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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(Cl)C(=O)ON1C=C | C=Cn1oc(=O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]o1 | 159.572 | 39.102 | 1.50362 | 3 | 0 | 16 | 35.14 |
NN=C1OC=C(Cl)C=C1N | NN=c1occ(Cl)cc1N | false | CCC1CCC(C)CC1C | N=c1cccco1 | 159.576 | 37.8808 | 0.2896 | 4 | 2 | 16 | 77.54 |
NCC1CNS(=O)(=O)OC1 | NCC1CNS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NCCCO1 | 166.202 | 35.4189 | -1.5741 | 4 | 2 | 20 | 81.42 |
CC1NCC2=C1SC(N)=N2 | CC1NCc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CNC2 | 155.226 | 41.7811 | 0.8895 | 4 | 2 | 19 | 50.94 |
C=CC=COS(=O)(=O)C#C | C#CS(=O)(=O)OC=CC=C | false | CCCCCC(C)(C)CC | 158.178 | 38.1748 | 0.6232 | 3 | 0 | 16 | 43.37 |
|
COC1=C(C)N=C(S1)C#N | COc1sc(C#N)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 38.118 | 1.3318 | 4 | 0 | 16 | 45.91 |
CC(=C)CN1SC=NC1=N | C=C(C)Cn1scnc1=N | false | CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 155.226 | 40.7727 | 1.00017 | 4 | 1 | 19 | 41.67 |
CN1CC1S(=O)(=O)C1CN1 | CN1CC1S(=O)(=O)C1CN1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CN1)C1CN1 | 162.214 | 37.1285 | -1.398 | 4 | 1 | 20 | 59.09 |
CN1CC(C#C)N(N)C1=S | C#CC1CN(C)C(=S)N1N | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 155.226 | 43.8754 | -0.6058 | 2 | 1 | 19 | 32.5 |
CCC(=N)NS(=O)(=O)OC | CCC(=N)NS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 166.202 | 37.0822 | -0.14553 | 4 | 2 | 20 | 79.25 |
|
CC1C2CC=CN2S1(=O)=O | CC1C2CC=CN2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CC=CN21 | 159.21 | 37.7658 | 0.3063 | 2 | 0 | 19 | 37.38 |
C(CC1=CSN=N1)N1CC1 | c1snnc1CCN1CC1 | false | C1CCC(CCC2CC2)C1 | c1snnc1CCN1CC1 | 155.226 | 40.053 | 0.3962 | 4 | 0 | 19 | 28.79 |
CN1C2=C(O)C(Cl)=C1C=C2 | Cn1c2ccc1c(Cl)c2O | false | CC1C(C)C2CCC1C2C | c1cc2ccc1[nH]2 | 155.584 | 40.7798 | 1.9751 | 2 | 1 | 16 | 25.16 |
O=COC1=CSN=C1C#C | C#Cc1nscc1OC=O | false | CCCC1CCCC1CC | c1cnsc1 | 153.162 | 36.741 | 0.6596 | 4 | 0 | 13 | 39.19 |
CC1=NSC(=N1)C1COC1 | Cc1nsc(C2COC2)n1 | false | CC1CCC(C2CCC2)C1 | c1nsc(C2COC2)n1 | 156.21 | 38.206 | 0.96032 | 4 | 0 | 18 | 35.01 |
OC1C2CC2S(=O)(=O)C1O | O=S1(=O)C(O)C(O)C2CC21 | false | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CC21 | 164.182 | 32.8284 | -1.5174 | 4 | 2 | 18 | 74.6 |
O=S1(=O)C2CC1N1CC2C1 | O=S1(=O)C2CC1N1CC2C1 | true | CC1(C)C2CC1C1CC2C1 | O=S1(=O)C2CC1N1CC2C1 | 159.21 | 36.1758 | -0.555 | 3 | 0 | 19 | 37.38 |
O=S1(=O)C2CCNCC1O2 | O=S1(=O)C2CCNCC1O2 | true | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CCNCC1O2 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CC(O)CC1CS(=O)(=O)O1 | CC(O)CC1CS(=O)(=O)O1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
N=CN1C2C=CS(=O)(=O)C12 | N=CN1C2C=CS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2NC21 | 158.182 | 36.2585 | -0.45413 | 3 | 1 | 16 | 61 |
NC(=S)N1N=CC=C1C=C | C=Cc1ccnn1C(N)=S | false | CCC1CCCC1C(C)C | c1cn[nH]c1 | 153.21 | 44.5014 | 0.6178 | 3 | 1 | 17 | 43.84 |
CC1(N)C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1(C)N | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 72.19 |
OC1=C(Cl)C2=C(S1)C=CC2 | Oc1sc2c(c1Cl)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cc2sccc2C1 | 172.636 | 43.7318 | 2.6764 | 2 | 1 | 15 | 20.23 |
C1NC2=NSC=C2OC=C1 | C1=COc2csnc2NC1 | false | C1CCC2CCCC2CC1 | C1=COc2csnc2NC1 | 154.194 | 40.3717 | 1.4611 | 4 | 1 | 16 | 34.15 |
CCONS(=O)(=O)NC=C | C=CNS(=O)(=O)NOCC | false | CCCCC(C)(C)CCC | 166.202 | 37.0142 | -0.4946 | 3 | 2 | 20 | 67.43 |
|
NCS(=O)(=O)N1CCCC1 | NCS(=O)(=O)N1CCCC1 | true | CCC(C)(C)C1CCCC1 | C1CCNC1 | 164.23 | 38.7812 | -0.6718 | 3 | 1 | 22 | 63.4 |
C1CC2=C(CCO1)C=CS2 | c1cc2c(s1)CCOCC2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)CCOCC2 | 154.234 | 42.546 | 1.8633 | 2 | 0 | 20 | 9.23 |
CCC=C1COS(=O)(=O)C1 | CCC=C1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | C=C1COS(=O)(=O)C1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
NC1=C(SN=C1CO)C#C | C#Cc1snc(CO)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.194 | 40.3842 | 0.1989 | 4 | 2 | 16 | 59.14 |
COC1=C(N=C(N)S1)C#C | C#Cc1nc(N)sc1OC | false | CCC1CC(C)CC1CC | c1cscn1 | 154.194 | 41.0134 | 0.7152 | 4 | 1 | 16 | 48.14 |
ClC1=CN(C=N)C=NC1=O | N=Cn1cnc(=O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 157.56 | 37.6887 | 0.35187 | 4 | 1 | 14 | 58.74 |
CN1C(=O)SN(C=C)C1=N | C=Cn1sc(=O)n(C)c1=N | false | CCC1CC(C)C(C)C1C | N=c1[nH]sc(=O)[nH]1 | 157.198 | 39.7917 | -0.17173 | 5 | 1 | 17 | 50.78 |
NC(=S)N(O)CC1(N)CC1 | NC(=S)N(O)CC1(N)CC1 | true | CC(C)C(C)CC1(C)CC1 | C1CC1 | 161.23 | 41.4303 | -0.5875 | 3 | 3 | 21 | 75.51 |
COC1CC1C1=NC=NS1 | COC1CC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CC2)n1 | 156.21 | 38.064 | 1.0404 | 4 | 0 | 18 | 35.01 |
CC(=O)CNC1=CSN=N1 | CC(=O)CNc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 157.198 | 39.0797 | 0.539 | 5 | 1 | 17 | 54.88 |
CCC1=CC2=C(S1)C=NO2 | CCc1cc2oncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2oncc2s1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
NN(CCC=C)C(=S)NO | C=CCCN(N)C(=S)NO | false | CCCCC(C)C(C)CC | 161.23 | 43.2276 | 0.0019 | 3 | 3 | 21 | 61.52 |
|
CCC1=C(N)SC(N)=C1C | CCc1c(N)sc(N)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.254 | 47.2588 | 1.78332 | 3 | 2 | 22 | 52.04 |
CC1=NSC=C1C(=O)C=O | Cc1nscc1C(=O)C=O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.178 | 37.2455 | 0.83312 | 4 | 0 | 15 | 47.03 |
O=S1(=O)NC2CN3CC3C12 | O=S1(=O)NC2CN3CC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)NC2CN3CC3C21 | 160.198 | 34.9925 | -1.6456 | 3 | 1 | 18 | 49.18 |
CC1=C(SC=C1CO)C#N | Cc1c(CO)csc1C#N | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 39.6938 | 1.4205 | 3 | 1 | 17 | 44.02 |
CC1NC2C(O)C1S2(=O)=O | CC1NC2C(O)C1S2(=O)=O | true | CC1CC2C(C)C1C2(C)C | O=S1(=O)C2CNC1C2 | 163.198 | 35.1003 | -1.5379 | 4 | 2 | 19 | 66.4 |
ONS(=O)(=O)C(=C)C1CC1 | C=C(C1CC1)S(=O)(=O)NO | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 163.198 | 35.706 | 0.2187 | 3 | 2 | 19 | 66.4 |
CNC1=C(CN)NC(=O)S1 | CNc1sc(=O)[nH]c1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.214 | 42.3778 | -0.0632 | 4 | 3 | 19 | 70.91 |
C=C1OC2=CSC=C2N=C1 | C=C1C=Nc2cscc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Nc2cscc2O1 | 151.19 | 42.239 | 2.3565 | 3 | 0 | 15 | 21.59 |
COC1=C2CC(N)C2=CS1 | COc1scc2c1CC2N | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 155.222 | 41.5034 | 1.3126 | 3 | 1 | 19 | 35.25 |
C=C1CCOS(=O)(=O)CC1 | C=C1CCOS(=O)(=O)CC1 | true | CC1CCCC(C)(C)CC1 | C=C1CCOS(=O)(=O)CC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CCC1=C(Cl)C(=N)N(N)S1 | CCc1sn(N)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 177.66 | 42.7021 | 0.95867 | 4 | 2 | 18 | 54.8 |
CNS(=O)(=O)C(=C)C=CC | C=C(C=CC)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 |
|
O=S1(=O)NCC2=NNCC12 | O=S1(=O)NCC2=NNCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2=NNCC21 | 161.186 | 36.1482 | -1.7528 | 4 | 2 | 17 | 70.56 |
CC1(N)CNS(=O)(=O)C1=C | C=C1C(C)(N)CNS1(=O)=O | false | CC1C(C)(C)CCC1(C)C | C=C1CCNS1(=O)=O | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC12CC1CC1=NSC=C21 | CC12CC1Cc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1CC1C2 | 151.234 | 41.277 | 1.9768 | 2 | 0 | 19 | 12.89 |
O=C1SN=C2CC3CN3N12 | O=c1snc2n1N1CC1C2 | false | CC1CCC2CC3CC3C12 | O=c1snc2n1N1CC1C2 | 155.182 | 36.95 | -0.8189 | 5 | 0 | 15 | 37.9 |
O=S1(=O)CC2COC=CC12 | O=S1(=O)CC2COC=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2COC=CC21 | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 43.37 |
NC(=N)C1=CC=C(Cl)C=C1 | N=C(N)c1ccc(Cl)cc1 | false | CC1CCC(C(C)C)CC1 | c1ccccc1 | 154.6 | 42.4681 | 1.62407 | 1 | 2 | 17 | 49.87 |
O=S1(=O)CC(CC=C1)C#N | N#CC1CC=CS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 157.194 | 36.6468 | 0.45838 | 3 | 0 | 17 | 57.93 |
OC1=C2C(CC2=CS1)C=C | C=CC1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 152.218 | 42.6258 | 2.2794 | 2 | 1 | 18 | 20.23 |
CN1NS(=O)(=O)CC1CO | CN1NS(=O)(=O)CC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCNN1 | 166.202 | 35.5593 | -1.8729 | 4 | 2 | 20 | 69.64 |
CN1C=CN=C(C)NC1=S | CC1=NC=CN(C)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CN=CN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CC1CC1CCS(N)(=O)=O | CC1CC1CCS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 163.242 | 39.8622 | 0.321 | 2 | 1 | 23 | 60.16 |
O=C1NSN=C1NCC#C | C#CCNc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 155.182 | 40.0574 | -0.1235 | 4 | 2 | 15 | 57.78 |
C#CC=COC1=NSN=N1 | C#CC=COc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 153.166 | 36.305 | 0.4588 | 5 | 0 | 13 | 47.9 |
CCC(=N)N1CCNC1=S | CCC(=N)N1CCNC1=S | true | CCC(C)C1CCCC1C | S=C1NCCN1 | 157.242 | 45.3244 | 0.56377 | 2 | 2 | 21 | 39.12 |
CC1=COC2=C1C(C)=CS2 | Cc1coc2scc(C)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
CC1(CS(=O)(=O)C1)C1CO1 | CC1(C2CO2)CS(=O)(=O)C1 | false | CC1(C)CC(C)(C2CC2)C1 | O=S1(=O)CC(C2CO2)C1 | 162.21 | 36.5008 | -0.1801 | 3 | 0 | 20 | 46.67 |
O=C1SC=CN1CCC#C | C#CCCn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 153.206 | 42.029 | 0.9331 | 3 | 0 | 17 | 22 |
CC1(O)CC1C1=NN=NS1 | CC1(O)CC1c1nnns1 | false | CC1(C)CC1C1CCCC1 | C1CC1c1nnns1 | 157.198 | 35.6858 | 0.1714 | 5 | 1 | 17 | 58.9 |
CC12OC(CC1=O)S2(=O)=O | CC12OC(CC1=O)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=C1CC2OC1S2(=O)=O | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
CN1CCCN(C)C(=S)N1 | CN1CCCN(C)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 159.258 | 45.6107 | 0.0432 | 2 | 1 | 23 | 18.51 |
CCC(O)CCS(N)(=O)=O | CCC(O)CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 167.23 | 38.889 | -0.5641 | 3 | 2 | 23 | 80.39 |
|
NC1=CN=C(C=C1Cl)C#C | C#Cc1cc(Cl)c(N)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 152.584 | 41.5944 | 1.2985 | 2 | 1 | 15 | 38.91 |
NC1C=CC2=CSC(N)=C12 | Nc1scc2c1C(N)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2cscc2C1 | 152.222 | 44.6938 | 1.3569 | 3 | 2 | 18 | 52.04 |
CC(O)(C#C)S(=O)(=O)C#N | C#CC(C)(O)S(=O)(=O)C#N | false | CCC(C)(C)C(C)(C)CC | 159.166 | 33.9896 | -0.77602 | 4 | 1 | 15 | 78.16 |
|
CCC(N)=CS(=O)(=O)NC | CCC(N)=CS(=O)(=O)NC | true | CCC(C)CC(C)(C)CC | 164.23 | 40.5409 | -0.2543 | 3 | 2 | 22 | 72.19 |
|
ClC1=CC=C(NC=O)N=C1 | O=CNc1ccc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1ccncc1 | 156.572 | 38.9337 | 1.3033 | 2 | 1 | 15 | 41.99 |
CN=C(CN)NS(C)(=O)=O | CN=C(CN)NS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 165.218 | 40.3929 | -1.4774 | 4 | 2 | 21 | 84.55 |
|
CC=C(C(O)=O)S(C)(=O)=O | CC=C(C(=O)O)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.182 | 36.2366 | 0.0194 | 3 | 1 | 18 | 71.44 |
|
CC1CC1S(=O)(=O)C(N)=N | CC1CC1S(=O)(=O)C(=N)N | false | CC1CC1C(C)(C)C(C)C | C1CC1 | 162.214 | 38.4029 | -0.29693 | 3 | 2 | 20 | 84.01 |
CCC(=NO)N(C)C(N)=S | CCC(=NO)N(C)C(N)=S | true | CCC(CC)C(C)C(C)C | 161.23 | 44.0609 | 0.3595 | 3 | 2 | 21 | 61.85 |
|
CC=CCN1SN=CC1=N | CC=CCn1sncc1=N | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 155.226 | 40.7727 | 1.00017 | 4 | 1 | 19 | 41.67 |
CC(N)(CO)CS(N)(=O)=O | CC(N)(CO)CS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 168.218 | 37.6524 | -2.0154 | 4 | 3 | 22 | 106.41 |
|
COC1=NNS(=O)(=O)C1C | COC1=NNS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
CN1C=C(Cl)C(O)=C1C#C | C#Cc1c(O)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.584 | 40.0228 | 1.3654 | 2 | 1 | 16 | 25.16 |
O=C1C2C3NC1S(=O)(=O)C23 | O=C1C2C3NC1S(=O)(=O)C32 | false | CC1C2C3CC1C(C)(C)C32 | O=C1C2C3NC1S(=O)(=O)C32 | 159.166 | 31.9165 | -1.7198 | 4 | 1 | 15 | 63.24 |
C=C1CNC(=S)N(C1)C=N | C=C1CNC(=S)N(C=N)C1 | false | CCC1CC(C)CCC1C | C=C1CNC(=S)NC1 | 155.226 | 45.2304 | 0.33977 | 2 | 2 | 19 | 39.12 |
NC1=C2C(NC2=CS1)C#N | N#CC1Nc2csc(N)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 151.194 | 40.7081 | 1.32048 | 4 | 2 | 15 | 61.84 |
O=CCC1=C(SN=C1)C#N | N#Cc1sncc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 36.597 | 0.75618 | 4 | 0 | 14 | 53.75 |
CNCC1=C(N)C(Cl)=CS1 | CNCc1scc(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.672 | 46.5051 | 1.7031 | 3 | 2 | 19 | 38.05 |
CC1C2COS(=O)(=O)C12C | CC1C2COS(=O)(=O)C12C | true | CC1C2CCC(C)(C)C12C | O=S1(=O)OCC2CC21 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
O=S1(=O)C=CNC11CCC1 | O=S1(=O)C=CNC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=CNC12CCC2 | 159.21 | 37.7775 | 0.3558 | 3 | 1 | 19 | 46.17 |
CC1=CCC(=C)CS1(=O)=O | C=C1CC=C(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CC=CS(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
OCC1=CSC2=C1C=NS2 | OCc1csc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 171.246 | 43.4198 | 1.8501 | 4 | 1 | 15 | 33.12 |
CCC1=CC(O)CS1(=O)=O | CCC1=CC(O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
NC1=CC(Cl)=C(CC=C)S1 | C=CCc1sc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 173.668 | 47.6424 | 2.7122 | 2 | 1 | 18 | 26.02 |
CC1CN1C1COS1(=O)=O | CC1CN1C1COS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)OCC1N1CC1 | 163.198 | 34.8278 | -0.6234 | 4 | 0 | 19 | 46.38 |
CC1=C(OC=C)N=C(N)S1 | C=COc1nc(N)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 42.0884 | 1.55602 | 4 | 1 | 18 | 48.14 |
NC1C(=O)N2C1=CSC2=N | N=c1scc2n1C(=O)C2N | false | CC1CCC2C(C)C(C)C12 | N=c1scc2n1C(=O)C2 | 155.182 | 35.7186 | -0.31733 | 5 | 2 | 15 | 71.87 |
CC(C=O)N1SC=CC1=N | CC(C=O)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 156.21 | 38.9387 | 0.78897 | 4 | 1 | 18 | 45.85 |
NN1C=C(Cl)C2=C1C=CN2 | Nn1cc(Cl)c2[nH]ccc21 | false | CC1CC(C)C2CCCC12 | c1cc2[nH]ccc2[nH]1 | 155.588 | 41.4491 | 1.3366 | 2 | 2 | 16 | 46.74 |
NC(=S)N(O)C1=CC=CC1 | NC(=S)N(O)C1=CC=CC1 | true | CC(C)C(C)C1CCCC1 | C1=CCC=C1 | 156.21 | 42.2509 | 0.765 | 2 | 2 | 18 | 49.49 |
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