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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CN2CC(C2)ON1 | O=S1(=O)CN2CC(C2)ON1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CN2CC(C2)ON1 | 164.186 | 33.3685 | -1.5073 | 4 | 1 | 18 | 58.64 |
CN1CC(O)C2CN2C1=S | CN1CC(O)C2CN2C1=S | true | CC1CC(C)C2CC2C1C | S=C1NCCC2CN12 | 158.226 | 41.7288 | -0.7382 | 2 | 1 | 20 | 26.48 |
CCS(=O)(=O)NCCC=O | CCS(=O)(=O)NCCC=O | true | CCCCCC(C)(C)CC | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 |
|
CC(=C)COCS(C)(=O)=O | C=C(C)COCS(C)(=O)=O | false | CC(C)CCCC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 |
|
NC1CC2=C(SN=N2)C1=C | C=C1c2snnc2CC1N | false | CC1CC2CCCC2C1C | C=C1CCc2nnsc21 | 153.21 | 40.6224 | 0.4347 | 4 | 1 | 17 | 51.8 |
CC1=NN=C(S1)C(C)(C)O | Cc1nnc(C(C)(C)O)s1 | false | CC1CCC(C(C)(C)C)C1 | c1nncs1 | 158.226 | 39.8908 | 1.07392 | 4 | 1 | 20 | 46.01 |
CC1CC(C1)S(=O)(=O)C#C | C#CS(=O)(=O)C1CC(C)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 158.222 | 39.9388 | 0.7904 | 2 | 0 | 20 | 34.14 |
CC(=O)C=CCS(N)(=O)=O | CC(=O)C=CCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 |
|
NCC1=NSC2=C1OCC2 | NCc1nsc2c1OCC2 | false | CCC1CCC2CCCC12 | c1nsc2c1OCC2 | 156.21 | 39.2044 | 0.5367 | 4 | 1 | 18 | 48.14 |
CC1=C(NC(=O)S1)C1CN1 | Cc1sc(=O)[nH]c1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]c(C2CN2)cs1 | 156.21 | 40.4204 | 0.38912 | 3 | 2 | 18 | 54.8 |
CNC(CN)C1=CSN=C1 | CNC(CN)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.242 | 42.9691 | 0.3623 | 4 | 2 | 21 | 50.94 |
CC1=CN=NC2=C1C=CS2 | Cc1cnnc2sccc12 | false | CC1CCCC2CCCC12 | c1cc2ccsc2nn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
O=S1(=O)CC=C(O1)C1CC1 | O=S1(=O)CC=C(C2CC2)O1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC=C(C2CC2)O1 | 160.194 | 35.6788 | 0.6403 | 3 | 0 | 18 | 43.37 |
CNNC(=O)C1=CN=CS1 | CNNC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 38.6399 | 0.0073 | 4 | 2 | 17 | 54.02 |
CC#CS(=O)(=O)CCC#C | C#CCCS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 156.206 | 40.6868 | 0.4053 | 2 | 0 | 18 | 34.14 |
|
ON=C1SC=C2CC=CN12 | ON=c1scc2n1C=CC2 | false | CCC1CCC2CCCC12 | N=c1scc2n1C=CC2 | 154.194 | 38.6925 | 0.8663 | 4 | 1 | 16 | 37.52 |
NC(=CC=O)C1=CN=CS1 | NC(=CC=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 40.3424 | 0.6416 | 4 | 1 | 16 | 55.98 |
CCC1=C(NC)NC(=O)S1 | CCc1sc(=O)[nH]c1NC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 158.226 | 43.8644 | 1.0405 | 3 | 2 | 20 | 44.89 |
CC(C(N)=O)C1=CN=CS1 | CC(C(N)=O)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 156.21 | 39.7234 | 0.7319 | 3 | 1 | 18 | 55.98 |
O=C1NC2=C(CN3CC23)S1 | O=c1[nH]c2c(s1)CN1CC21 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)CN1CC21 | 154.194 | 38.0907 | 0.3067 | 3 | 1 | 16 | 35.87 |
CC(C=C)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)C=C | false | CCCC(C)(C)C(C)CC | 158.222 | 42.2788 | 0.6089 | 2 | 0 | 20 | 34.14 |
|
N=C1NN=C(S1)C=CC=O | N=c1[nH]nc(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 155.182 | 37.4174 | 0.16277 | 4 | 2 | 15 | 69.6 |
CC1=CC2=C(NC(N)=C2)S1 | Cc1cc2cc(N)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
O=S1(=O)CC(CNN1)C#C | C#CC1CNNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 160.198 | 37.2482 | -1.3266 | 3 | 2 | 18 | 58.2 |
O=S1(=O)N=CC2=C1OCC2 | O=S1(=O)N=CC2=C1OCC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)N=CC2=C1OCC2 | 159.166 | 35.0068 | 0.0325 | 3 | 0 | 15 | 55.73 |
CCCOS(=O)(=O)NC=N | CCCOS(=O)(=O)NC=N | true | CCCCC(C)(C)CCC | 166.202 | 37.0822 | -0.14553 | 4 | 2 | 20 | 79.25 |
|
C=CC=CN1SC=CC1=O | C=CC=Cn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 153.206 | 44.106 | 1.5665 | 3 | 0 | 17 | 22 |
O=S1(=O)C2CC2CC11CO1 | O=S1(=O)C2CC2CC12CO2 | false | CC1(C)C2CC2CC12CC2 | O=S1(=O)C2CC2CC12CO2 | 160.194 | 34.1148 | -0.0801 | 3 | 0 | 18 | 46.67 |
C=NNC(=S)NCC1CO1 | C=NNC(=S)NCC1CO1 | true | CCCC(C)CCC1CC1 | C1CO1 | 159.214 | 43.0254 | -0.5351 | 3 | 2 | 19 | 48.95 |
CCN1N=C(C)C(Cl)=C1N | CCn1nc(C)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 159.62 | 42.0604 | 1.44702 | 3 | 1 | 20 | 43.84 |
OC(=O)C1=NSC(C=C)=C1 | C=Cc1cc(C(=O)O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.178 | 39.1643 | 1.4843 | 3 | 1 | 15 | 50.19 |
CCON1C=C(C)SC1=N | CCOn1cc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 158.226 | 40.0217 | 0.78599 | 4 | 1 | 20 | 38.01 |
CC=C(C)CCS(C)(=O)=O | CC=C(C)CCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 |
|
NC(C1CO1)C1=CSC=N1 | NC(c1cscn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CO2)cs1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 51.44 |
O=S1(=O)CC2OC2C2NC12 | O=S1(=O)CC2OC2C2NC21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)CC2OC2C2NC21 | 161.182 | 33.1595 | -1.5199 | 4 | 1 | 17 | 68.61 |
O=S1(=O)CN2CC2CCO1 | O=S1(=O)CN2CC2CCO1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CN2CC2CCO1 | 163.198 | 34.8498 | -0.6218 | 4 | 0 | 19 | 46.38 |
CC(C)=CC1=NSC(O)=C1 | CC(C)=Cc1cc(O)sn1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
NC(=S)NOC(C=C)C#C | C#CC(C=C)ONC(N)=S | false | CCC(CC)CCC(C)C | 156.21 | 43.8241 | -0.061 | 2 | 2 | 18 | 47.28 |
|
NC1=C2N(CC2=CS1)C=O | Nc1scc2c1N(C=O)C2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 154.194 | 40.9784 | 0.8067 | 3 | 1 | 16 | 46.33 |
CC1=CC(Cl)=C(O1)C1CN1 | Cc1cc(Cl)c(C2CN2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(C2CN2)c1 | 157.6 | 39.1987 | 1.88572 | 2 | 1 | 18 | 35.08 |
CC1NC(=S)NC=C1C#N | CC1NC(=S)NC=C1C#N | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 153.21 | 42.0274 | 0.26008 | 2 | 2 | 17 | 47.85 |
CCCC=NOS(N)(=O)=O | CCCC=NOS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 37.5922 | -0.0076 | 4 | 1 | 20 | 81.75 |
|
CC1NC(=S)NC1(C)C=C | C=CC1(C)NC(=S)NC1C | false | CCC1(C)CC(C)CC1C | S=C1NCCN1 | 156.254 | 46.9334 | 0.7973 | 1 | 2 | 22 | 24.06 |
NCC=COC1=NC=NS1 | NCC=COc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 38.7314 | 0.3893 | 5 | 1 | 17 | 61.03 |
NCC(=C)C1=CSC=C1Cl | C=C(CN)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 173.668 | 47.4174 | 2.3734 | 2 | 1 | 18 | 26.02 |
NC(C=C)C1=CC(=N)SN1 | C=CC(N)c1cc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 155.226 | 41.6498 | 0.74147 | 3 | 3 | 19 | 65.66 |
CC1=CSC=C1C(=O)C#N | Cc1cscc1C(=O)C#N | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.19 | 38.9995 | 1.7628 | 3 | 0 | 15 | 40.86 |
CCN=C1SC(N)=CN1C | CCN=c1sc(N)cn1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.242 | 43.8064 | 0.5894 | 4 | 1 | 21 | 43.31 |
O=S1(=O)NN=CCCCO1 | O=S1(=O)NN=CCCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NN=CCCCO1 | 164.186 | 35.7335 | -0.383 | 4 | 1 | 18 | 67.76 |
CC#CC1=C(C)SC(N)=C1 | CC#Cc1cc(N)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 151.234 | 46.0204 | 2.01012 | 2 | 1 | 19 | 26.02 |
CCC1=C(Cl)C=CN1N=C | C=Nn1ccc(Cl)c1CC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 156.616 | 43.767 | 2.1676 | 2 | 0 | 19 | 17.29 |
C1CC2C1OC1=C2C=NS1 | c1nsc2c1C1CCC1O2 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1C1CCC1O2 | 153.206 | 38.505 | 1.7815 | 3 | 0 | 17 | 22.12 |
CCC1=C(N)SC(=C1)C#C | C#Cc1cc(CC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.234 | 46.0444 | 1.874 | 2 | 1 | 19 | 26.02 |
CC=CC=NNC(=S)NO | CC=CC=NNC(=S)NO | true | CCCCCCC(C)CC | 159.214 | 43.9619 | 0.4016 | 3 | 3 | 19 | 56.65 |
|
CCC1=C(N)C=C(CN)S1 | CCc1sc(CN)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.254 | 46.0008 | 1.3514 | 3 | 2 | 22 | 52.04 |
OC1=CC(Cl)=CC2=C1NC2 | Oc1cc(Cl)cc2c1NC2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CN2 | 155.584 | 40.4435 | 1.9711 | 2 | 2 | 16 | 32.26 |
CN1CC(=NNC1=S)C#C | C#CC1=NNC(=S)N(C)C1 | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 153.21 | 44.6317 | -0.2045 | 2 | 1 | 17 | 27.63 |
NC1(CNC1)C1=CC=CS1 | NC1(c2cccs2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2CNC2)c1 | 154.238 | 43.0541 | 0.5053 | 3 | 2 | 20 | 38.05 |
CCC(C)(N)S(=O)(=O)NC | CCC(C)(N)S(=O)(=O)NC | true | CCC(C)(C)C(C)(C)CC | 166.246 | 40.8629 | -0.3795 | 3 | 2 | 24 | 72.19 |
|
O=CN1CCC=CS1(=O)=O | O=CN1CCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCN1 | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
CCN(C(C)=C)C(=S)NO | C=C(C)N(CC)C(=S)NO | false | CCC(C)C(CC)C(C)C | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 |
|
CC1=C2C=C(O)SN2C=C1 | Cc1ccn2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CN(C(=O)CN)S(C)(=O)=O | CN(C(=O)CN)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 36.6682 | -1.6369 | 4 | 1 | 20 | 80.47 |
|
O=CCCS(=O)(=O)C1CO1 | O=CCCS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 63.74 |
C=CNS(=O)(=O)OC1CC1 | C=CNS(=O)(=O)OC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
C=CN1OS(=O)(=O)CN=C1 | C=CN1C=NCS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CN=CNO1 | 162.17 | 35.3998 | -0.3073 | 5 | 0 | 16 | 58.97 |
CC(N)CC=CS(N)(=O)=O | CC(N)CC=CS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 |
|
C=NN1CS(=O)(=O)C1C#C | C#CC1N(N=C)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 158.182 | 37.7958 | -0.7508 | 4 | 0 | 16 | 49.74 |
O=S1(=O)CC2=C(C1)OCC2 | O=S1(=O)CC2=C(C1)OCC2 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(C1)OCC2 | 160.194 | 36.2488 | 0.0892 | 3 | 0 | 18 | 43.37 |
CC12CCN1C(=S)N1CC21 | CC12CCN1C(=S)N1CC12 | false | CC1C2CC2C2(C)CCC12 | S=C1N2CCC2C2CN12 | 154.238 | 42.82 | 0.4335 | 1 | 0 | 20 | 6.25 |
O=C1NC(=NS1)C1CCN1 | O=c1[nH]c(C2CCN2)ns1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(C2CCN2)ns1 | 157.198 | 38.0954 | -0.1342 | 4 | 2 | 17 | 57.78 |
CS(=O)(=O)C1=COC(=O)C1 | CS(=O)(=O)C1=COC(=O)C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CC=CO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
C=CC1=COC2=NSN=C12 | C=Cc1coc2nsnc12 | false | CCC1CCC2CCCC12 | c1cc2nsnc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
C=NN1CS(=O)(=O)C1C=O | C=NN1CS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 162.17 | 35.0268 | -1.1851 | 5 | 0 | 16 | 66.81 |
C=C1C(=O)NC2=C1SN=C2 | C=C1C(=O)Nc2cnsc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Nc2cnsc21 | 152.178 | 39.7777 | 1.1084 | 3 | 1 | 14 | 41.99 |
NS(=O)(=O)CC#CCC#N | N#CCC#CCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 158.182 | 35.9802 | -0.80802 | 3 | 1 | 16 | 83.95 |
|
OC(C=O)=CC1=CSN=C1 | O=CC(O)=Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.178 | 38.7838 | 1.2409 | 4 | 1 | 15 | 50.19 |
CCC=C(C)C1=NN=CS1 | CCC=C(C)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
NCS(=O)(=O)OC(=C)C#C | C#CC(=C)OS(=O)(=O)CN | false | CCC(C)CC(C)(C)CC | 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 |
|
O=CC#CS(=O)(=O)C1CO1 | O=CC#CS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 63.74 |
O=CNC1=CN=C(S1)C#C | C#Cc1ncc(NC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.178 | 39.7357 | 0.6927 | 3 | 1 | 14 | 41.99 |
CC1CNC(C1)S(C)(=O)=O | CC1CNC(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 46.17 |
CC1=NC(=CS1)C(=O)C#C | C#CC(=O)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.19 | 40.0145 | 1.26742 | 3 | 0 | 15 | 29.96 |
NN=C(C#C)C1=NSC=C1 | C#CC(=NN)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 151.194 | 41.6714 | 0.4391 | 4 | 1 | 15 | 51.27 |
NCC(N)C1=CSC=C1O | NCC(N)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.226 | 41.9666 | 0.4122 | 4 | 3 | 20 | 72.27 |
CC12CC1NS(=O)(=O)OC2 | CC12COS(=O)(=O)NC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)NC2CC2CO1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
NC1=C(N)C=C(CCO)S1 | Nc1cc(CCO)sc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.226 | 43.9336 | 0.4473 | 4 | 3 | 20 | 72.27 |
O=C1NSC2=C1CCCC2 | O=c1[nH]sc2c1CCCC2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1CCCC2 | 155.222 | 41.5817 | 1.3152 | 2 | 1 | 19 | 32.86 |
CCNC1=C2COC2=CS1 | CCNc1scc2c1CO2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 155.222 | 42.8147 | 2.0723 | 3 | 1 | 19 | 21.26 |
NCC1ONC2=NSC=C12 | NCC1ONc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CON2 | 157.198 | 38.6171 | 0.5 | 5 | 2 | 17 | 60.17 |
NC1=CC2=C(S1)C(=O)C=C2 | Nc1cc2c(s1)C(=O)C=C2 | false | CC1CC2CCC(C)C2C1 | O=C1C=Cc2ccsc21 | 151.19 | 42.0959 | 1.5398 | 3 | 1 | 15 | 43.09 |
CC1CC2=CSC(O)=C2N1 | CC1Cc2csc(O)c2N1 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCN2 | 155.222 | 42.7725 | 1.8102 | 3 | 2 | 19 | 32.26 |
CC(N=C(C)N)S(C)(=O)=O | CC(N)=NC(C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.23 | 41.6022 | -0.2459 | 3 | 1 | 22 | 72.52 |
|
CC1=NC2=C(N1)SC=C2O | Cc1nc2c(O)csc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccsc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
NC(=S)N(N=C)C(=C)C#C | C#CC(=C)N(N=C)C(N)=S | false | CCC(C)C(CC)C(C)C | 153.21 | 46.1464 | 0.2945 | 2 | 1 | 17 | 41.62 |
|
CON1SC(C)=NC1=NC | CN=c1nc(C)sn1OC | false | CCC1CC(C)CC1CC | N=c1ncs[nH]1 | 159.214 | 38.832 | -0.15808 | 5 | 0 | 19 | 39.41 |
CC1(C=CNS1(=O)=O)C#C | C#CC1(C)C=CNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 157.194 | 38.4335 | -0.175 | 2 | 1 | 17 | 46.17 |
CCC(C)(O)C1=CSN=C1 | CCC(C)(O)c1cnsc1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 157.238 | 41.9758 | 1.7606 | 3 | 1 | 21 | 33.12 |
S=C1NC2=CC=CC22CN12 | S=C1NC2=CC=CC23CN13 | false | CC1CC2CCCC23CC13 | S=C1NC2=CC=CC23CN13 | 150.206 | 42.3937 | 0.3826 | 1 | 1 | 16 | 15.04 |
CN1CCC2CNC(=S)N12 | CN1CCC2CNC(=S)N21 | false | CC1CCC2CCC(C)C12 | S=C1NCC2CCNN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.51 |
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