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=C1NCCC2=CSC=C12 | O=C1NCCc2cscc21 | false | CC1CCCC2CCCC12 | O=C1NCCc2cscc21 | 153.206 | 40.3562 | 1.034 | 2 | 1 | 17 | 29.1 |
CN(C(N)=S)C(=O)C(C)=C | C=C(C)C(=O)N(C)C(N)=S | false | CC(C)C(C)C(C)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 |
|
C=CCC1=C(C=O)C=NS1 | C=CCc1sncc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 41.4025 | 1.6841 | 3 | 0 | 17 | 29.96 |
NC1CCCNC(=S)NC1 | NC1CCCNC(=S)NC1 | true | CC1CCCCC(C)CC1 | S=C1NCCCCCN1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
ON1C(=N)CS(=O)(=O)C1=C | C=C1N(O)C(=N)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1NC(=N)CS1(=O)=O | 162.17 | 34.279 | -0.44553 | 4 | 2 | 16 | 81.46 |
OC1C(=C)C2CN2S1(=O)=O | C=C1C2CN2S(=O)(=O)C1O | false | CC1C2CC2C(C)(C)C1C | C=C1CS(=O)(=O)N2CC12 | 161.182 | 34.5606 | -1.1114 | 3 | 1 | 17 | 57.38 |
OCC1CC(O)CS1(=O)=O | O=S1(=O)CC(O)CC1CO | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCCC1 | 166.198 | 35.2844 | -1.4733 | 4 | 2 | 20 | 74.6 |
NN=C(CC#C)S(N)(=O)=O | C#CCC(=NN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.186 | 38.1796 | -1.4296 | 4 | 2 | 17 | 98.54 |
|
CC(C)S(=O)(=O)C(=O)CO | CC(C)S(=O)(=O)C(=O)CO | true | CCC(C)C(C)(C)C(C)C | 166.198 | 36.1486 | -0.6715 | 4 | 1 | 20 | 71.44 |
|
CC1=C2CC(N)CC2=NS1 | Cc1snc2c1CC(N)C2 | false | CC1CC2CCC(C)C2C1 | c1snc2c1CCC2 | 154.238 | 42.2344 | 0.87742 | 3 | 1 | 20 | 38.91 |
O=S1(=O)ON=C2C=CCC12 | O=S1(=O)ON=C2C=CCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)ON=C2C=CCC21 | 159.166 | 34.9848 | 0.0309 | 4 | 0 | 15 | 55.73 |
CNS(=O)(=O)NC(=C)CO | C=C(CO)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 166.202 | 37.341 | -1.4538 | 3 | 3 | 20 | 78.43 |
|
CCC1NCC2=C1C=NS2 | CCC1NCc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 154.238 | 41.9857 | 1.6974 | 3 | 1 | 20 | 24.92 |
CC1=CCC(C=C)S1(=O)=O | C=CC1CC=C(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCC1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
CNCCC1=C(N)C=CS1 | CNCCc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 156.254 | 46.3621 | 1.0922 | 3 | 2 | 22 | 38.05 |
CC1=NSC2=C1N(N)C=C2 | Cc1nsc2ccn(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2sncc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CN1N=CCC=CS1(=O)=O | CN1N=CCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCC=NN1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
O=S1(=O)NC=CCN2CC12 | O=S1(=O)NC=CCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NC=CCN2CC21 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
ClC1=CC=NC2=C1C=CC2 | Clc1ccnc2c1C=CC2 | false | CC1CCCC2CCCC12 | C1=Cc2cccnc2C1 | 151.596 | 41.985 | 2.3043 | 1 | 0 | 16 | 12.89 |
CC#CCN=C1NSC=N1 | CC#CCN=c1ncs[nH]1 | false | CCCCCC1CCCC1 | N=c1ncs[nH]1 | 153.21 | 40.3447 | 0.3952 | 3 | 1 | 17 | 41.04 |
CC1CCN(O1)C(=S)NN | CC1CCN(C(=S)NN)O1 | false | CCC(C)C1CCC(C)C1 | C1CNOC1 | 161.23 | 41.7911 | -0.2396 | 3 | 2 | 21 | 50.52 |
C1CC1ON=C1OC=CS1 | c1csc(=NOC2CC2)o1 | false | C1CCC(CCC2CC2)C1 | c1csc(=NOC2CC2)o1 | 157.194 | 36.255 | 1.3358 | 4 | 0 | 17 | 34.73 |
O=S1(=O)C2COC1COC2 | O=S1(=O)C2COCC1OC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2COCC1OC2 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 52.6 |
CNC(=S)NC(=C)C(C)C | C=C(NC(=S)NC)C(C)C | false | CCC(C)CC(C)C(C)C | 158.27 | 48.7714 | 1.25 | 1 | 2 | 24 | 24.06 |
|
ClC1=CN(CCC#N)C=C1 | N#CCCn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 154.6 | 39.672 | 2.05518 | 2 | 0 | 17 | 28.72 |
CC1C=CN(C=N1)C(N)=S | CC1C=CN(C(N)=S)C=N1 | false | CC1CCC(C(C)C)CC1 | C1=CNC=NC1 | 155.226 | 45.7184 | 0.4761 | 2 | 1 | 19 | 41.62 |
S=C1NC=CC2CCN2N1 | S=C1NC=CC2CCN2N1 | true | CC1CCCC2CCC2C1 | S=C1NC=CC2CCN2N1 | 155.226 | 43.1204 | -0.0329 | 2 | 2 | 19 | 27.3 |
NC12CC1C=NOS2(=O)=O | NC12CC1C=NOS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)ON=CC2CC21 | 162.17 | 33.5222 | -0.9929 | 5 | 1 | 16 | 81.75 |
CNCCC1=CC=C(N)S1 | CNCCc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.3621 | 1.0922 | 3 | 2 | 22 | 38.05 |
CC=CC1C=CCS1(=O)=O | CC=CC1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
C=CCC1=NC=C(S1)C=O | C=CCc1ncc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.4025 | 1.6841 | 3 | 0 | 17 | 29.96 |
CN(C=O)C1=NSN=C1C | Cc1nsnc1N(C)C=O | false | CCC(C)C1CCCC1C | c1cnsn1 | 157.198 | 39.113 | 0.43912 | 4 | 0 | 17 | 46.09 |
OCC1=NSC=C1NC=N | N=CNc1csnc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 40.4432 | 0.65437 | 4 | 3 | 17 | 69 |
CC1=C(N)SC(C=C)=C1Cl | C=Cc1sc(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 173.668 | 48.5694 | 2.93512 | 2 | 1 | 18 | 26.02 |
OCC1NCC2=NSC=C12 | OCC1NCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 45.15 |
CC1C(=O)N(C)CS1(=O)=O | CC1C(=O)N(C)CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | O=C1CS(=O)(=O)CN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
CNCC1=C(C=O)N=CS1 | CNCc1scnc1C=O | false | CCCC1CCCC1CC | c1cscn1 | 156.21 | 40.2652 | 0.675 | 4 | 1 | 18 | 41.99 |
C#CC1=CN2C=CSC2=N1 | C#Cc1cn2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2ccsc2n1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
NS(=O)(=O)C=NOCC=C | C=CCON=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 164.186 | 37.7482 | -0.5792 | 4 | 1 | 18 | 81.75 |
|
OC1CNCC2=C1C=NS2 | OC1CNCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCNC2 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 45.15 |
CCS(=O)(=O)C#CCC#N | CCS(=O)(=O)C#CCC#N | true | CCCCCC(C)(C)CC | 157.194 | 37.4668 | 0.29568 | 3 | 0 | 17 | 57.93 |
|
OC(C=C)S(=O)(=O)C1CC1 | C=CC(O)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
COCC1=NSC(C)=C1N | COCc1nsc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 41.9764 | 1.18012 | 4 | 1 | 20 | 48.14 |
CC(N)=CS(=O)(=O)C=NO | CC(N)=CS(=O)(=O)C=NO | true | CCCC(C)(C)CC(C)C | 164.186 | 37.1427 | -0.3613 | 5 | 2 | 18 | 92.75 |
|
CC1C=CC2=C1C(Cl)=CS2 | CC1C=Cc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2sccc2C1 | 170.664 | 46.778 | 3.5318 | 1 | 0 | 17 | 0 |
C1NN=CC1C1=CN=CS1 | C1=NNCC1c1cncs1 | false | C1CCC(C2CCCC2)C1 | C1=NNCC1c1cncs1 | 153.21 | 41.3497 | 0.8157 | 4 | 1 | 17 | 37.28 |
N=CNNCS(=O)(=O)C#C | C#CS(=O)(=O)CNNC=N | false | CCCCCC(C)(C)CC | 161.186 | 37.6749 | -1.34933 | 4 | 3 | 17 | 82.05 |
|
CCN(N1CC1)S(C)(=O)=O | CCN(N1CC1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 164.23 | 38.7968 | -0.5015 | 3 | 0 | 22 | 40.39 |
CN=CNCC1=CN=CS1 | CN=CNCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 43.3697 | 0.8908 | 3 | 1 | 19 | 37.28 |
O=S1(=O)CC(O1)C=CC#C | C#CC=CC1CS(=O)(=O)O1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
CC(C=O)C1CCS1(=O)=O | CC(C=O)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
CC1=CC=CC(C#C)=C1Cl | C#Cc1cccc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 150.608 | 44.124 | 2.62972 | 0 | 0 | 17 | 0 |
OC1=CC(Cl)=CC(C=O)=N1 | O=Cc1cc(Cl)cc(O)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 157.556 | 36.2993 | 1.2531 | 3 | 1 | 14 | 50.19 |
CC1C2CNC(=S)N(C)N12 | CC1C2CNC(=S)N(C)N12 | true | CC1CCC2C(C)C2C1C | S=C1NCC2CN2N1 | 157.242 | 43.4527 | -0.206 | 2 | 1 | 21 | 18.28 |
O=C1SC2=C(S1)N1CC1C2 | O=c1sc2c(s1)N1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1sc2c(s1)N1CC1C2 | 171.246 | 43.304 | 0.9145 | 4 | 0 | 15 | 20.08 |
CC1=CSN=C1CC1CN1 | Cc1csnc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)ns1 | 154.238 | 42.3457 | 0.96582 | 3 | 1 | 20 | 34.83 |
CCC(CS(C)(=O)=O)=NO | CCC(CS(C)(=O)=O)=NO | true | CCC(CC)CC(C)(C)C | 165.214 | 39.2233 | 0.2712 | 4 | 1 | 21 | 66.73 |
|
CCNC1=NC=C(S1)C#C | C#Cc1cnc(NCC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
CCC1OS(=O)(=O)CC1=O | CCC1OS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1COS(=O)(=O)C1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
C=CN1C=C2SC=NC2=C1 | C=Cn1cc2ncsc2c1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]cc2s1 | 150.206 | 43.997 | 2.1983 | 3 | 0 | 16 | 17.82 |
NC1CC2=C(C1)SC(=O)O2 | NC1Cc2oc(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2c(s1)CCC2 | 157.194 | 38.2384 | 0.1272 | 4 | 1 | 17 | 56.23 |
CN1CS(=O)(=O)CC1C=O | CN1CS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCNC1 | 163.198 | 36.2688 | -1.1284 | 4 | 0 | 19 | 54.45 |
CN(C)C1C=CNS1(=O)=O | CN(C)C1C=CNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.6705 | -0.6792 | 3 | 1 | 20 | 49.41 |
CC1=C(CN)C(=CS1)C#C | C#Cc1csc(C)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 44.8824 | 1.49652 | 2 | 1 | 19 | 26.02 |
CC1C(N)C(=N)NS1(=O)=O | CC1C(N)C(=N)NS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)N1 | 163.202 | 37.2196 | -1.38753 | 4 | 3 | 19 | 96.04 |
NC1=CC(Cl)=C2CCC2=C1 | Nc1cc(Cl)c2c(c1)CC2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CC2 | 153.612 | 43.2724 | 2.0208 | 1 | 1 | 18 | 26.02 |
C=C1CC2=C(C1)SC(=N)N2 | C=C1Cc2[nH]c(=N)sc2C1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2[nH]c(=N)sc2C1 | 152.222 | 41.0724 | 1.21047 | 2 | 2 | 18 | 39.64 |
O=S1(=O)CCNC11CNC1 | O=S1(=O)CCNC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)CCNC12CNC2 | 162.214 | 37.3902 | -1.6961 | 4 | 2 | 20 | 58.2 |
CC1=COS(=O)(=O)C1CO | CC1=COS(=O)(=O)C1CO | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC1=CC2CNC2S1(=O)=O | CC1=CC2CNC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)C=CC2CNC21 | 159.21 | 37.9575 | -0.1359 | 3 | 1 | 19 | 46.17 |
CN1C=NCC2=C1N=CS2 | CN1C=NCc2scnc21 | false | CC1CCCC2CCCC12 | C1=NCc2scnc2N1 | 153.21 | 42.713 | 1.1212 | 4 | 0 | 17 | 28.49 |
O=S1(=O)OCC1CC1CN1 | O=S1(=O)OCC1CC1CN1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)OCC1CC1CN1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
CCN1CC(CN)S1(=O)=O | CCN1CC(CN)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.4 |
C1NC(C=C1)C1=CN=CS1 | C1=CC(c2cncs2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cncs2)NC1 | 152.222 | 41.9977 | 1.3436 | 3 | 1 | 18 | 24.92 |
C=C1OC2=C(SN=N2)C1=C | C=c1oc2nnsc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2nnsc2c1=C | 152.178 | 39.975 | 0.1049 | 4 | 0 | 14 | 38.92 |
C=C(C#N)S(=O)(=O)NC=N | C=C(C#N)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)CC | 159.17 | 35.5922 | -0.44985 | 4 | 2 | 15 | 93.81 |
|
CC1=C2SC=CC2=C(O)S1 | Cc1sc(O)c2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
CC=CCN(N)C(=S)NO | CC=CCN(N)C(=S)NO | true | CCCCC(C)C(C)CC | 161.23 | 43.2276 | 0.0019 | 3 | 3 | 21 | 61.52 |
|
CC#CCC1=NSC=C1C | CC#CCc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 151.234 | 44.005 | 2.01732 | 2 | 0 | 19 | 12.89 |
O=C1SNC=C1CC1CN1 | O=c1s[nH]cc1CC1CN1 | false | CC1CCCC1CC1CC1 | O=c1s[nH]cc1CC1CN1 | 156.21 | 40.4344 | -0.0493 | 3 | 2 | 18 | 54.8 |
O=COC=CC1=CSC=C1 | O=COC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.19 | 40.502 | 1.8918 | 3 | 0 | 16 | 26.3 |
CC1=C2SC=C(N)N2C=C1 | Cc1ccn2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
C=CN1CCONS1(=O)=O | C=CN1CCONS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCCON1 | 164.186 | 34.9105 | -0.7885 | 3 | 1 | 18 | 58.64 |
C=CC1COC2=NSN=C12 | C=CC1COc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2O1 | 154.194 | 38.342 | 1.2001 | 4 | 0 | 16 | 35.01 |
CC(C)C1=NN(C)SC1=O | CC(C)c1nn(C)sc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1cn[nH]s1 | 158.226 | 41.444 | 0.9652 | 4 | 0 | 20 | 34.89 |
CC#CC1=CCS(=O)(=O)O1 | CC#CC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 158.178 | 36.4048 | 0.2536 | 3 | 0 | 16 | 43.37 |
CC1(COCS1(=O)=O)C=O | CC1(C=O)COCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
C=C1CCCC2=NSC=C12 | C=C1CCCc2nscc21 | false | CC1CCCC2CCCC12 | C=C1CCCc2nscc21 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
CC1=C(N)C(CN)=C(O)S1 | Cc1sc(O)c(CN)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 43.0246 | 0.80302 | 4 | 3 | 20 | 72.27 |
O=CC1CC2CC2S1(=O)=O | O=CC1CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2CC21 | 160.194 | 35.2838 | -0.2391 | 3 | 0 | 18 | 51.21 |
OC1=C(SN=C1C=C)C#C | C#Cc1snc(C=C)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 151.19 | 41.8048 | 1.473 | 3 | 1 | 15 | 33.12 |
CN=C1SN(CCO)C=N1 | CN=c1ncn(CCO)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 159.214 | 38.6768 | -0.5326 | 5 | 1 | 19 | 50.41 |
CN1C=C(Cl)C=C(O)C1=O | Cn1cc(Cl)cc(O)c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 159.572 | 38.3578 | 0.7443 | 3 | 1 | 16 | 42.23 |
NC(C=C)C1=C(Cl)C=CN1 | C=CC(N)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 156.616 | 42.9281 | 1.8539 | 1 | 2 | 19 | 41.81 |
C=CC1=NC2=CNSC2=N1 | C=Cc1nc2c[nH]sc-2n1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]sc-2n1 | 151.194 | 40.9727 | 1.614 | 3 | 1 | 15 | 41.57 |
CC1CN(N=C)S(=O)(=O)O1 | C=NN1CC(C)OS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)NCCO1 | 164.186 | 35.7218 | -0.4325 | 4 | 0 | 18 | 58.97 |
CNC(C)S(=O)(=O)C(C)O | CNC(C)S(=O)(=O)C(C)O | true | CCC(C)C(C)(C)C(C)C | 167.23 | 39.1223 | -0.6951 | 4 | 2 | 23 | 66.4 |
|
CC1CNS(=O)(=O)CC1=O | CC1CNS(=O)(=O)CC1=O | true | CC1CCC(C)(C)CC1C | O=C1CCNS(=O)(=O)C1 | 163.198 | 35.9605 | -0.8754 | 3 | 1 | 19 | 63.24 |
COC1=CCC(=C)S1(=O)=O | C=C1CC=C(OC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CC=CS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CCCC1=C(SC=C1)C#N | CCCc1ccsc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 151.234 | 43.029 | 2.57228 | 2 | 0 | 19 | 23.79 |
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