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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=C(SN=C1)C(=C)C=C | C=CC(=C)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.206 | 43.0098 | 2.0479 | 3 | 1 | 17 | 33.12 |
CCN1C=C(OC)SC1=O | CCn1cc(OC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 159.21 | 40.805 | 0.9383 | 4 | 0 | 19 | 31.23 |
C=C1CC=COS(=O)(=O)O1 | C=C1CC=COS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | C=C1CC=COS(=O)(=O)O1 | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
CC1(C=O)C2CNC(=S)N12 | CC1(C=O)C2CNC(=S)N21 | false | CCC1(C)C2CCC(C)C21 | S=C1NCC2CN12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
CCC1=C(NC(=N)S1)C#N | CCc1sc(=N)[nH]c1C#N | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 153.21 | 38.6174 | 0.98975 | 3 | 2 | 17 | 63.43 |
CON1C(C)(C)CS1(=O)=O | CON1C(C)(C)CS1(=O)=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
O=CNC(=S)NC1CNC1 | O=CNC(=S)NC1CNC1 | true | CCCC(C)CC1CCC1 | C1CNC1 | 159.214 | 41.5911 | -1.4213 | 3 | 3 | 19 | 53.16 |
CCC1C2C=CC1S2(=O)=O | CCC1C2C=CC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
CC=C(C#C)S(=O)(=O)C=C | C#CC(=CC)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 |
|
CN1CC2C(O)CN2C1=S | CN1CC2C(O)CN2C1=S | true | CC1CC2C(C)CC2C1C | S=C1NCC2CCN12 | 158.226 | 41.7288 | -0.7382 | 2 | 1 | 20 | 26.71 |
CNC=C1NS(=O)(=O)N=C1 | CNC=C1C=NS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1C=NS(=O)(=O)N1 | 161.186 | 37.6902 | -1.034 | 3 | 2 | 17 | 70.56 |
NCC1(N)CC2=CSN=C12 | NCC1(N)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 155.226 | 40.7378 | -0.1881 | 4 | 2 | 19 | 64.93 |
O=CC1=CNNC(=S)NC1 | O=CC1=CNNC(=S)NC1 | true | CCC1CCCC(C)CC1 | S=C1NCC=CNN1 | 157.198 | 41.0191 | -0.9485 | 3 | 3 | 17 | 53.16 |
NS(=O)(=O)C#CCON=C | C=NOCC#CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 162.17 | 36.3842 | -1.132 | 4 | 1 | 16 | 81.75 |
|
C#CC1=C2N=COC2=NS1 | C#Cc1snc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2csnc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
CC1=CNS(=O)(=O)CC1N | CC1=CNS(=O)(=O)CC1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCC=CN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC(CO)C1=NSN=C1C | Cc1nsnc1C(C)CO | false | CCC(C)C1CCCC1C | c1cnsn1 | 158.226 | 40.1468 | 0.94232 | 4 | 1 | 20 | 46.01 |
ONC(=O)CC1=CC=CS1 | O=C(Cc1cccs1)NO | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.194 | 37.9522 | 0.796 | 3 | 2 | 17 | 49.33 |
CC(OC1=CC=CS1)=NN | CC(=NN)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 42.2434 | 1.419 | 4 | 1 | 18 | 47.61 |
O=NC1=C2C=NSC2=CN1 | O=Nc1[nH]cc2sncc12 | false | CCC1CCC2CCCC12 | c1nsc2c[nH]cc12 | 153.166 | 39.4257 | 2.0223 | 4 | 1 | 13 | 58.11 |
NCC(O)C1=CC(Cl)=CO1 | NCC(O)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 161.588 | 37.7322 | 0.9251 | 3 | 2 | 18 | 59.39 |
CC1COC2=C1NC=C2Cl | CC1COc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | c1cc2c([nH]1)CCO2 | 157.6 | 39.7127 | 2.164 | 1 | 1 | 18 | 25.02 |
NN1C2C=CC=C2NC1=S | NN1C(=S)NC2=CC=CC21 | false | CC1CC2CCCC2C1C | S=C1NC2=CC=CC2N1 | 153.21 | 42.7711 | -0.1275 | 2 | 2 | 17 | 41.29 |
O=C1CC2=C(SC=C12)C#N | N#Cc1scc2c1CC2=O | false | CCC1CCC2C(C)CC12 | O=C1Cc2cscc21 | 149.174 | 37.0685 | 1.35858 | 3 | 0 | 13 | 40.86 |
O=C1SN=C2C3CC3NN12 | O=c1snc2n1NC1CC21 | false | CC1CCC2C1CC1CC12 | O=c1snc2n1NC1CC21 | 155.182 | 36.8807 | -0.2822 | 5 | 1 | 15 | 46.92 |
CCNN1C=C(C)SC1=N | CCNn1cc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.242 | 42.8024 | 0.90089 | 4 | 2 | 21 | 40.81 |
C=CC1CC1C1=CN=CS1 | C=CC1CC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CC2)s1 | 151.234 | 43.159 | 2.4326 | 2 | 0 | 19 | 12.89 |
CC(C)=CC1=NC(C)=CS1 | CC(C)=Cc1nc(C)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
NC(C=C)C1=C(O)SC=C1 | C=CC(N)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.222 | 43.1092 | 1.6395 | 3 | 2 | 19 | 46.25 |
C(C1CNC1)C1=NC=CS1 | c1csc(CC2CNC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2CNC2)n1 | 154.238 | 42.1777 | 0.905 | 3 | 1 | 20 | 24.92 |
CC1CCC=CN1C(N)=S | CC1CCC=CN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CNCCC1 | 156.254 | 46.4604 | 1.228 | 1 | 1 | 22 | 29.26 |
OC1=CC2=C(CCCO2)S1 | Oc1cc2c(s1)CCCO2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)CCCO2 | 156.206 | 39.7998 | 1.7787 | 3 | 1 | 18 | 29.46 |
CCC(O)CS(=O)(=O)CC | CCC(O)CS(=O)(=O)CC | true | CCC(C)CC(C)(C)CC | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 |
|
CC=C(C(C)=O)S(C)(=O)=O | CC=C(C(C)=O)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 |
|
CCC1=CC(COC)=CS1 | CCc1cc(COC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.25 | 44.41 | 2.4569 | 2 | 0 | 22 | 9.23 |
CCC1=CC=CC(Cl)=C1N | CCc1cccc(Cl)c1N | false | CCC1CCCC(C)C1C | c1ccccc1 | 155.628 | 45.2424 | 2.4846 | 1 | 1 | 20 | 26.02 |
CC1OC(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C(C)O1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)CO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
O=CC1CN2C1=CSC2=O | O=CC1Cn2c1csc2=O | false | CCC1CC2C(C)CCC12 | O=c1scc2n1CC2 | 155.178 | 37.384 | 0.2059 | 4 | 0 | 15 | 39.07 |
CC1=CC2=C(C1)SC(=N)N2 | CC1=Cc2[nH]c(=N)sc2C1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CC=C2 | 152.222 | 41.8794 | 1.51507 | 2 | 2 | 18 | 39.64 |
CCC1NS(=O)(=O)NC1C | CCC1NS(=O)(=O)NC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)NCCN1 | 164.23 | 38.7322 | -0.4089 | 2 | 2 | 22 | 58.2 |
C=NNS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)NN=C | false | CCCCC(C)(C)CCC | 156.166 | 38.2135 | -0.8845 | 3 | 1 | 14 | 58.53 |
|
CN1C=CC2=C1NC=C2Cl | Cn1ccc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | c1cc2cc[nH]c2[nH]1 | 154.6 | 42.2797 | 2.1598 | 1 | 1 | 17 | 20.72 |
COCOCS(=O)(=O)C=C | C=CS(=O)(=O)COCOC | false | CCCCCC(C)(C)CC | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 |
|
CN1CC2CCCN2C1=S | CN1CC2CCCN2C1=S | true | CC1CC2CCCC2C1C | S=C1NCC2CCCN12 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.48 |
CC(=O)CS(=O)(=O)NC=N | CC(=O)CS(=O)(=O)NC=N | true | CCCC(C)(C)CC(C)C | 164.186 | 36.3872 | -0.89813 | 4 | 2 | 18 | 87.09 |
|
CC1NCC1S(=O)(=O)C#N | CC1NCC1S(=O)(=O)C#N | true | CCC(C)(C)C1CCC1C | C1CNC1 | 160.198 | 35.7855 | -0.75742 | 4 | 1 | 18 | 69.96 |
CN(CS(N)(=O)=O)C(C)=N | CC(=N)N(C)CS(N)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 165.218 | 39.1379 | -0.83863 | 3 | 2 | 21 | 87.25 |
|
C=C1CNCC(=C)S1(=O)=O | C=C1CNCC(=C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1CNCC(=C)S1(=O)=O | 159.21 | 40.0695 | 0.0318 | 3 | 1 | 19 | 46.17 |
CC1NS(=O)(=O)C2CC12N | CC1NS(=O)(=O)C2CC12N | true | CC1CC(C)(C)C2CC12C | O=S1(=O)NCC2CC21 | 162.214 | 36.8409 | -1.2223 | 3 | 2 | 20 | 72.19 |
CN=C1NC(C#N)=C(C)S1 | CN=c1[nH]c(C#N)c(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 153.21 | 39.6087 | 0.7868 | 3 | 1 | 17 | 51.94 |
CC1=NSC=C1NC(N)=O | Cc1nscc1NC(N)=O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 40.0571 | 0.94212 | 3 | 2 | 17 | 68.01 |
CC(O)C(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C(C)O | false | CCC(C)(C)C(C)C(C)C | 166.198 | 36.8044 | -0.7561 | 4 | 2 | 20 | 74.6 |
|
NC1=NC(=NS1)C(=C)CO | C=C(CO)c1nsc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.198 | 40.4412 | 0.1258 | 5 | 2 | 17 | 72.03 |
COC(=O)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=O)OC | false | CCCC(C)(C)C(C)CC | 162.166 | 35.0248 | -0.1992 | 4 | 0 | 16 | 60.44 |
|
CC1=CC=CC1S(O)(=O)=O | CC1=CC=CC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 160.194 | 38.2336 | 0.7589 | 2 | 1 | 18 | 54.37 |
CC1=C(N)SC(CC#N)=C1 | Cc1cc(CC#N)sc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
CC1COC2=NSC=C2N1 | CC1COc2nscc2N1 | false | CC1CCC2CCCC2C1 | c1snc2c1NCCO2 | 156.21 | 40.6937 | 1.3359 | 4 | 1 | 18 | 34.15 |
CC1=CC=C(O1)S(N)(=O)=O | Cc1ccc(S(N)(=O)=O)o1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 161.182 | 34.8182 | 0.23542 | 3 | 1 | 17 | 73.3 |
NC1C=CC2=C1NC(=O)S2 | NC1C=Cc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)C=CC2 | 154.194 | 40.9021 | 0.463 | 3 | 2 | 16 | 58.88 |
CCNC1=CN(N)C=C1Cl | CCNc1cn(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.62 | 43.7561 | 1.2871 | 3 | 2 | 20 | 42.98 |
NC1=C(C=CS1)C1CCN1 | Nc1sccc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)cs1 | 154.238 | 44.0921 | 1.3647 | 3 | 2 | 20 | 38.05 |
NNC(=N)C1=CSC(O)=C1 | N=C(NN)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 40.1356 | 0.24237 | 4 | 4 | 17 | 82.13 |
CC1COC(O1)S(C)(=O)=O | CC1COC(S(C)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C1COCO1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
CCON=C1C=CSN1N | CCON=c1ccsn1N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 159.214 | 39.6484 | 0.1156 | 5 | 1 | 19 | 52.54 |
CONS(=O)(=O)C(=C)CN | C=C(CN)S(=O)(=O)NOC | false | CCCC(C)(C)C(C)CC | 166.202 | 37.2589 | -1.0604 | 4 | 2 | 20 | 81.42 |
|
ClC1=COC=C1CC1CC1 | Clc1cocc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)co1 | 156.612 | 40.146 | 2.8855 | 1 | 0 | 19 | 13.14 |
O=S1(=O)NN=CC(O1)C#C | C#CC1C=NNS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)NN=CCO1 | 160.154 | 34.2535 | -1.1614 | 4 | 1 | 14 | 67.76 |
CCOCCC1=NSN=N1 | CCOCCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 159.214 | 37.901 | 0.5121 | 5 | 0 | 19 | 47.9 |
CCN(O)S(=O)(=O)N1CC1 | CCN(O)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 166.202 | 34.6593 | -0.7421 | 3 | 1 | 20 | 60.62 |
ONS(=O)(=O)CC1CCC1 | O=S(=O)(CC1CCC1)NO | false | CCC(C)(C)CC1CCC1 | C1CCC1 | 165.214 | 36.05 | 0.0951 | 3 | 2 | 21 | 66.4 |
O=C1CCS(=O)(=O)C11CN1 | O=C1CCS(=O)(=O)C12CN2 | false | CC1CCC(C)(C)C12CC2 | O=C1CCS(=O)(=O)C12CN2 | 161.182 | 34.1445 | -1.3265 | 4 | 1 | 17 | 73.15 |
CCN(C=N)C1=NC=CS1 | CCN(C=N)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
CNCC1=C(O)SC(=N)N1 | CNCc1[nH]c(=N)sc1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 38.9529 | -0.01933 | 4 | 4 | 19 | 71.9 |
COC1=C(SC=N1)C(C)=O | COc1ncsc1C(C)=O | false | CCC1CCCC1C(C)C | c1cscn1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
CN(C(C)=O)C1=NSC=C1 | CC(=O)N(C)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.21 | 41.198 | 1.1258 | 3 | 0 | 18 | 33.2 |
CC#CC1=C(O)SC=C1Cl | CC#Cc1c(Cl)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 172.636 | 43.5458 | 2.4785 | 2 | 1 | 15 | 20.23 |
OCC1CN2N=CC(Cl)=C12 | OCC1Cn2ncc(Cl)c21 | false | CCC1CC2CCC(C)C12 | c1cc2n(n1)CC2 | 158.588 | 37.0638 | 0.626 | 3 | 1 | 17 | 38.05 |
NC1CC2=C(C=C1)N=CS2 | NC1C=Cc2ncsc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2ncsc2CC1 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
CCC1=C(N=CS1)C(O)=O | CCc1scnc1C(=O)O | false | CCC1CCCC1C(C)C | c1cscn1 | 157.194 | 38.4513 | 1.4037 | 3 | 1 | 17 | 50.19 |
N#CC1=CC=C(S1)C1CC1 | N#Cc1ccc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 149.218 | 41.009 | 2.49718 | 2 | 0 | 17 | 23.79 |
CCOC1=CSC(N)=C1O | CCOc1csc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.5652 | 1.4346 | 4 | 2 | 19 | 55.48 |
CNCC=CC1=NSC=C1 | CNCC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.238 | 45.0747 | 1.3757 | 3 | 1 | 20 | 24.92 |
NC(=S)NCC1NCC1=O | NC(=S)NCC1NCC1=O | true | CC(C)CCC1CCC1C | O=C1CNC1 | 159.214 | 41.5858 | -1.6395 | 3 | 3 | 19 | 67.15 |
NCC1=C(N)SC=C1C=C | C=Cc1csc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.238 | 46.7138 | 1.432 | 3 | 2 | 20 | 52.04 |
CC=CC1=CC=C(S1)C=C | C=Cc1ccc(C=CC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.246 | 49.118 | 3.4242 | 1 | 0 | 20 | 0 |
CN(C)C(=S)N1CC(N)C1 | CN(C)C(=S)N1CC(N)C1 | true | CC1CC(C(C)C(C)C)C1 | C1CNC1 | 159.258 | 45.8334 | -0.5242 | 2 | 1 | 23 | 32.5 |
NC1=C(Cl)C(=O)N=CN=C1 | Nc1cncnc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccncn1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
CCS(=O)(=O)C#CC(C)=O | CCS(=O)(=O)C#CC(C)=O | true | CCC(C)(C)CCC(C)C | 160.194 | 37.9178 | -0.029 | 3 | 0 | 18 | 51.21 |
|
S=C1NCC2(CC#C)CN12 | C#CCC12CNC(=S)N1C2 | false | CCCC12CCC(C)C1C2 | S=C1NCC2CN12 | 152.222 | 43.4877 | -0.0478 | 1 | 1 | 18 | 15.04 |
O=S1(=O)CC2CC2C=NO1 | O=S1(=O)CC2CC2C=NO1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2CC2C=NO1 | 161.182 | 34.9608 | -0.0317 | 4 | 0 | 17 | 55.73 |
NC1=C(N)C(CCO)=CS1 | Nc1scc(CCO)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.226 | 43.9336 | 0.4473 | 4 | 3 | 20 | 72.27 |
N=CN1CC2=C(O1)N=CS2 | N=CN1Cc2scnc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNO2 | 155.182 | 37.0687 | 0.85957 | 4 | 1 | 15 | 49.21 |
NC1=C2SC=C(O)N2N=C1 | Nc1cnn2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccn2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
COC1=C2CNC2=C(C)S1 | COc1sc(C)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 155.222 | 42.9347 | 1.99062 | 3 | 1 | 19 | 21.26 |
CC=CC1CS(=O)(=O)N1O | CC=CC1CS(=O)(=O)N1O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 36.0143 | -0.0343 | 3 | 1 | 19 | 57.61 |
O=C1NSC2=C1CC1CN21 | O=c1[nH]sc2c1CC1CN21 | false | CC1CCC2C1CC1CC12 | O=c1[nH]sc2c1CC1CN21 | 154.194 | 39.7777 | 0.1811 | 3 | 1 | 16 | 35.87 |
CNC(C)C1=CSC=C1N | CNC(C)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.254 | 46.2061 | 1.6107 | 3 | 2 | 22 | 38.05 |
OC1CC1C1=C(O)SN=C1 | Oc1sncc1C1CC1O | false | CC1CCCC1C1CC1C | c1nscc1C1CC1 | 157.194 | 37.1436 | 0.6969 | 4 | 2 | 17 | 53.35 |
CC(O)C(C)N(N)C(N)=S | CC(O)C(C)N(N)C(N)=S | true | CC(C)C(C)C(C)C(C)C | 163.246 | 43.9546 | -0.825 | 3 | 3 | 23 | 75.51 |
|
CCNC(=S)N(C)N1CC1 | CCNC(=S)N(C)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.28 |
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