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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=NC(C=C)=C(N)S1 | C=Cc1nc(OC)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.21 | 43.1694 | 1.3769 | 4 | 1 | 18 | 48.14 |
CN(C=O)N1CS(=O)(=O)C1 | CN(C=O)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 164.186 | 34.3198 | -1.365 | 4 | 0 | 18 | 57.69 |
CC1=CSC(NC=O)=C1C | Cc1csc(NC=O)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 43.4797 | 1.93324 | 2 | 1 | 19 | 29.1 |
O=CCCCC1=NC=CS1 | O=CCCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 41.116 | 1.6647 | 3 | 0 | 19 | 29.96 |
OCC1NC1C1=NSC=N1 | OCC1NC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)ns1 | 157.198 | 36.6595 | -0.4567 | 5 | 2 | 17 | 67.95 |
CN=C1SNC2=C1SC=C2 | CN=c1s[nH]c2ccsc12 | false | CCC1CCC2CCCC12 | N=c1s[nH]c2ccsc12 | 170.262 | 45.5397 | 1.8214 | 3 | 1 | 16 | 28.15 |
NCC(=C)C1=CC(Cl)=CO1 | C=C(CN)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 157.6 | 41.8064 | 1.9049 | 2 | 1 | 18 | 39.16 |
CNS(=O)(=O)C#CC#CC | CC#CC#CS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 157.194 | 39.2055 | -0.4802 | 2 | 1 | 17 | 46.17 |
|
O1C=CC2=CSN=C2N=C1 | C1=Cc2csnc2N=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2N=CO1 | 152.178 | 40.385 | 1.8038 | 4 | 0 | 14 | 34.48 |
CC1CC1N(N)S(N)(=O)=O | CC1CC1N(N)S(N)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 165.218 | 36.7026 | -1.226 | 3 | 2 | 21 | 89.42 |
CC1NCC1NC(=S)NO | CC1NCC1NC(=S)NO | true | CCC(C)CC1CCC1C | C1CNC1 | 161.23 | 41.9086 | -0.8 | 3 | 4 | 21 | 56.32 |
CCC1CC(C=C)S1(=O)=O | C=CC1CC(CC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 160.238 | 41.6008 | 1.1381 | 2 | 0 | 22 | 34.14 |
CCN=C1SC(C)=CN1C | CCN=c1sc(C)cn1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 156.254 | 44.131 | 1.31562 | 3 | 0 | 22 | 17.29 |
CN1CC(O)(CN)S1(=O)=O | CN1CC(O)(CN)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.554 | -2.0911 | 4 | 2 | 20 | 83.63 |
OC1=C(SN=C1)C#CC=C | C=CC#Cc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 151.19 | 40.8538 | 1.3862 | 3 | 1 | 15 | 33.12 |
CC=CCC=CS(N)(=O)=O | CC=CCC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 |
|
CCN=C(NC(N)=S)C=C | C=CC(=NCC)NC(N)=S | false | CCCC(CC)CC(C)C | 157.242 | 48.0941 | 0.424 | 2 | 2 | 21 | 50.41 |
|
NC1=C(Cl)C=C2OC=CN12 | Nc1c(Cl)cc2occn12 | false | CC1CC2CCCC2C1C | c1cc2occn2c1 | 156.572 | 39.0854 | 1.7679 | 3 | 1 | 15 | 43.57 |
C=CC12CC(OC1)S2(=O)=O | C=CC12COC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2COC1C2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
O=S1(=O)NCC=CCCO1 | O=S1(=O)NCC=CCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NCC=CCCO1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC1CC(O)C2=C1C=CS2 | CC1CC(O)c2sccc21 | false | CC1CC(C)C2CCCC12 | c1cc2c(s1)CCC2 | 154.234 | 42.3108 | 2.2887 | 2 | 1 | 20 | 20.23 |
NC1=CSC2=C1CC1CC21 | Nc1csc2c1CC1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1CC1C2 | 151.234 | 43.2834 | 1.9899 | 2 | 1 | 19 | 26.02 |
CNN=C1NC(=CS1)C#C | C#Cc1csc(=NNC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 153.21 | 41.2274 | 0.0926 | 3 | 2 | 17 | 40.18 |
NCC1=C(CC=C)SN=N1 | C=CCc1snnc1CN | false | CCCC1CCCC1CC | c1csnn1 | 155.226 | 41.7014 | 0.7253 | 4 | 1 | 19 | 51.8 |
NCC1(CS(=O)(=O)N1)C=C | C=CC1(CN)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 162.214 | 38.9049 | -1.1971 | 3 | 2 | 20 | 72.19 |
OCC1=C(CC#C)SC=N1 | C#CCc1scnc1CO | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 40.5738 | 0.8111 | 3 | 1 | 17 | 33.12 |
O=C1C=NSN1NCC#C | C#CCNn1sncc1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 155.182 | 39.4347 | -0.5185 | 5 | 1 | 15 | 46.92 |
CC#CC(N)C1=CSN=C1 | CC#CC(N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.222 | 42.4924 | 1.1662 | 3 | 1 | 18 | 38.91 |
CC(=C)CNC(=S)N1CC1 | C=C(C)CNC(=S)N1CC1 | false | CC(C)CCC(C)C1CC1 | C1CN1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.04 |
CC#CC1=CC(C)=C(N)S1 | CC#Cc1cc(C)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 151.234 | 46.0204 | 2.01012 | 2 | 1 | 19 | 26.02 |
COCC1=C(SN=C1)C#N | COCc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 37.542 | 1.16118 | 4 | 0 | 16 | 45.91 |
CC(C)NC1=CNC=C1Cl | CC(C)Nc1c[nH]cc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 158.632 | 44.5614 | 2.4884 | 1 | 2 | 21 | 27.82 |
C=CCS(=O)(=O)C(=O)C=C | C=CCS(=O)(=O)C(=O)C=C | true | CCCC(C)(C)C(C)CC | 160.194 | 39.1878 | 0.2998 | 3 | 0 | 18 | 51.21 |
|
C=CC1CN2SC=NC2=N1 | C=CC1CN2SC=NC2=N1 | true | CCC1CC2CCCC2C1 | C1=NC2=NCCN2S1 | 153.21 | 44.209 | 0.9027 | 4 | 0 | 17 | 27.96 |
OC1=C2SC(=N)NN2C=C1 | N=c1[nH]n2ccc(O)c2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]n2cccc2s1 | 155.182 | 37.1442 | 0.51397 | 4 | 3 | 15 | 64.28 |
CC(C)=NOS(=O)(=O)CN | CC(C)=NOS(=O)(=O)CN | true | CCC(C)(C)CCC(C)C | 166.202 | 37.8422 | -0.3552 | 5 | 1 | 20 | 81.75 |
|
COCS(=O)(=O)CC=CC | CC=CCS(=O)(=O)COC | false | CCCCC(C)(C)CCC | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 |
|
CCC1ONS(=O)(=O)C1N | CCC1ONS(=O)(=O)C1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCON1 | 166.202 | 35.1949 | -1.0856 | 4 | 2 | 20 | 81.42 |
CN(C)C1=C(N)SNC1=O | CN(C)c1c(N)s[nH]c1=O | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 159.214 | 43.6791 | 0.0846 | 4 | 2 | 19 | 62.12 |
NN=CCC1=C(O)C=NS1 | NN=CCc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 40.1622 | 0.3357 | 5 | 2 | 17 | 71.5 |
CS(=O)(=O)CNCCCO | CS(=O)(=O)CNCCCO | true | CCCCCCC(C)(C)C | 167.23 | 39.4163 | -1.0395 | 4 | 2 | 23 | 66.4 |
|
OC1CN2CC2CS1(=O)=O | O=S1(=O)CC2CN2CC1O | false | CC1CC2CC2CC1(C)C | O=S1(=O)CCN2CC2C1 | 163.198 | 35.1546 | -1.5826 | 4 | 1 | 19 | 57.38 |
CCC1=NSC=C1C(C)=O | CCc1nscc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.222 | 41.4965 | 1.9081 | 3 | 0 | 19 | 29.96 |
CCC1=CSC(=C1)N1CC1 | CCc1csc(N2CC2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)c1 | 153.25 | 45.91 | 2.1305 | 2 | 0 | 21 | 3.01 |
OC1=C2NN=CN2C=C1Cl | Oc1c(Cl)cn2cn[nH]c12 | false | CC1CC2CCCC2C1C | c1cc2[nH]ncn2c1 | 157.56 | 36.2175 | 1.0214 | 3 | 2 | 14 | 53.32 |
COC(C)C1=NSC=C1N | COC(C)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.9504 | 1.4327 | 4 | 1 | 20 | 48.14 |
CC1=C(C)CS(=O)(=O)CC1 | CC1=C(C)CS(=O)(=O)CC1 | true | CC1CCC(C)(C)CC1C | O=S1(=O)CC=CCC1 | 160.238 | 41.6448 | 1.1413 | 2 | 0 | 22 | 34.14 |
CNS(=O)(=O)C(O)C#CC | CC#CC(O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.198 | 37.4363 | -1.1227 | 3 | 2 | 19 | 66.4 |
|
NC1C2CC3=C(N=CS3)C12 | NC1C2Cc3scnc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)CC1CC21 | 152.222 | 40.0244 | 0.7399 | 3 | 1 | 18 | 38.91 |
CC1=CSC(CC=O)=C1N | Cc1csc(CC=O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 43.2364 | 1.38012 | 3 | 1 | 19 | 43.09 |
NCC1ONC(=S)NC=C1 | NCC1C=CNC(=S)NO1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCON1 | 159.214 | 41.9368 | -0.7633 | 3 | 3 | 19 | 59.31 |
CNC1=COC2=C1SN=C2 | CNc1coc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
OC1C2NC2CCS1(=O)=O | O=S1(=O)CCC2NC2C1O | false | CC1C2CC2CCC1(C)C | O=S1(=O)CCC2NC2C1 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 76.31 |
O=S1(=O)CC=CC2CN2N1 | O=S1(=O)CC=CC2CN2N1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC=CC2CN2N1 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
OC1=C2N=CC(=C)C2=CS1 | C=C1C=Nc2c1csc2O | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2cscc21 | 151.19 | 43.1698 | 2.1828 | 3 | 1 | 15 | 32.59 |
O=C(C1CC1)C1=CC=NS1 | O=C(c1ccns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1ccns1)C1CC1 | 153.206 | 39.1685 | 1.7358 | 3 | 0 | 17 | 29.96 |
CC1COC1S(=O)(=O)C#C | C#CS(=O)(=O)C1OCC1C | false | CCC(C)(C)C1CCC1C | C1COC1 | 160.194 | 36.6568 | -0.0157 | 3 | 0 | 18 | 43.37 |
O=S1(=O)CN2C3CC(C3)C12 | O=S1(=O)CN2C3CC(C3)C21 | false | CC1(C)CC2C3CC(C3)C21 | O=S1(=O)CN2C3CC(C3)C21 | 159.21 | 35.9258 | -0.2074 | 3 | 0 | 19 | 37.38 |
NNC(=S)N(C=O)C1CC1 | NNC(=S)N(C=O)C1CC1 | true | CCC(C)C(CC)C1CC1 | C1CC1 | 159.214 | 40.8461 | -0.6446 | 3 | 2 | 19 | 58.36 |
CCCC1=C(Cl)C(Cl)=CS1 | CCCc1scc(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 195.114 | 48.334 | 4.0074 | 1 | 0 | 18 | 0 |
NC1C(=N)NC2=CSC=C12 | N=C1Nc2cscc2C1N | false | CC1CC2CCCC2C1C | N=C1Cc2cscc2N1 | 153.21 | 42.5968 | 1.15067 | 3 | 3 | 17 | 61.9 |
CN(C=N)C=NS(C)(=O)=O | CN(C=N)C=NS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 163.202 | 39.8825 | -0.48683 | 3 | 1 | 19 | 73.59 |
|
NCC1=NC=C(S1)C1CO1 | NCc1ncc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CO2)s1 | 156.21 | 38.6984 | 0.6731 | 4 | 1 | 18 | 51.44 |
C1CCC2=C(NC1)C=NS2 | c1nsc2c1NCCCC2 | false | C1CCC2CCCC2CC1 | c1nsc2c1NCCCC2 | 154.238 | 43.5417 | 1.8913 | 3 | 1 | 20 | 24.92 |
CC(C)N1C=CC(Cl)=C1N | CC(C)n1ccc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.2394 | 2.3046 | 2 | 1 | 21 | 30.95 |
CN1C(=S)NCC11CCC1 | CN1C(=S)NCC12CCC2 | false | CC1CCC2(CCC2)C1C | S=C1NCC2(CCC2)N1 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.27 |
CC(=C)C1=NC=CC=C1Cl | C=C(C)c1ncccc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 153.612 | 43.955 | 2.7681 | 1 | 0 | 18 | 12.89 |
C=CC1=NNCS(=O)(=O)C1 | C=CC1=NNCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NNC1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
CC1NC2=NSC(CO)=C12 | CC1Nc2nsc(CO)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1CN2 | 156.21 | 40.0745 | 1.1219 | 4 | 2 | 18 | 45.15 |
NC1=C(SN=C1)C=CC#N | N#CC=Cc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 151.194 | 41.1734 | 1.26208 | 4 | 1 | 15 | 62.7 |
CC1=NN(C(N)=S)C(=C)C1 | C=C1CC(C)=NN1C(N)=S | false | CC1CC(C)C(C(C)C)C1 | C=C1CC=NN1 | 155.226 | 45.4904 | 0.8253 | 2 | 1 | 19 | 41.62 |
NCC1=CC(Cl)=C(O1)C=C | C=Cc1oc(CN)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 157.6 | 41.7004 | 2.0347 | 2 | 1 | 18 | 39.16 |
NC(=S)N1C=NCC1C#C | C#CC1CN=CN1C(N)=S | false | CCC1CCCC1C(C)C | C1=NCCN1 | 153.21 | 44.6044 | -0.4243 | 2 | 1 | 17 | 41.62 |
CN(N=C)S(=O)(=O)CCO | C=NN(C)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)CC | 166.202 | 38.1846 | -1.1441 | 4 | 1 | 20 | 69.97 |
|
O=S1(=O)C2CC1C1NC1C2 | O=S1(=O)C2CC3NC3C1C2 | false | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CC3NC3C1C2 | 159.21 | 36.4415 | -0.7138 | 3 | 1 | 19 | 56.08 |
CCC1CN1C(=S)N1CC1 | CCC1CN1C(=S)N1CC1 | true | CCC1CC1C(C)C1CC1 | S=C(N1CC1)N1CC1 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.02 |
C=C1CCNS(=O)(=O)C1=C | C=C1CCNS(=O)(=O)C1=C | true | CC1CCCC(C)(C)C1C | C=C1CCNS(=O)(=O)C1=C | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
ClC1=CON=C1CNC=N | N=CNCc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.576 | 37.1364 | 1.02467 | 3 | 2 | 16 | 61.91 |
NC1=CC=CC2=C1N=CS2 | Nc1cccc2scnc12 | false | CC1CCCC2CCCC12 | c1ccc2scnc2c1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
CC(C=O)N1CS(=O)(=O)C1 | CC(C=O)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 163.198 | 36.0188 | -0.7808 | 4 | 0 | 19 | 54.45 |
NC(=S)N1CC2CCC1C2 | NC(=S)N1CC2CCC1C2 | true | CC(C)C1CC2CCC1C2 | C1CC2CC1CN2 | 156.254 | 44.6204 | 0.7143 | 1 | 1 | 22 | 29.26 |
CC1CC=CNC(=S)NN1 | CC1CC=CNC(=S)NN1 | true | CC1CCCCC(C)CC1 | S=C1NC=CCCNN1 | 157.242 | 45.2241 | 0.261 | 2 | 3 | 21 | 36.09 |
OCCC#CC1=NC=NS1 | OCCC#Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.4898 | 0.272 | 4 | 1 | 16 | 46.01 |
O=CNC1=NCCS1(=O)=O | O=CNC1=NCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NCC1 | 162.17 | 35.2885 | -1.4832 | 4 | 1 | 16 | 75.6 |
CNC(=S)NC1=CC=CO1 | CNC(=S)Nc1ccco1 | false | CCC(C)CC1CCCC1 | c1ccoc1 | 156.21 | 43.9884 | 1.1958 | 2 | 2 | 18 | 37.2 |
NC(=S)N1OCC(=C)C1=N | C=C1CON(C(N)=S)C1=N | false | CC(C)C1CCC(C)C1C | C=C1CONC1=N | 157.198 | 41.4431 | 0.01067 | 3 | 2 | 17 | 62.34 |
S=C1NCC2COCCN12 | S=C1NCC2COCCN12 | true | CC1CCC2CCCCC12 | S=C1NCC2COCCN12 | 158.226 | 41.9137 | -0.4247 | 2 | 1 | 20 | 24.5 |
CNC(=N)N1C=CSC1=O | CNC(=N)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 157.198 | 40.7634 | -0.08793 | 4 | 2 | 17 | 57.88 |
NC1=C(Cl)C=NN1CC#N | N#CCn1ncc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 156.576 | 37.2624 | 0.64228 | 4 | 1 | 15 | 67.63 |
CCC1=CC(C=O)=C(N)S1 | CCc1cc(C=O)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.222 | 43.4969 | 1.7052 | 3 | 1 | 19 | 43.09 |
CC1=COC=CS(=O)(=O)N1 | CC1=COC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=COC=CN1 | 161.182 | 36.0375 | 0.2685 | 3 | 1 | 17 | 55.4 |
CN(CC1(C)CC1)C(N)=S | CN(CC1(C)CC1)C(N)=S | true | CC(C)C(C)CC1(C)CC1 | C1CC1 | 158.27 | 46.7564 | 0.9619 | 1 | 1 | 24 | 29.26 |
C=C(C=O)C1CS(=O)(=O)N1 | C=C(C=O)C1CS(=O)(=O)N1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
C=COC1=CSC=C1C=C | C=COc1cscc1C=C | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 45.235 | 2.9134 | 2 | 0 | 18 | 9.23 |
CCOC1CC2=NSC=C12 | CCOC1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
CC1=NC2=C(NC(=O)N2)S1 | Cc1nc2[nH]c(=O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ncsc2[nH]1 | 155.182 | 39.3284 | 0.62112 | 3 | 2 | 15 | 61.54 |
CCNC1=CNC(C)=C1Cl | CCNc1c[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.7034 | 2.40832 | 1 | 2 | 21 | 27.82 |
NCC1=CSC(OC=O)=C1 | NCc1csc(OC=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 38.9024 | 0.742 | 4 | 1 | 17 | 52.32 |
CC(=C)CN1C=CSC1=O | C=C(C)Cn1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 155.222 | 43.393 | 1.4859 | 3 | 0 | 19 | 22 |
N=C1NOS(=O)(=O)C2CC12 | N=C1NOS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | N=C1NOS(=O)(=O)C2CC12 | 162.17 | 32.7622 | -0.78323 | 4 | 2 | 16 | 79.25 |
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