)=O | O=S1(=O)C2CCC(C2)C1O | false | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2CCC1C2 | 162.21 | 36.0556 | -0.0981 | 3 | 1 | 20 | 54.37 |
CN1C(CS1(=O)=O)C1CN1 | CN1C(C2CN2)CS1(=O)=O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CN2)N1 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 59.32 |
CC=C1OCS(=O)(=O)C1C | CC=C1OCS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | C=C1CS(=O)(=O)CO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1=NC(ONC=N)=CS1 | Cc1nc(ONC=N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 39.3984 | 0.94199 | 4 | 2 | 17 | 58 |
CC=NOCC1=NC=NS1 | CC=NOCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 38.864 | 1.0604 | 5 | 0 | 17 | 47.37 |
C=C(C#N)N1SC=NC1=N | C=C(C#N)n1scnc1=N | false | CCC(C)C1CCCC1C | N=c1ncs[nH]1 | 152.182 | 36.9017 | 0.41835 | 5 | 1 | 14 | 65.46 |
CCC(C)(O)C1=NSC=N1 | CCC(C)(O)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 158.226 | 39.7708 | 1.1556 | 4 | 1 | 20 | 46.01 |
CC1CS(=O)(=O)C=CC1O | CC1CS(=O)(=O)C=CC1O | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCC1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
CC#CC#CCS(N)(=O)=O | CC#CC#CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 157.194 | 39.2002 | -0.6984 | 2 | 1 | 17 | 60.16 |
|
CS(=O)(=O)CC=CCC#N | CS(=O)(=O)CC=CCC#N | true | CCCCCCC(C)(C)C | 159.21 | 39.0808 | 0.50088 | 3 | 0 | 19 | 57.93 |
|
CCCN1C=NCS1(=O)=O | CCCN1C=NCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
ClC1=CN=NN=C1C1CO1 | Clc1cnnnc1C1CO1 | false | CC1CCCCC1C1CC1 | c1cc(C2CO2)nnn1 | 157.56 | 33.53 | 0.5963 | 4 | 0 | 14 | 51.2 |
CC1=CC(=O)N(CC#C)S1 | C#CCn1sc(C)cc1=O | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 153.206 | 42.149 | 0.85142 | 3 | 0 | 17 | 22 |
CCC1=NC2=C(OC=N2)S1 | CCc1nc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2o1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
COCC#CCS(N)(=O)=O | COCC#CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.198 | 37.6262 | -1.0753 | 3 | 1 | 19 | 69.39 |
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