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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1C(CC#C)NS1(=O)=O | C#CCC1NS(=O)(=O)C1N | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 72.19 |
O=S1(=O)OCCCCC=C1 | O=S1(=O)C=CCCCCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCCCO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
NS(=O)(=O)C=C(CO)C=C | C=CC(=CS(N)(=O)=O)CO | false | CCC(CC)CC(C)(C)C | 163.198 | 38.473 | -0.6629 | 3 | 2 | 19 | 80.39 |
|
C=CC(=C)S(=O)(=O)NC=O | C=CC(=C)S(=O)(=O)NC=O | true | CCCC(C)(C)C(C)CC | 161.182 | 37.4565 | -0.2381 | 3 | 1 | 17 | 63.24 |
|
NC1=CC2=C(OCC2O)S1 | Nc1cc2c(s1)OCC2O | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCC2 | 157.194 | 39.1862 | 0.7561 | 4 | 2 | 17 | 55.48 |
CC1C2C1S(=O)(=O)C=C2N | CC1C2C(N)=CS(=O)(=O)C12 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)C=CC2CC21 | 159.21 | 37.6322 | -0.1506 | 3 | 1 | 19 | 60.16 |
COS(=O)(=O)CCCC=O | COS(=O)(=O)CCCC=O | true | CCCCCC(C)(C)CC | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 |
|
OCC1C(=C)COS1(=O)=O | C=C1COS(=O)(=O)C1CO | false | CCC1C(C)CCC1(C)C | C=C1COS(=O)(=O)C1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
NC1C2CNC(=S)NCC12 | NC1C2CNC(=S)NCC12 | true | CC1CCC2C(C)C2CC1 | S=C1NCC2CC2CN1 | 157.242 | 43.5588 | -0.9626 | 2 | 3 | 21 | 50.08 |
CC(O)C1=C(C)SN=C1N | Cc1snc(N)c1C(C)O | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 158.226 | 41.8972 | 1.08702 | 4 | 2 | 20 | 59.14 |
CN1C=CC2=C1SC(N)=N2 | Cn1ccc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CS(=O)(=O)C(CC=O)C=C | C=CC(CC=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.21 | 39.5098 | 0.1746 | 3 | 0 | 20 | 51.21 |
|
CC1(C)CN1C1=CC=NS1 | CC1(C)CN1c1ccns1 | false | CC1(C)CC1C1CCCC1 | c1cc(N2CC2)sn1 | 154.238 | 43.539 | 1.7417 | 3 | 0 | 20 | 15.9 |
CNC(C)C1=CNC(=N)S1 | CNC(C)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 41.9991 | 0.83607 | 3 | 3 | 21 | 51.67 |
COC1=C(N)SC=C1C#N | COc1c(C#N)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.194 | 39.9984 | 1.21058 | 4 | 1 | 16 | 59.04 |
CC1=C(ONC=N)C=CS1 | Cc1sccc1ONC=N | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 41.6034 | 1.54699 | 3 | 2 | 18 | 45.11 |
NCCCNC1=CSC=N1 | NCCCNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.242 | 44.2751 | 0.9038 | 4 | 2 | 21 | 50.94 |
CC(C)ON(C)C(=S)NN | CC(C)ON(C)C(=S)NN | true | CCC(C)C(C)CC(C)C | 163.246 | 43.9051 | 0.0064 | 3 | 2 | 23 | 50.52 |
|
CC12CC1CNS(=O)(=O)C2 | CC12CC1CNS(=O)(=O)C2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CC2CC2CN1 | 161.226 | 38.0035 | -0.0544 | 2 | 1 | 21 | 46.17 |
CC(=O)CNCS(C)(=O)=O | CC(=O)CNCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.214 | 38.3945 | -0.8329 | 4 | 1 | 21 | 63.24 |
|
COC(C)S(=O)(=O)CC=O | COC(C)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)CC | 166.198 | 36.3218 | -0.4075 | 4 | 0 | 20 | 60.44 |
|
CC1=CN(N)C(=N)C=C1Cl | Cc1cn(N)c(=N)cc1Cl | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 157.604 | 40.1841 | 0.64319 | 3 | 2 | 18 | 54.8 |
O=C1C2(CC2)C=CS1(=O)=O | O=C1C2(C=CS1(=O)=O)CC2 | false | CC1C(C)(C)CCC12CC2 | O=C1C2(C=CS1(=O)=O)CC2 | 158.178 | 34.7338 | 0.2353 | 3 | 0 | 16 | 51.21 |
NCCC1OC2=NSN=C12 | NCCC1Oc2nsnc21 | false | CCCC1CC2CCCC12 | C1Oc2nsnc21 | 157.198 | 36.9494 | 0.3204 | 5 | 1 | 17 | 61.03 |
CC1=CN(NC=N)C=C1Cl | Cc1cn(NC=N)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.604 | 42.3234 | 1.60049 | 2 | 2 | 18 | 40.81 |
NC(=S)N1CC2CC(C2)C1 | NC(=S)N1CC2CC(C2)C1 | true | CC(C)C1CC2CC(C2)C1 | C1NCC2CC1C2 | 156.254 | 44.5724 | 0.5718 | 1 | 1 | 22 | 29.26 |
CCC1=NC(CNC)=CS1 | CCc1nc(CNC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 44.2557 | 1.4249 | 3 | 1 | 22 | 24.92 |
CCCC1=NC(=N)SN1C | CCCc1nc(=N)sn1C | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 157.242 | 40.9347 | 0.91357 | 4 | 1 | 21 | 41.67 |
NS(=O)(=O)C=C(C#C)C#C | C#CC(C#C)=CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 155.178 | 38.8562 | -0.5748 | 2 | 1 | 15 | 60.16 |
|
O=S1(=O)C2CC3CC2CC13 | O=S1(=O)C2CC3CC2CC31 | false | CC1(C)C2CC3CC2CC31 | O=S1(=O)C2CC3CC2CC31 | 158.222 | 37.3268 | 0.5819 | 2 | 0 | 20 | 34.14 |
CCS(=O)(=O)NC=CC=C | C=CC=CNS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 |
|
CCOS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)OCC | false | CCCCC(C)(C)CCC | 158.178 | 37.1548 | -0.0532 | 3 | 0 | 16 | 43.37 |
|
COC(CNC(N)=S)C=C | C=CC(CNC(N)=S)OC | false | CCC(CC)CCC(C)C | 160.242 | 45.7821 | 0.0206 | 2 | 2 | 22 | 47.28 |
|
CC1=C(O)C2=C(OCC2)S1 | Cc1sc2c(c1O)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 156.206 | 39.9198 | 1.69702 | 3 | 1 | 18 | 29.46 |
CCC1=C2OCC2=C(N)S1 | CCc1sc(N)c2c1OC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 155.222 | 42.4414 | 1.7851 | 3 | 1 | 19 | 35.25 |
CC(O)(CN)C1=CSC=C1 | CC(O)(CN)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 157.238 | 42.9442 | 0.9143 | 3 | 2 | 21 | 46.25 |
CCN1SC2=NOCC2=N1 | CCN1N=C2CON=C2S1 | false | CCC1CC2CCCC2C1 | C1ON=C2SNN=C12 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
NC=C1OC2CC2S1(=O)=O | NC=C1OC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | C=C1OC2CC2S1(=O)=O | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 69.39 |
CCC1=NSC=C1C=CC | CC=Cc1csnc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
COC1=CC(=N)C(Cl)=CN1 | COc1cc(=N)c(Cl)c[nH]1 | false | CCC1CCC(C)C(C)C1 | N=c1cc[nH]cc1 | 158.588 | 38.2094 | 1.15617 | 2 | 2 | 17 | 48.87 |
CON1SC=C2N=CN=C12 | COn1scc2ncnc1-2 | false | CCC1CCC2CCCC12 | c1nc2cs[nH]c-2n1 | 155.182 | 37.025 | 0.5028 | 5 | 0 | 15 | 39.94 |
CC1=CSC(O)=C1NC=N | Cc1csc(O)c1NC=N | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.21 | 43.1272 | 1.78109 | 3 | 3 | 18 | 56.11 |
CN=C1C=C(N)SN1C=O | CN=c1cc(N)sn1C=O | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 157.198 | 40.3569 | -0.2994 | 5 | 1 | 17 | 60.38 |
CC=C1CNC2=CSN=C12 | CC=C1CNc2csnc21 | false | CCC1CCC2CCCC12 | C=C1CNc2csnc21 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
COS(=O)(=O)C1(N)CC1C | COS(=O)(=O)C1(N)CC1C | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 165.214 | 36.6282 | -0.3426 | 4 | 1 | 21 | 69.39 |
CC(C)C1CCOS1(=O)=O | CC(C)C1CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CN1N=CC(C)(C)S1(=O)=O | CN1N=CC(C)(C)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=NN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
CCOC1=CC(O)=C(C)S1 | CCOc1cc(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.222 | 41.8898 | 2.16082 | 3 | 1 | 20 | 29.46 |
O=S1(=O)C(CC1C#N)C#C | C#CC1CC(C#N)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 155.178 | 35.5588 | -0.30112 | 3 | 0 | 15 | 57.93 |
CCN=C1SNC(C=O)=C1 | CCN=c1cc(C=O)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 156.21 | 40.1612 | 0.8093 | 3 | 1 | 18 | 45.22 |
CCC1NC1C1=CSC=N1 | CCC1NC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)cs1 | 154.238 | 42.0697 | 1.566 | 3 | 1 | 20 | 34.83 |
NC1CCN2SC(=O)N=C12 | NC1CCn2sc(=O)nc21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)CCC2 | 157.198 | 37.9194 | -0.2917 | 5 | 1 | 17 | 60.91 |
CC1CN1CCS(O)(=O)=O | CC1CN1CCS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CN1 | 165.214 | 37.4506 | -0.4217 | 3 | 1 | 21 | 57.38 |
NC1=CN=C(S1)C1CCN1 | Nc1cnc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCN2)n1 | 155.226 | 41.8871 | 0.7597 | 4 | 2 | 19 | 50.94 |
COS(=O)(=O)C(N)C=CC | CC=CC(N)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.7182 | -0.1765 | 4 | 1 | 21 | 69.39 |
|
O=C1CN=C2SNC=C2C1 | O=C1CN=C2SNC=C2C1 | true | CC1CCC2CCCC2C1 | O=C1CN=C2SNC=C2C1 | 154.194 | 40.7357 | 0.493 | 4 | 1 | 16 | 41.46 |
CCN1C=CC2=C1N=CS2 | CCn1ccc2scnc21 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
NN1SC(=O)C2=C1C=CC2 | Nn1sc(=O)c2c1C=CC2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1CC=C2 | 154.194 | 41.4674 | 0.1929 | 4 | 1 | 16 | 48.02 |
CC=CC1=C(C)C(=N)SN1 | CC=Cc1[nH]sc(=N)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 154.238 | 43.9694 | 1.89719 | 2 | 2 | 20 | 39.64 |
C1NN=CC1C1=CSC=N1 | C1=NNCC1c1cscn1 | false | C1CCC(C2CCCC2)C1 | C1=NNCC1c1cscn1 | 153.21 | 41.3497 | 0.8157 | 4 | 1 | 17 | 37.28 |
CS(=O)(=O)NN1C=CC=N1 | CS(=O)(=O)Nn1cccn1 | false | CC(C)(C)CC1CCCC1 | c1cn[nH]c1 | 161.186 | 36.4315 | -0.6138 | 4 | 1 | 17 | 63.99 |
NN=CCC#CS(N)(=O)=O | NN=CCC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.186 | 38.1796 | -1.4296 | 4 | 2 | 17 | 98.54 |
|
OC12CCC1CS(=O)(=O)C2 | O=S1(=O)CC2CCC2(O)C1 | false | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2CCC2C1 | 162.21 | 36.3276 | -0.4441 | 3 | 1 | 20 | 54.37 |
CNC1=C(C)C(=CS1)C#C | C#Cc1csc(NC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 151.234 | 46.5377 | 2.07952 | 2 | 1 | 19 | 12.03 |
CCNC(=S)N(CC)NC | CCNC(=S)N(CC)NC | true | CCCC(C)C(CC)CC | 161.274 | 47.7144 | 0.3371 | 2 | 2 | 25 | 27.3 |
|
C1OC=CCC2=C1N=NS2 | C1=COCc2nnsc2C1 | false | C1CCC2CCCC2CC1 | C1=COCc2nnsc2C1 | 154.194 | 37.542 | 1.1245 | 4 | 0 | 16 | 35.01 |
CC=C1C(C)=CCS1(=O)=O | CC=C1C(C)=CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C=CCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
ClC1=C(SC(=C1)C#C)C#C | C#Cc1cc(Cl)c(C#C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 166.632 | 45.199 | 2.3641 | 1 | 0 | 13 | 0 |
CC1C(=O)N2C1=NSC2=N | CC1C(=O)n2c1nsc2=N | false | CC1CCC2C(C)C(C)C12 | N=c1snc2n1C(=O)C2 | 155.182 | 35.0002 | 0.18137 | 5 | 1 | 15 | 58.74 |
CC(O)C1=CSN=C1CO | CC(O)c1csnc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.21 | 38.6706 | 0.6887 | 4 | 2 | 19 | 53.35 |
CCC1=NN=C(CCN)S1 | CCc1nnc(CCN)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 157.242 | 42.0454 | 0.6017 | 4 | 1 | 21 | 51.8 |
CC1CN2NC(=O)SC2=N1 | CC1CN2NC(=O)SC2=N1 | true | CC1CC2CC(C)CC2C1 | O=C1NN2CCN=C2S1 | 157.198 | 39.7257 | 0.4179 | 4 | 1 | 17 | 44.7 |
CC1=NC(C)=C(CCN)S1 | Cc1nc(C)c(CCN)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 156.254 | 44.3464 | 1.26114 | 3 | 1 | 22 | 38.91 |
CCCS(=O)(=O)C=NOC | CCCS(=O)(=O)C=NOC | true | CCCCC(C)(C)CCC | 165.214 | 39.5788 | 0.4009 | 4 | 0 | 21 | 55.73 |
|
CC#CC=CS(=O)(=O)CO | CC#CC=CS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 |
|
CC1CNS(=O)(=O)N(N)C1 | CC1CNS(=O)(=O)N(N)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NCCCN1 | 165.218 | 36.9799 | -1.3538 | 3 | 2 | 21 | 75.43 |
C=COCCC1=CC=NS1 | C=COCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CC1=CC2=C(S1)C(=O)NN2 | Cc1cc2[nH][nH]c(=O)c2s1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH][nH]c2ccsc12 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
CC12CC1C=COS2(=O)=O | CC12CC1C=COS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)OC=CC2CC21 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
NC1=C(N=NS1)C(=O)C#C | C#CC(=O)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 153.166 | 37.4849 | -0.0638 | 5 | 1 | 13 | 68.87 |
CON1CC=C(C)NC1=S | CON1CC=C(C)NC1=S | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
CC1C2CN2C(=S)N1C=O | CC1C2CN2C(=S)N1C=O | true | CCC1C(C)C2CC2C1C | S=C1NCC2CN12 | 156.21 | 40.457 | -0.184 | 2 | 0 | 18 | 23.32 |
C=CC1=C2CONC2=NS1 | C=Cc1snc2c1CON2 | false | CCC1CCC2CCCC12 | c1snc2c1CON2 | 154.194 | 40.6167 | 1.6432 | 4 | 1 | 16 | 34.15 |
CCC1CS(=O)(=O)NC=N1 | CCC1CS(=O)(=O)NC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 162.214 | 39.4935 | -0.2737 | 3 | 1 | 20 | 58.53 |
N1C=C2C(=C1)C1=CSC=C21 | c1[nH]cc2c1-c1cscc1-2 | false | C1CC2C(C1)C1CCCC21 | c1[nH]cc2c1-c1cscc1-2 | 147.202 | 43.0997 | 2.7236 | 1 | 1 | 15 | 15.79 |
ClC1=CC=C(C=C1)C1CO1 | Clc1ccc(C2CO2)cc1 | false | CC1CCC(C2CC2)CC1 | c1ccc(C2CO2)cc1 | 154.596 | 40.145 | 2.4113 | 1 | 0 | 17 | 12.53 |
CN(CC=O)C1=CSN=N1 | CN(CC=O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.198 | 39.243 | 0.1732 | 5 | 0 | 17 | 46.09 |
CC1(COC1)C1=NC=NS1 | CC1(c2ncns2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nsc(C2COC2)n1 | 156.21 | 38.08 | 0.826 | 4 | 0 | 18 | 35.01 |
NNC(=S)N1CC=CCO1 | NNC(=S)N1CC=CCO1 | true | CCC(C)C1CCCCC1 | C1=CCONC1 | 159.214 | 41.7191 | -0.462 | 3 | 2 | 19 | 50.52 |
CC(C)C1=C(O)SC=C1Cl | CC(C)c1c(Cl)csc1O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 176.668 | 45.0828 | 3.2305 | 2 | 1 | 19 | 20.23 |
CN1C2CS(=O)(=O)C1C2=O | CN1C2CS(=O)(=O)C1C2=O | true | CC1C2CC(C)(C)C1C2C | O=C1C2CS(=O)(=O)C1N2 | 161.182 | 34.1328 | -1.376 | 4 | 0 | 17 | 54.45 |
OCC(=C)N1C=C(Cl)C=N1 | C=C(CO)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 158.588 | 39.6528 | 0.9995 | 3 | 1 | 17 | 38.05 |
CC1=C(C)N=C(S1)C(O)=O | Cc1nc(C(=O)O)sc1C | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.194 | 38.5473 | 1.45814 | 3 | 1 | 17 | 50.19 |
N#CC1NC1C1=CSN=C1 | N#CC1NC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CN1 | 151.194 | 37.3917 | 0.67958 | 4 | 1 | 15 | 58.62 |
NC(=S)N1CCC2(N)CC12 | NC(=S)N1CCC2(N)CC12 | true | CC(C)C1CCC2(C)CC12 | C1CC2CC2N1 | 157.242 | 43.4318 | -0.5945 | 2 | 2 | 21 | 55.28 |
CCC(=C)CNC(=S)NN | C=C(CC)CNC(=S)NN | false | CCC(C)CCC(C)CC | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 |
|
ClC1=CC=NC2=C1ON=C2 | Clc1ccnc2cnoc12 | false | CC1CCCC2CCCC12 | c1cnc2cnoc2c1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
CC(C)CC1=NN=C(N)S1 | CC(C)Cc1nnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 157.242 | 42.8634 | 1.3188 | 4 | 1 | 21 | 51.8 |
O=C1CC=CCCS1(=O)=O | O=C1CC=CCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CC=CCCS1(=O)=O | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
OC1C2CC1(O)S(=O)(=O)C2 | O=S1(=O)CC2CC1(O)C2O | false | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)CC2CC1C2 | 164.182 | 32.8504 | -1.5158 | 4 | 2 | 18 | 74.6 |
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