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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CCN1N=CS2(=O)=O | CC12CCN1N=CS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)C=NN2CCC21 | 160.198 | 37.1398 | -0.22 | 4 | 0 | 18 | 49.74 |
ON1C=C(Cl)C2=C1COC2 | On1cc(Cl)c2c1COC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)COC2 | 159.572 | 35.1195 | 1.409 | 3 | 1 | 16 | 34.39 |
CC(=O)C(=C)C1=CC=CS1 | C=C(C(C)=O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 152.218 | 44.034 | 2.3503 | 2 | 0 | 18 | 17.07 |
CC1CN2SN=CC2=NO1 | CC1CN2SN=CC2=NO1 | true | CC1CCC2CCCC2C1 | C1=NSN2CCON=C12 | 157.198 | 40.771 | 0.6682 | 5 | 0 | 17 | 37.19 |
CC(C)CCC1=CC=CS1 | CC(C)CCc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 154.278 | 47.478 | 3.3367 | 1 | 0 | 24 | 0 |
CCC1=C(C)SC(N)=C1O | CCc1c(C)sc(N)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 44.5112 | 1.90672 | 3 | 2 | 21 | 46.25 |
CCN(C)C1=CC(O)=CS1 | CCN(C)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 44.9278 | 1.9098 | 3 | 1 | 21 | 23.47 |
O=S1(=O)NN=C2CC=CC12 | O=S1(=O)NN=C2CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2CC=CC21 | 158.182 | 37.0355 | -0.3961 | 3 | 1 | 16 | 58.53 |
C=CN1OCCNNC1=S | C=CN1OCCNNC1=S | true | CCC1CCCCCC1C | S=C1NNCCON1 | 159.214 | 41.7244 | -0.2438 | 3 | 2 | 19 | 36.53 |
NC(=CS(O)(=O)=O)C1CC1 | NC(=CS(=O)(=O)O)C1CC1 | false | CC(CC(C)(C)C)C1CC1 | C1CC1 | 163.198 | 36.543 | 0.0843 | 3 | 2 | 19 | 80.39 |
CC(=C)C(CO)S(C)(=O)=O | C=C(C)C(CO)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 |
|
CNC(=S)NCC1CCO1 | CNC(=S)NCC1CCO1 | true | CCC(C)CCC1CCC1 | C1COC1 | 160.242 | 44.0174 | -0.1308 | 2 | 2 | 22 | 33.29 |
CC1=CC2=C(N1)N=C(C)S2 | Cc1cc2sc(C)nc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1cc2scnc2[nH]1 | 152.222 | 43.4447 | 2.24124 | 2 | 1 | 18 | 28.68 |
ClC1=C(CC2CN2)SC=C1 | Clc1ccsc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1csc(CC2CN2)c1 | 173.668 | 44.8237 | 1.9158 | 2 | 1 | 18 | 21.94 |
CC1(O)COC2=C1SC=C2 | CC1(O)COc2ccsc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)CCO2 | 156.206 | 39.3848 | 1.348 | 3 | 1 | 18 | 29.46 |
ClC1=C(NC(C=C)=C1)C#C | C#Cc1[nH]c(C=C)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 151.596 | 43.8287 | 2.2924 | 0 | 1 | 16 | 15.79 |
O=S1(=O)COC2=CCCN12 | O=S1(=O)COC2=CCCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2=CCCN21 | 161.182 | 34.2778 | -0.149 | 3 | 0 | 17 | 46.61 |
OC=CC1=CSN=C1C#N | N#Cc1nscc1C=CO | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 38.4918 | 1.54348 | 4 | 1 | 14 | 56.91 |
O=S1(=O)NC=C2OC=CC12 | O=S1(=O)NC=C2OC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2OC=CC21 | 159.166 | 34.1515 | -0.3267 | 3 | 1 | 15 | 55.4 |
CN1SC=C(CC#C)C1=O | C#CCc1csn(C)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 153.206 | 42.097 | 0.6225 | 3 | 0 | 17 | 22 |
CC1CC2=C(O)SC(N)=C12 | CC1Cc2c(O)sc(N)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 155.222 | 42.5152 | 1.6955 | 3 | 2 | 19 | 46.25 |
O=S1(=O)CC2=CCCC2O1 | O=S1(=O)CC2=CCCC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=CCCC2O1 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
CC(CC1=CN=CS1)C=O | CC(C=O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 41.046 | 1.5206 | 3 | 0 | 19 | 29.96 |
CN1SC(=O)C(CC=C)=C1 | C=CCc1cn(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 155.222 | 43.461 | 1.1753 | 3 | 0 | 19 | 22 |
CS(=O)(=O)C1C2CC1NC2 | CS(=O)(=O)C1C2CNC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1NC2CC1C2 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
CC1CNC1C1=NN=CS1 | CC1CNC1c1nncs1 | false | CC1CCC1C1CCCC1 | c1nnc(C2CCN2)s1 | 155.226 | 39.8167 | 0.8185 | 4 | 1 | 19 | 37.81 |
CCC=CC1=C(N)C=CS1 | CCC=Cc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
CC1=C(N=NS1)C(C)(C)O | Cc1snnc1C(C)(C)O | false | CC1CCCC1C(C)(C)C | c1csnn1 | 158.226 | 39.8908 | 1.07392 | 4 | 1 | 20 | 46.01 |
CC1CN1C(=O)S(N)(=O)=O | CC1CN1C(=O)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CN1 | 164.186 | 34.6712 | -0.901 | 3 | 1 | 18 | 80.24 |
CN1C=CSC1=NCC=C | C=CCN=c1sccn1C | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 154.238 | 43.917 | 1.1733 | 3 | 0 | 20 | 17.29 |
OC1=CN=CC2=C1SN=C2 | Oc1cncc2cnsc12 | false | CC1CCCC2CCCC12 | c1cc2sncc2cn1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
CNC1CC2NC1S2(=O)=O | CNC1CC2NC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 162.214 | 37.0962 | -1.3517 | 4 | 2 | 20 | 58.2 |
CC(C)C1=NSC(C=C)=N1 | C=Cc1nc(C(C)C)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 154.238 | 44.089 | 2.3045 | 3 | 0 | 20 | 25.78 |
NCCC1=NN=C(S1)C=C | C=Cc1nnc(CCN)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 155.226 | 42.7584 | 0.6823 | 4 | 1 | 19 | 51.8 |
CNS(=O)(=O)N=CN(C)C | CNS(=O)(=O)N=CN(C)C | true | CCC(C)(C)CCC(C)C | 165.218 | 40.1585 | -0.9595 | 2 | 1 | 21 | 61.77 |
|
CCC(=C)C1=CN=C(N)S1 | C=C(CC)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CCC(=C)CC1=CSC=N1 | C=C(CC)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
COC1=COCS(=O)(=O)C1 | COC1=COCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=COC1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
NC1C(CC=C)OS1(=O)=O | C=CCC1OS(=O)(=O)C1N | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
O=C1NC(NC2CC2)=NS1 | O=c1[nH]c(NC2CC2)ns1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(NC2CC2)ns1 | 157.198 | 39.3794 | 0.4057 | 4 | 2 | 17 | 57.78 |
CC(C)(CS(C)(=O)=O)C#C | C#CC(C)(C)CS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 160.238 | 42.3248 | 0.6904 | 2 | 0 | 22 | 34.14 |
|
CN1CCOS(=O)(=O)CC1 | CN1CCOS(=O)(=O)CC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNCCO1 | 165.214 | 37.2358 | -0.7218 | 4 | 0 | 21 | 46.61 |
C=C1CC2=C(O1)SC(=N)N2 | C=C1Cc2[nH]c(=N)sc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2[nH]c(=N)sc2O1 | 154.194 | 37.9964 | 1.00427 | 3 | 2 | 16 | 48.87 |
CC(C#C)C1=NOC=C1Cl | C#CC(C)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 155.584 | 38.761 | 2.0647 | 2 | 0 | 16 | 26.03 |
CC(C)S(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)C(C)C | false | CCCCC(C)(C)C(C)C | 158.222 | 42.0288 | 0.9565 | 2 | 0 | 20 | 34.14 |
|
ON1C(=N)SC=C1C1CC1 | N=c1scc(C2CC2)n1O | false | CC1CCC(C2CC2)C1C | N=c1[nH]c(C2CC2)cs1 | 156.21 | 37.3232 | 1.14377 | 4 | 2 | 18 | 49.01 |
NCC(N)C1=NSC=C1O | NCC(N)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 159.214 | 39.7616 | -0.1928 | 5 | 3 | 19 | 85.16 |
CNCC1=C(C=C)N=CS1 | C=Cc1ncsc1CNC | false | CCCC1CCCC1CC | c1cscn1 | 154.238 | 44.9687 | 1.5055 | 3 | 1 | 20 | 24.92 |
C=C1C2(CN2)CCS1(=O)=O | C=C1C2(CCS1(=O)=O)CN2 | false | CC1C(C)(C)CCC12CC2 | C=C1C2(CCS1(=O)=O)CN2 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 56.08 |
CC1=CCC2CS(=O)(=O)C12 | CC1=CCC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2CC=CC21 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
OS(=O)(=O)C1=CC(=C)OC1 | C=C1C=C(S(=O)(=O)O)CO1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=CCO1 | 162.166 | 34.7236 | 0.302 | 3 | 1 | 16 | 63.6 |
CNCC1=CSC(C=C)=N1 | C=Cc1nc(CNC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 44.9687 | 1.5055 | 3 | 1 | 20 | 24.92 |
CC(O)C1=CCS(=O)(=O)C1 | CC(O)C1=CCS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
CC1C2CC(C2O)S1(=O)=O | CC1C2CC(C2O)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | O=S1(=O)CC2CC1C2 | 162.21 | 36.2836 | -0.4473 | 3 | 1 | 20 | 54.37 |
C1OC=COC2=C1SN=C2 | C1=COc2cnsc2CO1 | false | C1CCC2CCCC2CC1 | C1=COc2cnsc2CO1 | 155.178 | 36.671 | 1.5233 | 4 | 0 | 15 | 31.35 |
CCCCC(=C)S(N)(=O)=O | C=C(CCCC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.242 | 41.7722 | 0.9788 | 2 | 1 | 23 | 60.16 |
|
O=S1(=O)NOC2(CC2)C=C1 | O=S1(=O)C=CC2(CC2)ON1 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)C=CC2(CC2)ON1 | 161.182 | 34.2455 | -0.1027 | 3 | 1 | 17 | 55.4 |
CCOCC1COS1(=O)=O | CCOCC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC1CCOC2=CSC=C12 | CC1CCOc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1CCCO2 | 154.234 | 42.846 | 2.6341 | 2 | 0 | 20 | 9.23 |
COC1(C)CC2=CSC=C12 | COC1(C)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 154.234 | 42.384 | 2.1658 | 2 | 0 | 20 | 9.23 |
CC(NC1=NSC=N1)C#N | CC(C#N)Nc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.198 | 38.6067 | 0.86208 | 5 | 1 | 16 | 61.6 |
CC1=C(SC(C=C)=C1)C=C | C=Cc1cc(C)c(C=C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.246 | 49.238 | 3.34252 | 1 | 0 | 20 | 0 |
NC1=CSC2=C1C(N)=CS2 | Nc1csc2scc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2s1 | 170.262 | 48.5268 | 2.1272 | 4 | 2 | 16 | 52.04 |
COC1=NC2=C(S1)C=CS2 | COc1nc2sccc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
CC=NN=COS(C)(=O)=O | CC=NN=COS(C)(=O)=O | true | CCCCCCC(C)(C)C | 164.186 | 38.5868 | -0.0034 | 5 | 0 | 18 | 68.09 |
|
CC1=C(C=CN1)S(O)(=O)=O | Cc1[nH]ccc1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 161.182 | 35.3443 | 0.56982 | 2 | 2 | 17 | 70.16 |
CNC(=S)NC(C)C=CC | CC=CC(C)NC(=S)NC | false | CCCC(C)CC(C)CC | 158.27 | 49.0694 | 1.0449 | 1 | 2 | 24 | 24.06 |
|
CN=C(CC#N)NC(N)=S | CN=C(CC#N)NC(N)=S | true | CCCC(CC)CC(C)C | 156.214 | 43.5101 | -0.23842 | 3 | 2 | 18 | 74.2 |
|
OC1CC2=C(C=CS2)C1=O | O=C1c2ccsc2CC1O | false | CC1CC2CCCC2C1C | O=C1CCc2sccc21 | 154.19 | 38.3603 | 0.8478 | 3 | 1 | 16 | 37.3 |
CCC(C)(C)OS(N)(=O)=O | CCC(C)(C)OS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 167.23 | 38.5622 | 0.3951 | 3 | 1 | 23 | 69.39 |
|
CC1NC2C1CNS2(=O)=O | CC1NC2C1CNS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)NCC2CNC21 | 162.214 | 36.7982 | -1.1466 | 3 | 2 | 20 | 58.2 |
CCC1NS(=O)(=O)C1CC | CCC1NS(=O)(=O)C1CC | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 163.242 | 40.2135 | 0.4766 | 2 | 1 | 23 | 46.17 |
COC1CC1CS(N)(=O)=O | COC1CC1CS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 165.214 | 36.8782 | -0.6902 | 3 | 1 | 21 | 69.39 |
NCCS(=O)(=O)N1CCC1 | NCCS(=O)(=O)N1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 164.23 | 39.0312 | -1.0194 | 3 | 1 | 22 | 63.4 |
NC(=S)N1CC(N=C1)C#N | N#CC1CN(C(N)=S)C=N1 | false | CCC1CCC(C(C)C)C1 | C1=NCCN1 | 154.198 | 41.3844 | -0.53392 | 3 | 1 | 16 | 65.41 |
ON1CCCS(=O)(=O)N=C1 | O=S1(=O)CCCN(O)C=N1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCNC=N1 | 164.186 | 35.3883 | -0.5606 | 4 | 1 | 18 | 69.97 |
CC1=CC(Cl)=CC=C1C#N | Cc1cc(Cl)ccc1C#N | false | CCC1CCC(C)CC1C | c1ccccc1 | 151.596 | 40.904 | 2.5201 | 1 | 0 | 16 | 23.79 |
OC1=CC=C(Cl)C2=C1CC2 | Oc1ccc(Cl)c2c1CC2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CC2 | 154.596 | 40.5248 | 2.1442 | 1 | 1 | 17 | 20.23 |
CC(OS(C)(=O)=O)C(C)=C | C=C(C)C(C)OS(C)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 |
|
ClC1=C(CC#C)ONC1=O | C#CCc1o[nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cco[nH]1 | 157.556 | 36.8757 | 0.797 | 2 | 1 | 14 | 46 |
CS(=O)(=O)N1NC=CC1=O | CS(=O)(=O)n1[nH]ccc1=O | false | CC1CCCC1C(C)(C)C | O=c1cc[nH][nH]1 | 162.17 | 35.2945 | -1.0159 | 4 | 1 | 16 | 71.93 |
CC(C)C(=O)NC(=S)NN | CC(C)C(=O)NC(=S)NN | true | CCC(C)CC(C)C(C)C | 161.23 | 42.9018 | -0.4932 | 3 | 3 | 21 | 67.15 |
|
CC1N=C(N)C(O)S1(=O)=O | CC1N=C(N)C(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=NC1 | 164.186 | 36.011 | -1.5636 | 5 | 2 | 18 | 92.75 |
OS(=O)(=O)C1C2COCC12 | O=S(=O)(O)C1C2COCC21 | false | CC(C)(C)C1C2CCCC21 | C1OCC2CC12 | 164.182 | 33.1356 | -0.481 | 3 | 1 | 18 | 63.6 |
NCC1CC=CN1C(N)=S | NCC1CC=CN1C(N)=S | true | CCC1CCCC1C(C)C | C1=CNCC1 | 157.242 | 45.2238 | -0.2233 | 2 | 2 | 21 | 55.28 |
CC1=NC=NC2=C1N=CS2 | Cc1ncnc2scnc12 | false | CC1CCCC2CCCC12 | c1ncc2ncsc2n1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CC#CC1=CC(=O)N(O)S1 | CC#Cc1cc(=O)n(O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 155.178 | 38.3155 | 0.5185 | 4 | 1 | 15 | 42.23 |
CCC1OS(=O)(=O)C1C=C | C=CC1C(CC)OS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
C=C1CN(CC#N)C(=S)N1 | C=C1CN(CC#N)C(=S)N1 | true | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 39.06 |
CCON1C=C(O)C(Cl)=C1 | CCOn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 161.588 | 38.2278 | 1.2956 | 3 | 1 | 18 | 34.39 |
NCC1=CC2=C(O1)C=CS2 | NCc1cc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 153.206 | 41.9824 | 1.953 | 3 | 1 | 17 | 39.16 |
CNC1=C(O)C(O)=C(C)S1 | CNc1sc(C)c(O)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 41.9323 | 1.50942 | 4 | 3 | 19 | 52.49 |
CN1N=C(C)C(Cl)=C1CO | Cc1nn(C)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 160.604 | 38.8778 | 0.87422 | 3 | 1 | 19 | 38.05 |
CC=NNS(=O)(=O)CC#C | C#CCS(=O)(=O)NN=CC | false | CCCCC(C)(C)CCC | 160.198 | 39.9215 | -0.4553 | 3 | 1 | 18 | 58.53 |
|
OC1CC2CCN2S1(=O)=O | O=S1(=O)C(O)CC2CCN21 | false | CC1CC2CCC2C1(C)C | O=S1(=O)CCC2CCN21 | 163.198 | 34.6546 | -0.8874 | 3 | 1 | 19 | 57.61 |
OCC=CNS(=O)(=O)C=C | C=CS(=O)(=O)NC=CCO | false | CCCCCC(C)(C)CC | 163.198 | 38.4783 | -0.4447 | 3 | 2 | 19 | 66.4 |
|
NCCOC1=C(Cl)C=CS1 | NCCOc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 177.656 | 43.8784 | 1.739 | 3 | 1 | 18 | 35.25 |
CCCCC(=N)NC(N)=S | CCCCC(=N)NC(N)=S | true | CCCCC(C)CC(C)C | 159.258 | 47.1728 | 0.98707 | 2 | 3 | 23 | 61.9 |
|
O=S1(=O)C=CNCC1C#C | C#CC1CNC=CS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 157.194 | 38.6835 | -0.5226 | 3 | 1 | 17 | 46.17 |
CC1=C(C)C(=NS1)C1CO1 | Cc1snc(C2CO2)c1C | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)ns1 | 155.222 | 40.281 | 1.83124 | 3 | 0 | 19 | 25.42 |
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