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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(N)S(=O)(=O)NN(C)C | CC(N)S(=O)(=O)NN(C)C | true | CC(C)CC(C)(C)C(C)C | 167.234 | 39.3919 | -1.3129 | 4 | 2 | 23 | 75.43 |
|
NC1=CC2=C(SC=C2N)S1 | Nc1cc2c(N)csc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2s1 | 170.262 | 48.5268 | 2.1272 | 4 | 2 | 16 | 52.04 |
CNC(=S)NC1COC1C | CNC(=S)NC1COC1C | true | CCC(C)CC1CCC1C | C1COC1 | 160.242 | 43.9954 | -0.1324 | 2 | 2 | 22 | 33.29 |
NS(=O)(=O)C1=CC2CN2C1 | NS(=O)(=O)C1=CC2CN2C1 | true | CC(C)(C)C1CC2CC2C1 | C1=CC2CN2C1 | 160.198 | 36.5512 | -1.1434 | 3 | 1 | 18 | 63.17 |
CC1(CCS1(=O)=O)OC=O | CC1(OC=O)CCS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CCC1=C2CC=CC2=NS1 | CCc1snc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 151.234 | 44.23 | 2.2748 | 2 | 0 | 19 | 12.89 |
CC#CC1(C)OCS1(=O)=O | CC#CC1(C)OCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)COC1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
NC1=CNSC1=NCC=O | Nc1c[nH]sc1=NCC=O | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 157.198 | 39.5761 | -0.242 | 4 | 2 | 17 | 71.24 |
O=C1CNS(=O)(=O)C1C#C | C#CC1C(=O)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=C1CNS(=O)(=O)C1 | 159.166 | 34.5505 | -1.5097 | 3 | 1 | 15 | 63.24 |
COC1=C(C=C(C)S1)C#N | COc1sc(C)cc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.206 | 40.323 | 1.9368 | 3 | 0 | 17 | 33.02 |
CN(C)CC1=C(N)C=NS1 | CN(C)Cc1sncc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.242 | 43.9174 | 0.7869 | 4 | 1 | 21 | 42.15 |
CN1C(=S)NC2=CSC=C12 | Cn1c(=S)[nH]c2cscc21 | false | CC1CC2CCCC2C1C | S=c1[nH]c2cscc2[nH]1 | 170.262 | 45.9807 | 2.29739 | 3 | 1 | 16 | 20.72 |
ON=C1SC2=C(S1)C=CC2 | ON=c1sc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | N=c1sc2c(s1)CC=C2 | 171.246 | 42.2835 | 1.6688 | 4 | 1 | 15 | 32.59 |
C=C(CC1=NSC=N1)C=O | C=C(C=O)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
CC(O)CCC1=NC=NS1 | CC(O)CCc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
CCC1=C(SC=C1)C1CC1 | CCc1ccsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1csc(C2CC2)c1 | 152.262 | 45.672 | 3.1879 | 1 | 0 | 22 | 0 |
CCS(=O)(=O)C(=O)CC#N | CCS(=O)(=O)C(=O)CC#N | true | CCCC(C)C(C)(C)CC | 161.182 | 34.6978 | -0.13862 | 4 | 0 | 17 | 75 |
|
OC1CCNC2=C1SC=N2 | OC1CCNc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCCN2 | 156.21 | 40.1805 | 0.9921 | 4 | 2 | 18 | 45.15 |
NCC12CN1C=NS2(=O)=O | NCC12CN1C=NS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)N=CN2CC21 | 161.186 | 35.9032 | -1.6713 | 4 | 1 | 17 | 75.53 |
ClC1=CN=NC=C1C1CO1 | Clc1cnncc1C1CO1 | false | CC1CCCCC1C1CC1 | c1cc(C2CO2)cnn1 | 156.572 | 35.735 | 1.2013 | 3 | 0 | 15 | 38.31 |
CNCC=CS(=O)(=O)OC | CNCC=CS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 |
|
CC1=NSC(NC=N)=C1Cl | Cc1nsc(NC=N)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 175.644 | 44.2674 | 2.12389 | 3 | 2 | 16 | 48.77 |
OCCN1C(=N)CNC1=S | N=C1CNC(=S)N1CCO | false | CCCC1C(C)CCC1C | N=C1CNC(=S)N1 | 159.214 | 42.1192 | -0.85393 | 3 | 3 | 19 | 59.35 |
CC(O)C1=COC(C)=C1Cl | Cc1occ(C(C)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 160.6 | 39.0888 | 2.29472 | 2 | 1 | 19 | 33.37 |
S=C1NC2CNCC=C2N1 | S=C1NC2=CCNCC2N1 | false | CC1CC2CCCCC2C1 | S=C1NC2=CCNCC2N1 | 155.226 | 43.6101 | -0.6802 | 2 | 3 | 19 | 36.09 |
COC(C)C1=CC(N)=NS1 | COC(C)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 158.226 | 41.9504 | 1.4327 | 4 | 1 | 20 | 48.14 |
CC(C=NO)=CS(C)(=O)=O | CC(C=NO)=CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 |
|
NC1=CSC(C=CC=C)=C1 | C=CC=Cc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.234 | 47.9624 | 2.5295 | 2 | 1 | 19 | 26.02 |
CN1C(=O)SC2=C1C=CO2 | Cn1c(=O)sc2occc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2ccoc2s1 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
CCC=CS(=O)(=O)COC | CCC=CS(=O)(=O)COC | true | CCCCC(C)(C)CCC | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 |
|
CCN1C(C)C=CNC1=S | CCN1C(=S)NC=CC1C | false | CCC1C(C)CCCC1C | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CC1=CC(C#N)S(=O)(=O)O1 | CC1=CC(C#N)S(=O)(=O)O1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CO1 | 159.166 | 33.1628 | 0.14238 | 4 | 0 | 15 | 67.16 |
CC1(O)CNC2=C1SC=C2 | CC1(O)CNc2ccsc21 | false | CC1(C)CCC2CCCC21 | c1cc2c(s1)CCN2 | 155.222 | 42.3795 | 1.3811 | 3 | 2 | 19 | 32.26 |
CN1CC(C1)C1=NSC=N1 | CN1CC(c2ncsn2)C1 | false | CC1CC(C2CCCC2)C1 | c1nc(C2CNC2)ns1 | 155.226 | 40.147 | 0.5671 | 4 | 0 | 19 | 29.02 |
OCC1=C(NSC1=N)C=C | C=Cc1[nH]sc(=N)c1CO | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 156.21 | 40.5382 | 0.69097 | 3 | 3 | 18 | 59.87 |
CC1=CS(=O)(=O)C(=C)CO1 | C=C1COC(C)=CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1COC=CS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CCC1=C(Cl)C=C(C)N1N | CCc1c(Cl)cc(C)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.632 | 43.7074 | 1.72612 | 2 | 1 | 21 | 30.95 |
NC1CC11CN(O)C(=S)N1 | NC1CC12CN(O)C(=S)N2 | false | CC1CC2(CC1C)CC2C | S=C1NCC2(CC2)N1 | 159.214 | 39.5496 | -0.9645 | 3 | 3 | 19 | 61.52 |
CC1=CC(NCC=C)=NS1 | C=CCNc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 154.238 | 45.5377 | 2.04942 | 3 | 1 | 20 | 24.92 |
O=CNN1C2CC2NC1=S | O=CNN1C(=S)NC2CC21 | false | CCCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 157.198 | 38.9654 | -1.0216 | 2 | 2 | 17 | 44.37 |
CC1=CC(CN2CC2)=NS1 | Cc1cc(CN2CC2)ns1 | false | CC1CCC(CC2CC2)C1 | c1cc(CN2CC2)ns1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
CC(O)C1(CC1)S(O)(=O)=O | CC(O)C1(S(=O)(=O)O)CC1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CC1 | 166.198 | 35.1944 | -0.2124 | 3 | 2 | 20 | 74.6 |
COCC1=NSN=C1C=C | C=Cc1nsnc1COC | false | CCCC1CCCC1CC | c1cnsn1 | 156.21 | 40.713 | 1.3275 | 4 | 0 | 18 | 35.01 |
CCC1=NSN=C1CC#C | C#CCc1nsnc1CC | false | CCCC1CCCC1CC | c1cnsn1 | 152.222 | 41.824 | 1.2762 | 3 | 0 | 18 | 25.78 |
OCC1=C(NC(=O)S1)C=C | C=Cc1[nH]c(=O)sc1CO | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 157.194 | 40.9535 | 0.5717 | 3 | 2 | 17 | 53.09 |
CC1=CSC(=N1)C(N)C=C | C=CC(N)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.238 | 43.9764 | 1.63732 | 3 | 1 | 20 | 38.91 |
CCC1C(N)C1NC(N)=S | CCC1C(N)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 159.258 | 45.4655 | -0.4447 | 2 | 3 | 23 | 64.07 |
CNCC1(C)CS(=O)(=O)O1 | CNCC1(C)CS(=O)(=O)O1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
CC1OC1CNS(C)(=O)=O | CC1OC1CNS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CO1 | 165.214 | 37.1815 | -0.6771 | 3 | 1 | 21 | 58.7 |
CN1OCC(NC1=S)C#C | C#CC1CON(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCON1 | 156.21 | 42.0697 | -0.2603 | 2 | 1 | 18 | 24.5 |
CC1C(C)N2C1CNC2=S | CC1C(C)N2C(=S)NCC12 | false | CC1CCC2C(C)C(C)C12 | S=C1NCC2CCN12 | 156.254 | 44.8537 | 0.5833 | 1 | 1 | 22 | 15.27 |
CC(N)C1=NN(C)C(=O)S1 | CC(N)c1nn(C)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ncs1 | 159.214 | 39.9574 | -0.1385 | 5 | 1 | 19 | 60.91 |
ON=C(C=O)C1=CC=CS1 | O=CC(=NO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 155.178 | 38.7065 | 1.1253 | 4 | 1 | 15 | 49.66 |
C=C(C#C)C1=CSC(=O)S1 | C#CC(=C)c1csc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1sccs1 | 168.242 | 46.333 | 1.8162 | 3 | 0 | 14 | 17.07 |
NC(=S)N1CC(=O)C2CC12 | NC(=S)N1CC(=O)C2CC21 | false | CC(C)C1CC(C)C2CC12 | O=C1CNC2CC12 | 156.21 | 40.3934 | -0.4968 | 2 | 1 | 18 | 46.33 |
CC1=C(CCC#N)C=NS1 | Cc1sncc1CCC#N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 40.785 | 1.9077 | 3 | 0 | 18 | 36.68 |
CC1=C(N)SN=C1OC=C | C=COc1nsc(N)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 42.0884 | 1.55602 | 4 | 1 | 18 | 48.14 |
N#CC1=CN2SC=CC2=C1 | N#Cc1cc2ccsn2c1 | false | CCC1CC2CCCC2C1 | c1cc2ccsn2c1 | 148.19 | 39.989 | 1.87248 | 3 | 0 | 14 | 28.2 |
CC1=C(C=CN)C(=O)SN1 | Cc1[nH]sc(=O)c1C=CN | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 156.21 | 42.8981 | 0.67422 | 3 | 2 | 18 | 58.88 |
CC1=C2OC=C(Cl)C2=CS1 | Cc1scc2c(Cl)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2o1 | 172.636 | 43.838 | 3.45612 | 2 | 0 | 15 | 13.14 |
CC(C(N)=N)C1=CN=CS1 | CC(C(=N)N)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.226 | 42.4431 | 1.18257 | 3 | 2 | 19 | 62.76 |
NN1C=C(SC1=N)C1CC1 | N=c1sc(C2CC2)cn1N | false | CC1CC(C2CC2)CC1C | N=c1[nH]cc(C2CC2)s1 | 155.226 | 40.2891 | 0.62027 | 4 | 2 | 19 | 54.8 |
CC1(CC1)C1=NC(=N)SN1 | CC1(c2nc(=N)s[nH]2)CC1 | false | CC1CCC(C2(C)CC2)C1 | N=c1nc(C2CC2)[nH]s1 | 155.226 | 38.9054 | 1.00217 | 3 | 2 | 19 | 52.53 |
NC(=S)N(CC1CC1)N=C | C=NN(CC1CC1)C(N)=S | false | CCC(CC1CC1)C(C)C | C1CC1 | 157.242 | 45.7644 | 0.5576 | 2 | 1 | 21 | 41.62 |
O=S1(=O)COCC11CCC1 | O=S1(=O)COCC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)COCC12CCC2 | 162.21 | 36.3208 | 0.3116 | 3 | 0 | 20 | 43.37 |
CC1CC1COS(N)(=O)=O | CC1CC1COS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.214 | 36.3302 | -0.1375 | 3 | 1 | 21 | 69.39 |
O=C1CC2=C(CO1)C=NS2 | O=C1Cc2sncc2CO1 | false | CC1CCC2CCCC2C1 | O=C1Cc2sncc2CO1 | 155.178 | 35.614 | 0.7424 | 4 | 0 | 15 | 39.19 |
CC(C)OC(C)S(O)(=O)=O | CC(C)OC(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 168.214 | 37.2316 | 0.6452 | 3 | 1 | 22 | 63.6 |
|
NC(=S)NC1=NC2CC2C1 | NC(=S)NC1=NC2CC2C1 | true | CC(C)CC1CC2CC2C1 | C1=NC2CC2C1 | 155.226 | 43.8681 | 0.0103 | 2 | 2 | 19 | 50.41 |
O=S1(=O)CN(C=N1)N1CC1 | O=S1(=O)CN(N2CC2)C=N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CN(N2CC2)C=N1 | 161.186 | 35.6908 | -1.1518 | 4 | 0 | 17 | 52.75 |
CCC=CC1CS(=O)(=O)N1 | CCC=CC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CC1(O)C(N)C2=CSC=C12 | CC1(O)c2cscc2C1N | false | CC1C2CCCC2C1(C)C | c1scc2c1CC2 | 155.222 | 40.8182 | 0.969 | 3 | 2 | 19 | 46.25 |
COC1=CSC(OC=C)=C1 | C=COc1cc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 41.696 | 2.279 | 3 | 0 | 18 | 18.46 |
CCS(=O)(=O)OCCC#C | C#CCCOS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 |
|
CC(O)C=CS(=O)(=O)C=O | CC(O)C=CS(=O)(=O)C=O | true | CCC(C)(C)CCC(C)C | 164.182 | 36.4911 | -0.5141 | 4 | 1 | 18 | 71.44 |
|
CNC1=C(CO)C(C)=CS1 | CNc1scc(C)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 44.5255 | 1.59052 | 3 | 2 | 21 | 32.26 |
O=S1(=O)CC(ON1)C1CN1 | O=S1(=O)CC(C2CN2)ON1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CN2)ON1 | 164.186 | 33.5862 | -1.8086 | 4 | 2 | 18 | 77.34 |
OC1C=CC(C#N)S1(=O)=O | N#CC1C=CC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 159.166 | 33.4676 | -0.81842 | 4 | 1 | 15 | 78.16 |
CC(=O)CNC(=S)N1CC1 | CC(=O)CNC(=S)N1CC1 | true | CC(C)CCC(C)C1CC1 | C1CN1 | 158.226 | 42.8547 | -0.2345 | 2 | 1 | 20 | 32.11 |
CC1=NNS(=O)(=O)NC=C1 | CC1=NNS(=O)(=O)NC=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NC=CC=NN1 | 161.186 | 37.4402 | -0.6864 | 3 | 2 | 17 | 70.56 |
CCC=C(C#C)S(N)(=O)=O | C#CC(=CCC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 |
|
CS(=O)(=O)CC1NC1C#N | CS(=O)(=O)CC1NC1C#N | true | CCC1CC1CC(C)(C)C | C1CN1 | 160.198 | 36.0355 | -1.10502 | 4 | 1 | 18 | 79.87 |
NC1=C2SC(=O)NC2=CN1 | Nc1[nH]cc2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c[nH]cc2s1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
C(NC1=CN=NS1)C1CC1 | c1nnsc1NCC1CC1 | false | C1CCC(CCC2CC2)C1 | c1nnsc1NCC1CC1 | 155.226 | 41.1227 | 1.36 | 4 | 1 | 19 | 37.81 |
C=C1COC2=C(C1)SN=C2 | C=C1COc2cnsc2C1 | false | CC1CCC2CCCC2C1 | C=C1COc2cnsc2C1 | 153.206 | 40.453 | 1.6342 | 3 | 0 | 17 | 22.12 |
S=C1NC=C2C=NC=C2N1 | S=c1[nH]cc2cncc-2[nH]1 | false | CC1CCC2CCCC2C1 | S=c1[nH]cc2cncc-2[nH]1 | 151.194 | 40.3944 | 1.57209 | 2 | 2 | 15 | 44.47 |
CC(=O)CN=C1NC=NS1 | CC(=O)CN=c1[nH]cns1 | false | CC(C)CCC1CCCC1 | N=c1[nH]cns1 | 157.198 | 37.5757 | -0.0391 | 4 | 1 | 17 | 58.11 |
C=C1CC(=O)C2=C1SN=C2 | C=C1CC(=O)c2cnsc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=O)c2cnsc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CCC(=O)C=CNC(N)=S | CCC(=O)C=CNC(N)=S | true | CCC(C)CCCC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 |
|
CC(C)(O)C1CN1C(N)=S | CC(C)(O)C1CN1C(N)=S | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 160.242 | 43.5772 | -0.3149 | 2 | 2 | 22 | 49.26 |
CNCCS(=O)(=O)N1CC1 | CNCCS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.23 | 39.2865 | -1.1488 | 3 | 1 | 22 | 49.18 |
C=C1NC(=S)N(C=O)N=C1 | C=C1C=NN(C=O)C(=S)N1 | false | CCC1CCC(C)CC1C | C=C1C=NNC(=S)N1 | 155.182 | 41.2687 | -0.1676 | 3 | 1 | 15 | 44.7 |
CC#CC1NC(=S)N2CC12 | CC#CC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 152.222 | 43.4657 | -0.0494 | 1 | 1 | 18 | 15.04 |
CC(=N)NCCS(C)(=O)=O | CC(=N)NCCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.23 | 41.1142 | -0.38223 | 3 | 2 | 22 | 70.02 |
|
CNC(=S)N(CC=C)OC | C=CCN(OC)C(=S)NC | false | CCCC(CC)C(C)CC | 160.242 | 45.5697 | 0.5401 | 2 | 1 | 22 | 24.5 |
|
CN1CC2=C(N)SC(O)=C12 | CN1Cc2c(N)sc(O)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CN2 | 156.21 | 42.5032 | 0.9857 | 4 | 2 | 18 | 49.49 |
CC1(CNNC(=S)N1)C#N | CC1(C#N)CNNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NCCNN1 | 156.214 | 40.8901 | -0.74902 | 3 | 3 | 18 | 59.88 |
O=S1(=O)NCC11CCNC1 | O=S1(=O)NCC12CCNC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12CCNC2 | 162.214 | 37.1402 | -1.3485 | 3 | 2 | 20 | 58.2 |
CC(=C)C1=CC(Cl)=CN1O | C=C(C)c1cc(Cl)cn1O | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 157.6 | 41.3345 | 2.4119 | 2 | 1 | 18 | 25.16 |
CN(CC1=CSN=C1)N=C | C=NN(C)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.226 | 43.13 | 1.1905 | 4 | 0 | 19 | 28.49 |
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