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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(N)C1CC2=NSC=C12 | CC(N)C1Cc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CC2 | 154.238 | 42.2084 | 1.13 | 3 | 1 | 20 | 38.91 |
CC(C)CN1C=CSC1=O | CC(C)Cn1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 157.238 | 43.417 | 1.5658 | 3 | 0 | 21 | 22 |
NN1CC(OS1(=O)=O)C=C | C=CC1CN(N)S(=O)(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)NCCO1 | 164.186 | 34.8832 | -1.0083 | 4 | 1 | 18 | 72.63 |
CCC1=C(CO)C(=N)SN1 | CCc1[nH]sc(=N)c1CO | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 158.226 | 39.8252 | 0.61037 | 3 | 3 | 20 | 59.87 |
CC1C=CCC2=C1SC=C2 | CC1C=CCc2ccsc21 | false | CC1CCCC2CCCC12 | C1=CCc2sccc2C1 | 150.246 | 45.578 | 2.9639 | 1 | 0 | 20 | 0 |
OC1C(=C)OS(=O)(=O)C1=C | C=C1OS(=O)(=O)C(=C)C1O | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=C)S(=O)(=O)O1 | 162.166 | 34.2916 | -0.2653 | 4 | 1 | 16 | 63.6 |
CC(C1NC1C)S(O)(=O)=O | CC1NC1C(C)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CN1 | 165.214 | 37.3963 | -0.377 | 3 | 2 | 21 | 76.31 |
CCS(=O)(=O)OCCC=O | CCS(=O)(=O)OCCC=O | true | CCCCCC(C)(C)CC | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 |
|
CCC1=CS(=O)(=O)C(=C)O1 | C=C1OC(CC)=CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1OC=CS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CCCC(C=O)S(N)(=O)=O | CCCC(C=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.214 | 37.8672 | -0.3575 | 3 | 1 | 21 | 77.23 |
|
NCC(=C)C1=CSN=C1N | C=C(CN)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.226 | 44.6148 | 0.6972 | 4 | 2 | 19 | 64.93 |
CCC1CN(C)NC(=S)N1 | CCC1CN(C)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | S=C1NCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
NC1=C(SC=C1)C(=O)C#N | N#CC(=O)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.178 | 38.6749 | 1.03658 | 4 | 1 | 14 | 66.88 |
CNC1=NSC(N)=C1CO | CNc1nsc(N)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 159.214 | 41.9959 | 0.2593 | 5 | 3 | 19 | 71.17 |
NS(=O)(=O)C1=CC=CCC1 | NS(=O)(=O)C1=CC=CCC1 | true | CC(C)(C)C1CCCCC1 | C1=CCCC=C1 | 159.21 | 39.5642 | 0.5088 | 2 | 1 | 19 | 60.16 |
CC(C=C)C1=C(O)SN=C1 | C=CC(C)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 42.3908 | 2.1382 | 3 | 1 | 19 | 33.12 |
OC1CCNC2=NSC=C12 | OC1CCNc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCCN2 | 156.21 | 40.1805 | 0.9921 | 4 | 2 | 18 | 45.15 |
NC(=S)NCCOCC=C | C=CCOCCNC(N)=S | false | CCCCCCCC(C)C | 160.242 | 45.8041 | 0.0222 | 2 | 2 | 22 | 47.28 |
|
CNC1=C(OC=C)SC=N1 | C=COc1scnc1NC | false | CCCC1CCCC1CC | c1cscn1 | 156.21 | 42.4857 | 1.7071 | 4 | 1 | 18 | 34.15 |
C1CC(C1)OC1=NSN=C1 | c1nsnc1OC1CCC1 | false | C1CCC(CC2CCC2)C1 | c1nsnc1OC1CCC1 | 156.21 | 38.176 | 1.4694 | 4 | 0 | 18 | 35.01 |
OC1=CC=C(S1)C1(O)CC1 | Oc1ccc(C2(O)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)c1 | 156.206 | 39.1146 | 1.4351 | 3 | 2 | 18 | 40.46 |
COC1CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CC1OC | false | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)C1 | 162.21 | 38.5908 | -0.014 | 3 | 0 | 20 | 43.37 |
CC1=NSN=C1C#CC#N | Cc1nsnc1C#CC#N | false | CCCCC1CCCC1C | c1cnsn1 | 149.178 | 37.137 | 0.7216 | 4 | 0 | 13 | 49.57 |
CNCC(=O)C1=CSC=N1 | CNCC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 40.3712 | 0.5452 | 4 | 1 | 18 | 41.99 |
CCC(=O)C1=NC(N)=CS1 | CCC(=O)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.1479 | 1.318 | 4 | 1 | 18 | 55.98 |
CCCC1C(C)CS1(=O)=O | CCCC1C(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CC=CS(=O)(=O)C=C(C)C | CC=CS(=O)(=O)C=C(C)C | true | CCCC(C)(C)CC(C)C | 160.238 | 43.1648 | 1.8585 | 2 | 0 | 22 | 34.14 |
|
CC12CN1CCOS2(=O)=O | CC12CN1CCOS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)OCCN2CC21 | 163.198 | 34.8498 | -0.6218 | 4 | 0 | 19 | 46.38 |
CC(O)C1=CSC=C1C=O | CC(O)c1cscc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.206 | 40.3403 | 1.6139 | 3 | 1 | 18 | 37.3 |
CNC1CCS(=O)(=O)C1C | CNC1CCS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
NC1CC1C1=NSC=C1O | NC1CC1c1nscc1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)ns1 | 156.21 | 39.1122 | 0.6633 | 4 | 2 | 18 | 59.14 |
CC1(CS(C)(=O)=O)CCO1 | CC1(CS(C)(=O)=O)CCO1 | true | CC(C)(C)CC1(C)CCC1 | C1COC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
CC1(N)CNC2=NSC=C12 | CC1(N)CNc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CCN2 | 155.226 | 42.1431 | 0.7425 | 4 | 2 | 19 | 50.94 |
ClC1=CNC2=C1C(=O)NC2 | O=C1NCc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | O=C1NCc2[nH]ccc21 | 156.572 | 36.9729 | 0.9115 | 1 | 2 | 15 | 44.89 |
NS(=O)(=O)NCC1CCN1 | NS(=O)(=O)NCC1CCN1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 165.218 | 37.5176 | -1.8586 | 3 | 3 | 21 | 84.22 |
CCS(=O)(=O)C(OC)=CN | CCS(=O)(=O)C(=CN)OC | false | CCC(CC)C(C)(C)CC | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 |
|
CC(C)(CC#N)S(O)(=O)=O | CC(C)(CC#N)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 163.198 | 35.8576 | 0.56648 | 3 | 1 | 19 | 78.16 |
|
CCN1SC(C=C1)=NN=C | C=NN=c1ccn(CC)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 155.226 | 43.095 | 1.0858 | 4 | 0 | 19 | 29.65 |
NCC1=C(SC=C1)C1CO1 | NCc1ccsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1csc(C2CO2)c1 | 155.222 | 40.9034 | 1.2781 | 3 | 1 | 19 | 38.55 |
CC1(C)CC2=C(O1)SC=N2 | CC1(C)Cc2ncsc2O1 | false | CC1(C)CC2CCCC2C1 | c1nc2c(s1)OCC2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
NC(=S)N(CC#C)N1CC1 | C#CCN(C(N)=S)N1CC1 | false | CCCC(C(C)C)C1CC1 | C1CN1 | 155.226 | 43.8974 | -0.6042 | 2 | 1 | 19 | 32.27 |
CC(C)C1=C(SC=C1)C=C | C=Cc1sccc1C(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 152.262 | 48.499 | 3.5145 | 1 | 0 | 22 | 0 |
NC1CCOC2=C1SN=N2 | NC1CCOc2nnsc21 | false | CC1CCCC2CCCC12 | C1COc2nnsc2C1 | 157.198 | 36.9494 | 0.3204 | 5 | 1 | 17 | 61.03 |
NN1C(=O)NC2=C1C=CS2 | Nn1c(=O)[nH]c2sccc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2ccsc2[nH]1 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CC1=NC(O)=C2SN=CN12 | Cc1nc(O)c2sncn12 | false | CC1CC(C)C2CCCC12 | c1ncn2cnsc12 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
O=CC1=CSC2=C1SN=C2 | O=Cc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
N=CN1SC(=O)C(=C1)C#C | C#Cc1cn(C=N)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 152.178 | 40.6957 | 0.34627 | 4 | 1 | 14 | 45.85 |
C#CC1=CNC2=C1C=CS2 | C#Cc1c[nH]c2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 147.202 | 44.1107 | 2.2107 | 1 | 1 | 15 | 15.79 |
CN1CC(O)C2=CSN=C12 | CN1CC(O)c2csnc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1CCN2 | 156.21 | 40.3438 | 0.6263 | 4 | 1 | 18 | 36.36 |
N=C1NC=C(CCC=O)S1 | N=c1[nH]cc(CCC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 38.9094 | 0.68717 | 3 | 2 | 18 | 56.71 |
CN1CC2CC2CNC1=S | CN1CC2CC2CNC1=S | true | CC1CCC2CC2CC1C | S=C1NCC2CC2CN1 | 156.254 | 44.8277 | 0.4424 | 1 | 1 | 22 | 15.27 |
O=CC1=C2C=COC2=CS1 | O=Cc1scc2occc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 152.174 | 39.4785 | 2.3068 | 3 | 0 | 14 | 30.21 |
O=CC1CC1C1=NSC=N1 | O=CC1CC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)ns1 | 154.194 | 36.821 | 0.8405 | 4 | 0 | 16 | 42.85 |
CN(C)C1(CC1)S(O)(=O)=O | CN(C)C1(S(=O)(=O)O)CC1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CC1 | 165.214 | 37.2006 | -0.0741 | 3 | 1 | 21 | 57.61 |
CC1OC(=C)S(=O)(=O)C1C | C=C1OC(C)C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1OCCS1(=O)=O | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
C=CC1COS(=O)(=O)NN1 | C=CC1COS(=O)(=O)NN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NNCCO1 | 164.186 | 35.1282 | -1.0898 | 4 | 2 | 18 | 67.43 |
CCC1=C(N)C(SN1)=NC | CCc1[nH]sc(=NC)c1N | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 157.242 | 43.9471 | 0.7513 | 3 | 2 | 21 | 54.17 |
CN1C2CCC(C2)S1(=O)=O | CN1C2CCC(C2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | O=S1(=O)NC2CCC1C2 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.38 |
CNC1=C(SC=C1)C=CO | CNc1ccsc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 45.5285 | 2.3185 | 3 | 2 | 19 | 32.26 |
CC(C=O)=CC1=NSC=C1 | CC(C=O)=Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
CN=C1NCC2=CSC=C12 | CN=C1NCc2cscc21 | false | CCC1CCC2CCCC12 | N=C1NCc2cscc21 | 152.222 | 43.6197 | 1.2277 | 2 | 1 | 18 | 24.39 |
C1OC11C=CC2=CSC=C12 | C1=CC2(CO2)c2cscc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CO2)c2cscc21 | 150.202 | 40.983 | 2.0004 | 2 | 0 | 16 | 12.53 |
CC#CC(C=O)S(C)(=O)=O | CC#CC(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 160.194 | 38.1458 | -0.3782 | 3 | 0 | 18 | 51.21 |
|
NN(C(N)=S)C(=O)CC#C | C#CCC(=O)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 157.198 | 41.2688 | -1.0444 | 3 | 2 | 17 | 72.35 |
|
CN1C(=N)SN=C1CC=O | Cn1c(CC=O)nsc1=N | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 157.198 | 36.7077 | -0.29753 | 5 | 1 | 17 | 58.74 |
OC1=CC(Cl)=CC(=N)N=C1 | N=c1cc(Cl)cc(O)cn1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccn1 | 156.572 | 36.7665 | 0.92007 | 3 | 2 | 15 | 56.97 |
CCC1=C(NC)C(N)=CS1 | CCc1scc(N)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 47.6561 | 1.9344 | 3 | 2 | 22 | 38.05 |
C=CC1C2CC1NC(=S)N2 | C=CC1C2CC1NC(=S)N2 | true | CCC1C2CC(C)CC1C2 | S=C1NC2CC(C2)N1 | 154.238 | 44.7494 | 0.4072 | 1 | 2 | 20 | 24.06 |
CC1(O)CNCCS1(=O)=O | CC1(O)CNCCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCNCC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
S=C1NCC2=CCN=C2N1 | S=C1NCC2=CCN=C2N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2=CCN=C2N1 | 153.21 | 44.1214 | -0.1974 | 2 | 2 | 17 | 36.42 |
OC1C(=O)CC2=CSN=C12 | O=C1Cc2csnc2C1O | false | CC1CC2CCCC2C1C | O=C1Cc2csnc2C1 | 155.178 | 35.7848 | 0.3017 | 4 | 1 | 15 | 50.19 |
S=C1NC=CC2CC=CN12 | S=C1NC=CC2CC=CN12 | true | CC1CCCC2CCCC12 | S=C1NC=CC2CC=CN12 | 152.222 | 44.2577 | 0.9762 | 1 | 1 | 18 | 15.27 |
CN1CC1C1=CNSC1=O | CN1CC1c1c[nH]sc1=O | false | CC1CCCC1C1CC1C | O=c1s[nH]cc1C1CN1 | 156.21 | 40.3107 | 0.4229 | 3 | 1 | 18 | 35.87 |
O=S1(=O)OCCC=NN=C1 | O=S1(=O)C=NN=CCCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=NN=CCCO1 | 162.17 | 36.4728 | -0.2494 | 5 | 0 | 16 | 68.09 |
NC(=S)N(O)C(C#C)C#C | C#CC(C#C)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 154.194 | 41.8649 | -0.4438 | 2 | 2 | 16 | 49.49 |
|
CN1C=CC(CO)NC1=S | CN1C=CC(CO)NC1=S | true | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
CCC1=NN=C(OC=C)S1 | C=COc1nnc(CC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 156.21 | 40.112 | 1.6228 | 4 | 0 | 18 | 35.01 |
S=C1NCC2=CCCCN12 | S=C1NCC2=CCCCN12 | true | CC1CCC2CCCCC12 | S=C1NCC2=CCCCN12 | 154.238 | 44.6237 | 0.8542 | 1 | 1 | 20 | 15.27 |
CC1=C2CC(C=O)C2=CS1 | Cc1scc2c1CC2C=O | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 152.218 | 41.565 | 1.89512 | 2 | 0 | 18 | 17.07 |
CCS(=O)(=O)C(C)COC | CCS(=O)(=O)C(C)COC | true | CCCC(C)C(C)(C)CC | 166.242 | 40.7988 | 0.456 | 3 | 0 | 24 | 43.37 |
|
CNC(=O)C1=C(O)C=CS1 | CNC(=O)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 39.374 | 0.8133 | 3 | 2 | 17 | 49.33 |
CN(C)C1=NC(C=O)=CS1 | CN(C)c1nc(C=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.21 | 41.8285 | 1.0216 | 4 | 0 | 18 | 33.2 |
CN(C)N1CCOS1(=O)=O | CN(C)N1CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)NCCO1 | 166.202 | 35.2648 | -0.96 | 4 | 0 | 20 | 49.85 |
CC1CNS(=O)(=O)N1C=N | CC1CNS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | O=S1(=O)NCCN1 | 163.202 | 37.0072 | -0.86803 | 3 | 2 | 19 | 73.26 |
CC1=C(C=CO)C(Cl)=CS1 | Cc1scc(Cl)c1C=CO | false | CCCC1C(C)CCC1C | c1ccsc1 | 174.652 | 45.7288 | 3.23862 | 2 | 1 | 17 | 20.23 |
CCNCC1=NSC(C)=N1 | CCNCc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.242 | 42.0267 | 0.95602 | 4 | 1 | 21 | 37.81 |
CC1=C(C=O)C=C(S1)C=C | C=Cc1cc(C=O)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 44.5345 | 2.51202 | 2 | 0 | 18 | 17.07 |
CNC1=COC(C#C)=C1Cl | C#Cc1occ(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 155.584 | 41.1997 | 1.956 | 2 | 1 | 16 | 25.17 |
CNCC(C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)CNC | false | CCCC(C)C(C)(C)CC | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 |
|
CC(CC=O)=CS(O)(=O)=O | CC(=CS(=O)(=O)O)CC=O | false | CCCC(C)CC(C)(C)C | 164.182 | 35.9866 | 0.367 | 3 | 1 | 18 | 71.44 |
|
CC1=COC2=C1NC(=O)S2 | Cc1coc2sc(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2ccoc2s1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
CC(=CC#C)C1=CSC=N1 | C#CC=C(C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
C#CC1=C2OC=NC2=NS1 | C#Cc1snc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2nscc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
CON1C=NC2=C1SC=C2 | COn1cnc2ccsc21 | false | CCC1CCC2CCCC12 | c1nc2ccsc2[nH]1 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
O=C1C=CC2C1OS2(=O)=O | O=C1C=CC2C1OS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1C=CC2C1OS2(=O)=O | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 60.44 |
NC1CCC2=C1C(N)=NS2 | Nc1nsc2c1C(N)CC2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCC2 | 155.226 | 41.7758 | 0.6713 | 4 | 2 | 19 | 64.93 |
NCC1=CC(=NS1)N1CC1 | NCc1cc(N2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)ns1 | 155.226 | 42.2184 | 0.4218 | 4 | 1 | 19 | 41.92 |
CC#CC(C)(O)S(C)(=O)=O | CC#CC(C)(O)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 |
|
CC(C=O)S(=O)(=O)N1CC1 | CC(C=O)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.22 |
CNC1=C(SC(O)=C1)C#C | C#Cc1sc(O)cc1NC | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.206 | 43.4655 | 1.4767 | 3 | 2 | 17 | 32.26 |
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