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(Cl)C=NN=C1C=C | C=Cc1nncc(Cl)c1O | false | CCC1CCCC(C)C1C | c1ccnnc1 | 156.572 | 38.7978 | 1.4786 | 3 | 1 | 15 | 46.01 |
NC(=S)NCC(C=C)=NO | C=CC(CNC(N)=S)=NO | false | CCC(CC)CCC(C)C | 159.214 | 44.2066 | -0.1642 | 3 | 3 | 19 | 70.64 |
|
CC1(C)CN1CS(N)(=O)=O | CC1(C)CN1CS(N)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CN1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.17 |
CNC1=NSC(CN)=C1Cl | CNc1nsc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 177.66 | 44.5621 | 1.2969 | 4 | 2 | 18 | 50.94 |
O=CC1CN=CNS1(=O)=O | O=CC1CN=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 162.17 | 35.2665 | -1.4848 | 4 | 1 | 16 | 75.6 |
O1C=CC(=N1)C1=CSN=C1 | c1cc(-c2cnsc2)no1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnsc2)no1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
COC1=NC(=N)NC=C1Cl | COc1nc(=N)[nH]cc1Cl | false | CCC1CC(C)CCC1C | N=c1nccc[nH]1 | 159.576 | 36.0044 | 0.55117 | 3 | 2 | 16 | 61.76 |
CN1C2CC1S(=O)(=O)C=C2 | CN1C2C=CS(=O)(=O)C1C2 | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)C=CC2CC1N2 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.38 |
S=C1NOC2CC2(N1)C#C | C#CC12CC1ONC(=S)N2 | false | CCC12CC(C)CCC1C2 | S=C1NOC2CC2N1 | 154.194 | 39.9234 | -0.46 | 2 | 2 | 16 | 33.29 |
CC1N(C)N=C2SNC=C12 | CC1C2=CNSC2=NN1C | false | CC1CC2CCCC2C1C | C1=C2CNN=C2SN1 | 155.226 | 43.4697 | 0.7691 | 4 | 1 | 19 | 27.63 |
CNN=C1SN(O)C=C1C | CNN=c1sn(O)cc1C | false | CCCC1CC(C)CC1C | N=c1cc[nH]s1 | 159.214 | 38.8532 | 0.13042 | 5 | 2 | 19 | 49.55 |
O=S1(=O)CCC2NCC2N1 | O=S1(=O)CCC2NCC2N1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CCC2NCC2N1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
COCC(C)NNC(N)=S | COCC(C)NNC(N)=S | true | CCCC(C)CCC(C)C | 163.246 | 44.3948 | -0.6409 | 3 | 3 | 23 | 59.31 |
|
CC1=NSC2=C1N=C(N)O2 | Cc1nsc2oc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1nc2cnsc2o1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
NS(=O)(=O)C1CC2CC2O1 | NS(=O)(=O)C1CC2CC2O1 | true | CC(C)(C)C1CC2CC2C1 | C1CC2CC2O1 | 163.198 | 34.4922 | -0.5902 | 3 | 1 | 19 | 69.39 |
CC1=CC=C(S1)C#CC=C | C=CC#Cc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 148.23 | 46.131 | 2.59402 | 1 | 0 | 18 | 0 |
NC1=C2SC=CC2=NN1O | Nc1c2sccc2nn1O | false | CC1CC2CCCC2C1C | c1cc2n[nH]cc2s1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CCC1CC2=C(O1)C=NS2 | CCC1Cc2sncc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1OCC2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
CC(C)(C)N=C1NC=CS1 | CC(C)(C)N=c1[nH]ccs1 | false | CC(C)(C)CC1CCCC1 | N=c1[nH]ccs1 | 156.254 | 43.9857 | 1.7754 | 2 | 1 | 22 | 28.15 |
CN1SC(=NO)N=C1C=C | C=Cc1nc(=NO)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 157.198 | 38.5255 | 0.4145 | 5 | 1 | 17 | 50.41 |
OS(=O)(=O)C1=CCCOC1 | O=S(=O)(O)C1=CCCOC1 | false | CC(C)(C)C1CCCCC1 | C1=CCOCC1 | 164.182 | 35.0676 | 0.1784 | 3 | 1 | 18 | 63.6 |
CC12COCC1CS2(=O)=O | CC12COCC1CS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)CC2COCC21 | 162.21 | 36.5008 | -0.1801 | 3 | 0 | 20 | 43.37 |
NS(=O)(=O)CC1CCOC1 | NS(=O)(=O)CC1CCOC1 | true | CC(C)(C)CC1CCCC1 | C1CCOC1 | 165.214 | 36.9002 | -0.6886 | 3 | 1 | 21 | 69.39 |
NCC(CC#C)S(O)(=O)=O | C#CCC(CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 163.198 | 37.841 | -0.7752 | 3 | 2 | 19 | 80.39 |
|
CC1(C)OCC2=C1SN=N2 | CC1(C)OCc2nnsc21 | false | CC1(C)CCC2CCCC21 | C1OCc2snnc21 | 156.21 | 37.724 | 1.3034 | 4 | 0 | 18 | 35.01 |
CC1CNCC2=C1SN=N2 | CC1CNCc2nnsc21 | false | CC1CCCC2CCCC12 | C1Cc2snnc2CN1 | 155.226 | 40.0307 | 0.7448 | 4 | 1 | 19 | 37.81 |
CC1CC2=C(N1)C(=N)SN2 | CC1Cc2[nH]sc(=N)c2N1 | false | CC1CC2CCC(C)C2C1 | N=c1s[nH]c2c1NCC2 | 155.226 | 41.3131 | 0.91217 | 3 | 3 | 19 | 51.67 |
OS(=O)(=O)C=CC(=C)C=O | C=C(C=O)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 162.166 | 35.8926 | 0.143 | 3 | 1 | 16 | 71.44 |
|
CN(C)CS(=O)(=O)CCO | CN(C)CS(=O)(=O)CCO | true | CCCC(C)(C)CC(C)C | 167.23 | 39.4266 | -1.0874 | 4 | 1 | 23 | 57.61 |
|
CC1=CN=C(S1)N1CCC1 | Cc1cnc(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(N2CCC2)n1 | 154.238 | 43.681 | 1.66162 | 3 | 0 | 20 | 16.13 |
NN1CC2CC2N(O)C1=S | NN1CC2CC2N(O)C1=S | true | CC1CC2CC2C(C)C1C | S=C1NCC2CC2N1 | 159.214 | 39.0119 | -0.4597 | 3 | 2 | 19 | 52.73 |
CC1NC1C1=NSC(=O)N1 | CC1NC1c1nsc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CN2)ns1 | 157.198 | 38.0734 | -0.1358 | 4 | 2 | 17 | 67.69 |
CCC(=O)NC(=S)NC=N | CCC(=O)NC(=S)NC=N | true | CCCC(C)CC(C)CC | 159.214 | 42.9511 | -0.00583 | 3 | 3 | 19 | 64.98 |
|
S=C1NOC2=CNC=C2N1 | S=C1NOc2c[nH]cc2N1 | false | CC1CCC2CCCC2C1 | S=C1NOc2c[nH]cc2N1 | 155.182 | 40.7771 | 0.6085 | 2 | 3 | 15 | 49.08 |
NN1CC(O)(C#C)S1(=O)=O | C#CC1(O)CN(N)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 162.17 | 33.596 | -2.1727 | 4 | 2 | 16 | 83.63 |
C=CCON1SC=CC1=O | C=CCOn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.194 | 40.223 | 0.5244 | 4 | 0 | 17 | 31.23 |
CC1=C2NCCCC2=NS1 | Cc1snc2c1NCCC2 | false | CC1CCC2CCCCC12 | c1snc2c1NCCC2 | 154.238 | 43.6617 | 1.80962 | 3 | 1 | 20 | 24.92 |
CC1=C2C(=O)C=NC2=CS1 | Cc1scc2c1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | O=C1C=Nc2cscc21 | 151.19 | 41.5385 | 1.95512 | 3 | 0 | 15 | 29.43 |
CN1C(=N)C(=O)N(C)C1=S | CN1C(=N)C(=O)N(C)C1=S | true | CC1C(C)C(C)C(C)C1C | N=C1NC(=S)NC1=O | 157.198 | 40.8577 | -0.34763 | 3 | 1 | 17 | 47.4 |
NN=C1CS(=O)(=O)NC=C1 | NN=C1C=CNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | N=C1C=CNS(=O)(=O)C1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
COCS(=O)(=O)CC1CC1 | COCS(=O)(=O)CC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 164.226 | 38.3868 | 0.4151 | 3 | 0 | 22 | 43.37 |
COC1=CC(Cl)=C(C)N1N | COc1cc(Cl)c(C)n1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.8814 | 1.17232 | 3 | 1 | 19 | 40.18 |
NCC1=CC(Cl)=CC(N)=N1 | NCc1cc(Cl)cc(N)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
CCC(C)C1=NC(=N)SN1 | CCC(C)c1nc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 157.242 | 41.0254 | 1.46417 | 3 | 2 | 21 | 52.53 |
COC(C=C)C1=CN=CS1 | C=CC(OC)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 42.061 | 2.0166 | 3 | 0 | 19 | 22.12 |
CC(C)=CC1=C(O)N=CS1 | CC(C)=Cc1scnc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
NN1C=C(Cl)C2=C1NCC2 | Nn1cc(Cl)c2c1NCC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)NCC2 | 157.604 | 41.7861 | 0.8233 | 3 | 2 | 18 | 42.98 |
C1C2NC2CC2=C1SC=C2 | c1cc2c(s1)CC1NC1C2 | false | C1CC2CC3CC3CC2C1 | c1cc2c(s1)CC1NC1C2 | 151.234 | 42.4387 | 1.1871 | 2 | 1 | 19 | 21.94 |
CC1C(C=CS1(=O)=O)=NO | CC1C(=NO)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | N=C1C=CS(=O)(=O)C1 | 161.182 | 36.7433 | 0.1472 | 4 | 1 | 17 | 66.73 |
CC1=C(C=CS1(=O)=O)C#C | C#CC1=C(C)S(=O)(=O)C=C1 | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 154.19 | 39.5928 | 0.8357 | 2 | 0 | 16 | 34.14 |
OC(=O)C(=C)C1=NC=CS1 | C=C(C(=O)O)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.178 | 38.7838 | 1.2409 | 3 | 1 | 15 | 50.19 |
CCOC1=CC(N)=C(N)S1 | CCOc1cc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.226 | 44.3128 | 1.3112 | 4 | 2 | 20 | 61.27 |
CC=NN(C)C(=S)N(C)O | CC=NN(C)C(=S)N(C)O | true | CCCC(C)C(C)C(C)C | 161.23 | 44.0765 | 0.5298 | 3 | 1 | 21 | 39.07 |
|
C=C1C=CCCOS1(=O)=O | C=C1C=CCCOS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=CCCOS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
O=CC1C2NNC(=S)NC12 | O=CC1C2NNC(=S)NC12 | true | CCC1C2CCC(C)CC12 | S=C1NNC2CC2N1 | 157.198 | 39.1351 | -1.4654 | 3 | 3 | 17 | 53.16 |
CC(O)C=CCNC(N)=S | CC(O)C=CCNC(N)=S | true | CC(C)CCCCC(C)C | 160.242 | 45.6089 | -0.2434 | 2 | 3 | 22 | 58.28 |
|
CON=C(N)CS(C)(=O)=O | CON=C(N)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 38.3422 | -1.0504 | 4 | 1 | 20 | 81.75 |
|
CN1SC=C(CCO)C1=O | Cn1scc(CCO)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.3498 | -0.0184 | 4 | 1 | 19 | 42.23 |
CCC(C)CS(=O)(=O)C#N | CCC(C)CS(=O)(=O)C#N | true | CCC(C)CC(C)(C)CC | 161.226 | 38.8548 | 0.92838 | 3 | 0 | 21 | 57.93 |
|
CCC1C(CS1(=O)=O)NC | CCC1C(NC)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
NCC1NC2=C(O)SC=C12 | NCC1Nc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 156.21 | 41.4019 | 0.879 | 4 | 3 | 18 | 58.28 |
NC(=S)NC1CNC1C=C | C=CC1NCC1NC(N)=S | false | CCC1CCC1CC(C)C | C1CNC1 | 157.242 | 45.6968 | -0.654 | 2 | 3 | 21 | 50.08 |
C=CC12OC1C=CS2(=O)=O | C=CC12OC1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CC2OC21 | 158.178 | 35.8608 | 0.2096 | 3 | 0 | 16 | 46.67 |
O=S1(=O)NCC(CN1)C#C | C#CC1CNS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)NCCCN1 | 160.198 | 37.2482 | -1.3266 | 2 | 2 | 18 | 58.2 |
CCCOCC1=NC=CS1 | CCCOCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.238 | 42.061 | 2.0697 | 3 | 0 | 21 | 22.12 |
CN1C(N)=CS(=O)(=O)C1=O | CN1C(=O)S(=O)(=O)C=C1N | false | CC1CC(C)(C)C(C)C1C | O=C1NC=CS1(=O)=O | 162.17 | 34.3492 | -0.7758 | 4 | 1 | 16 | 80.47 |
CC=CC1=C(Cl)C=C(O)O1 | CC=Cc1oc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 158.584 | 40.0908 | 2.6717 | 2 | 1 | 17 | 33.37 |
O=C1C=CC2N1CS2(=O)=O | O=C1C=CC2N1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1C=CC2N1CS2(=O)=O | 159.166 | 33.5608 | -0.9032 | 3 | 0 | 15 | 54.45 |
CC=CC1(C)CNS1(=O)=O | CC=CC1(C)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CC1=NSN=C1C(N)CO | Cc1nsnc1C(N)CO | false | CCC(C)C1CCCC1C | c1cnsn1 | 159.214 | 38.6602 | -0.16138 | 5 | 2 | 19 | 72.03 |
CC1=CC2=C(C1)SNC2=O | CC1=Cc2c(s[nH]c2=O)C1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2c1C=CC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
NC1=C2NS(=O)(=O)C2=CO1 | Nc1occ2c1NS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Nc2cocc21 | 160.154 | 33.9289 | -0.024 | 4 | 2 | 14 | 85.33 |
CC1=CC2=C(SC=N2)N1O | Cc1cc2ncsc2n1O | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
NC1=NSC=C1C(=C)C#N | C=C(C#N)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 151.194 | 41.1734 | 1.26208 | 4 | 1 | 15 | 62.7 |
NN(C(C=C)C=C)C(N)=S | C=CC(C=C)N(N)C(N)=S | false | CCC(CC)C(C)C(C)C | 157.242 | 46.9938 | 0.1463 | 2 | 2 | 21 | 55.28 |
|
NCC1=CSC(=O)N1C=N | N=Cn1c(CN)csc1=O | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 157.198 | 40.6521 | -0.17633 | 5 | 2 | 17 | 71.87 |
ONC(=S)NC1(CC1)C=C | C=CC1(NC(=S)NO)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 158.226 | 42.8179 | 0.5583 | 2 | 3 | 20 | 44.29 |
CCC(C)(C)S(=O)(=O)NC | CCC(C)(C)S(=O)(=O)NC | true | CCC(C)(C)C(C)(C)CC | 165.258 | 42.3495 | 0.7242 | 2 | 1 | 25 | 46.17 |
|
NCC1=NNS(=O)(=O)C1=C | C=C1C(CN)=NNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=NNS1(=O)=O | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
C1C2CC1C1=NSN=C1C2 | C1c2nsnc2C2CC1C2 | false | C1CC2CC3CC(C3)C2C1 | C1c2nsnc2C2CC1C2 | 152.222 | 39.078 | 1.5878 | 3 | 0 | 18 | 25.78 |
CCCC1=CSC(NC)=N1 | CCCc1csc(NC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
S=C1NCC2CCC(C2)N1 | S=C1NCC2CCC(C2)N1 | true | CC1CCC2CCC(C1)C2 | S=C1NCC2CCC(C2)N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
O=S1(=O)CON=CC1C#C | C#CC1C=NOCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=NOC1 | 159.166 | 35.9848 | -0.6235 | 4 | 0 | 15 | 55.73 |
CC(C#C)C1=NNSC1=O | C#CC(C)c1n[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cn[nH]s1 | 154.194 | 39.9827 | 0.5681 | 3 | 1 | 16 | 45.75 |
C=CC1CS(=O)(=O)C2CN12 | C=CC1CS(=O)(=O)C2CN12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCN2CC21 | 159.21 | 38.2658 | -0.3889 | 3 | 0 | 19 | 37.15 |
ClC1=CN(N=C)N=CC1=O | C=Nn1cc(Cl)c(=O)cn1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]nc1 | 157.56 | 38.454 | 0.3604 | 4 | 0 | 14 | 47.25 |
O=S1(=O)CCNCCCO1 | O=S1(=O)CCNCCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCNCCCO1 | 165.214 | 37.2255 | -0.6739 | 4 | 1 | 21 | 55.4 |
CCC(C)NC1=NSC=C1 | CCC(C)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.254 | 45.4897 | 2.3535 | 3 | 1 | 22 | 24.92 |
CC(C)=C1CCOS1(=O)=O | CC(C)=C1CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1CCOS1(=O)=O | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
CC1=CSC(CC=O)=C1Cl | Cc1csc(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.652 | 43.834 | 2.45132 | 2 | 0 | 17 | 17.07 |
CC1CC(CS1(=O)=O)C=O | CC1CC(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
CN1C=CC(Cl)=C(N)C1=O | Cn1ccc(Cl)c(N)c1=O | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 158.588 | 41.1054 | 0.6209 | 3 | 1 | 17 | 48.02 |
CC(=N)N=C1NC(O)=CS1 | CC(=N)N=c1[nH]c(O)cs1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.2982 | 0.67967 | 3 | 3 | 17 | 72.23 |
CC(=C)C1CCNS1(=O)=O | C=C(C)C1CCNS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
NC(=O)CCC1=NN=CS1 | NC(=O)CCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 157.198 | 37.4244 | -0.044 | 4 | 1 | 17 | 68.87 |
CC1=NSC(=O)N1C1CC1 | Cc1nsc(=O)n1C1CC1 | false | CC1CCC(C)C1C1CC1 | O=c1sncn1C1CC1 | 156.21 | 39.382 | 0.94812 | 4 | 0 | 18 | 34.89 |
O=S1(=O)CC(C#N)C1C#C | C#CC1C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 155.178 | 35.5108 | -0.44362 | 3 | 0 | 15 | 57.93 |
CC1=C(C(N)=N)C(N)=CS1 | Cc1scc(N)c1C(=N)N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 155.226 | 44.4845 | 0.92279 | 3 | 3 | 19 | 75.89 |
CN1SC(=NCC=C)N=C1 | C=CCN=c1ncn(C)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 155.226 | 41.712 | 0.5683 | 4 | 0 | 19 | 30.18 |
OCC1=CN2N=CN=C2S1 | OCc1cn2ncnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccn2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
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