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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNCC1C(NC(N)=S)C1C#N | CCNCC1C(C#N)C1NC(N)=S | false | CCCCC1C(CC)C1CC(C)C | C1CC1 | 198.295 | 54.8458 | -0.43272 | 3 | 3 | 27 | 73.87 |
COC1=C2N=C3C=NSN3N2C=C1 | COc1ccn2c1nc1cnsn12 | false | CCC1CCC2C3CCCC3CC12 | c1cc2nc3cnsn3n2c1 | 194.219 | 48.371 | 1.0521 | 6 | 0 | 19 | 43.83 |
CC1=C(C=NS1)C(CCO)CC=C | C=CCC(CCO)c1cnsc1C | false | CCCC(CCC)C1CCCC1C | c1cnsc1 | 197.303 | 56.1088 | 2.49362 | 3 | 1 | 28 | 33.12 |
NC1=C(N=C(CO)S1)C(O)C1CC1 | Nc1sc(CO)nc1C(O)C1CC1 | false | CCC1CC(C)C(C(C)C2CC2)C1 | c1nc(CC2CC2)cs1 | 200.263 | 50.133 | 0.661 | 5 | 3 | 25 | 79.37 |
C1CC2=C(SC=C2)N=C2SN=NN12 | c1cc2c(s1)N=C1SN=NN1CC2 | false | C1CC2CCC3CCCC3CC2C1 | c1cc2c(s1)N=C1SN=NN1CC2 | 210.287 | 54.271 | 2.6227 | 6 | 0 | 19 | 40.32 |
CN=C1NC2=C(CC3NCC3N2)S1 | CN=c1[nH]c2c(s1)CC1NCC1N2 | false | CCC1CC2CC3CCC3CC2C1 | N=c1[nH]c2c(s1)CC1NCC1N2 | 196.279 | 53.0621 | -0.0849 | 4 | 3 | 25 | 52.21 |
CC#CC(C(=O)CO)C1=CSN=C1 | CC#CC(C(=O)CO)c1cnsc1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 195.243 | 50.3978 | 0.8114 | 4 | 1 | 22 | 50.19 |
NC1=CSC2=NCC(O)CC(=O)N12 | NC1=CSC2=NCC(O)CC(=O)N12 | true | CC1CCC2CCC(C)C2C(C)C1 | O=C1CCCN=C2SC=CN12 | 199.235 | 49.6332 | -0.56 | 5 | 2 | 22 | 78.92 |
CC(=O)CNC1CC1NNC(N)=S | CC(=O)CNC1CC1NNC(N)=S | true | CC(C)CCC1CC1CCC(C)C | C1CC1 | 202.283 | 53.9335 | -1.3563 | 4 | 4 | 27 | 79.18 |
CNS(=O)(=O)C1=C(N)N(C=N)C=C1 | CNS(=O)(=O)c1ccn(C=N)c1N | false | CCC1CCC(C(C)(C)CC)C1C | c1cc[nH]c1 | 202.239 | 49.2716 | -0.56643 | 5 | 3 | 23 | 100.97 |
CC=CNC(=O)C1=C(C)SC(=O)N1 | CC=CNC(=O)c1[nH]c(=O)sc1C | false | CCCCC(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 198.247 | 51.9569 | 1.00822 | 3 | 2 | 23 | 61.96 |
CC(C=C)C1=NC=CN1C(=S)NO | C=CC(C)c1nccn1C(=S)NO | false | CCC(C)C1CCCC1C(C)CC | c1c[nH]cn1 | 197.263 | 53.7572 | 1.2844 | 4 | 2 | 24 | 50.08 |
CC12CC=CN(N)C1=NOS2(=O)=O | CC12CC=CN(N)C1=NOS2(=O)=O | true | CC1CCCC2(C)C1CCC2(C)C | O=S1(=O)ON=C2NC=CCC21 | 203.223 | 45.6282 | -0.4883 | 6 | 1 | 22 | 84.99 |
CCCC(=O)C1(C)NC(=S)NC1C | CCCC(=O)C1(C)NC(=S)NC1C | true | CCCC(C)C1(C)CC(C)CC1C | S=C1NCCN1 | 200.307 | 56.6514 | 0.9805 | 2 | 2 | 29 | 41.13 |
O=S1(=O)C=CC2CCCC1OC=C2 | O=S1(=O)C=CC2C=COC1CCC2 | false | CC1(C)CCC2CCCC1CCC2 | O=S1(=O)C=CC2C=COC1CCC2 | 200.259 | 49.4138 | 1.585 | 3 | 0 | 25 | 43.37 |
NCCNS(=O)(=O)C=C(N)OC=O | NCCNS(=O)(=O)C=C(N)OC=O | true | CCCCC(C)(C)CC(C)CCC | 209.227 | 45.3963 | -2.2049 | 6 | 3 | 24 | 124.51 |
|
CC1NS(=O)(=O)CC2=C(N)NN=C12 | CC1NS(=O)(=O)Cc2c1n[nH]c2N | false | CC1CC(C)(C)CC2C(C)CCC12 | O=S1(=O)Cc2c[nH]nc2CN1 | 202.239 | 47.1746 | -0.5141 | 4 | 3 | 23 | 100.87 |
C=NNCCCC1=NN=C(S1)C=O | C=NNCCCc1nnc(C=O)s1 | false | CCCCCCC1CCC(CC)C1 | c1nncs1 | 198.251 | 51.1692 | 0.4884 | 6 | 1 | 23 | 67.24 |
NC(=S)NCC1(OC=CC=C1)C=C | C=CC1(CNC(N)=S)C=CC=CO1 | false | CCC1(CCC(C)C)CCCCC1 | C1=CCOC=C1 | 196.275 | 57.0811 | 0.8445 | 2 | 2 | 25 | 47.28 |
CC12NCC1C(O)S(=O)(=O)C21CC1 | CC12NCC1C(O)S(=O)(=O)C21CC1 | true | CC1C2CCC2(C)C2(CC2)C1(C)C | O=S1(=O)CC2CNC2C12CC2 | 203.263 | 46.7893 | -0.7561 | 4 | 2 | 26 | 66.4 |
CC1N=C(NC=O)C2=C1NSC2=O | CC1N=C(NC=O)c2c1[nH]sc2=O | false | CCCC1CC(C)C2CCC(C)C12 | O=c1s[nH]c2c1C=NC2 | 197.219 | 49.0914 | 0.0036 | 4 | 2 | 20 | 74.32 |
CC1=NC2=C(CN)SN(C=O)C2=N1 | Cc1nc2c(CN)sn(C=O)c-2n1 | false | CCC1CC(CC)C2CC(C)CC12 | c1nc2cs[nH]c-2n1 | 196.235 | 49.2979 | 0.24982 | 6 | 1 | 21 | 73.8 |
CC1C2NC2C2CN2C=CS1(=O)=O | CC1C2NC2C2CN2C=CS1(=O)=O | true | CC1C2CC2C2CC2CCC1(C)C | O=S1(=O)C=CN2CC2C2NC2C1 | 200.263 | 48.7275 | -0.7009 | 4 | 1 | 25 | 59.09 |
NN=C1C(=CC=NS1(=O)=O)C(O)=O | NN=C1C(C(=O)O)=CC=NS1(=O)=O | false | CCC1C(C(C)C)CCCC1(C)C | N=C1C=CC=NS1(=O)=O | 203.179 | 44.753 | -1.3162 | 5 | 2 | 18 | 122.18 |
NC1C(=C)C2=C(C=C(CO)S2)C1=C | C=C1c2cc(CO)sc2C(=C)C1N | false | CCC1CC2C(C)C(C)C(C)C2C1 | C=C1CC(=C)c2sccc21 | 193.271 | 56.2852 | 1.6077 | 3 | 2 | 24 | 46.25 |
CNC1=C(C)SC2=NC(=O)C=CN12 | CNc1c(C)sc2nc(=O)ccn12 | false | CCC1C(C)CC2CC(C)CCC21 | O=c1ccn2ccsc2n1 | 195.247 | 53.6227 | 1.10612 | 5 | 1 | 22 | 46.4 |
CC1C2CC2(CC=O)C(=C)S1(=O)=O | C=C1C2(CC=O)CC2C(C)S1(=O)=O | false | CCCC12CC1C(C)C(C)(C)C2C | C=C1C2CC2CS1(=O)=O | 200.259 | 48.7428 | 0.9123 | 3 | 0 | 25 | 51.21 |
CC(=O)C1(O)C=CS(=O)(=O)C2CC12 | CC(=O)C1(O)C=CS(=O)(=O)C2CC21 | false | CC(C)C1(C)CCC(C)(C)C2CC21 | O=S1(=O)C=CCC2CC21 | 202.231 | 45.5856 | -0.3629 | 4 | 1 | 23 | 71.44 |
CCC(CC=NN)C1=C(N)SC=C1 | CCC(CC=NN)c1ccsc1N | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 197.307 | 59.0598 | 2.1585 | 4 | 2 | 28 | 64.4 |
OC1C=CCC2=C(OC=C2Cl)C1=O | O=C1c2occ(Cl)c2CC=CC1O | false | CC1CCCC2C(C)CCC2C1C | O=C1CC=CCc2ccoc21 | 198.605 | 46.8993 | 1.5889 | 3 | 1 | 20 | 50.44 |
CC1CNC(=S)N(C(=C)C=C)C1=O | C=CC(=C)N1C(=O)C(C)CNC1=S | false | CCC(C)C1C(C)CCC(C)C1C | O=C1CCNC(=S)N1 | 196.275 | 55.9477 | 1.0389 | 2 | 1 | 25 | 32.34 |
CC(N)C(CCN)C1=CNC(=O)S1 | CC(N)C(CCN)c1c[nH]c(=O)s1 | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1[nH]ccs1 | 201.295 | 55.0015 | 0.216 | 4 | 3 | 28 | 84.9 |
NCC1CC2ON=C3SNC=C3C12 | NCC1CC2ON=C3SNC=C3C12 | true | CCC1CC2CCC3CCCC3C12 | C1=C2C(=NOC3CCC23)SN1 | 197.263 | 51.7691 | 0.4288 | 5 | 2 | 24 | 59.64 |
NC1=NN=C(S1)N1CC1C(=O)C#C | C#CC(=O)C1CN1c1nnc(N)s1 | false | CCC(C)C1CC1C1CCC(C)C1 | c1nnc(N2CC2)s1 | 194.219 | 49.2954 | -0.4888 | 6 | 1 | 19 | 71.88 |
CCC1NS(=O)(=O)C2CON=CC12 | CCC1NS(=O)(=O)C2CON=CC12 | true | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)NCC2C=NOCC21 | 204.251 | 47.8565 | -0.3012 | 4 | 1 | 25 | 67.76 |
CC12C(N)C1CCC1C2OS1(=O)=O | CC12C(N)C1CCC1C2OS1(=O)=O | true | CC1C2CCC3C(CC3(C)C)C12C | O=S1(=O)OC2C3CC3CCC21 | 203.263 | 46.3872 | -0.1592 | 4 | 1 | 26 | 69.39 |
OC1C=NNCCC2=C1NSC2=O | O=c1s[nH]c2c1CCNN=CC2O | false | CC1CCC2C(C)CCCCCC12 | O=c1s[nH]c2c1CCNN=CC2 | 199.235 | 50.0982 | -0.3987 | 5 | 3 | 22 | 77.48 |
CN1NC(CS1(=O)=O)C(=C)CC#C | C#CCC(=C)C1CS(=O)(=O)N(C)N1 | false | CCCC(C)C1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 200.263 | 51.0635 | -0.2857 | 3 | 1 | 25 | 49.41 |
CC1=CC2=C(SN=C2C=NO)N1O | Cc1cc2c(C=NO)nsc2n1O | false | CCCC1CCC2C(C)C(C)CC12 | c1cc2cnsc2[nH]1 | 197.219 | 48.912 | 1.45162 | 6 | 2 | 20 | 70.64 |
NC1CC(C1)C1ONC2=NSC=C12 | NC1CC(C2ONc3nscc32)C1 | false | CC1CC(C2CCC3CCCC32)C1 | c1snc2c1C(C1CCC1)ON2 | 197.263 | 50.2621 | 1.2786 | 5 | 2 | 24 | 60.17 |
NC(=S)N(CC1(CO)CC1O)C=C | C=CN(CC1(CO)CC1O)C(N)=S | false | CCC(CC1(CC)CC1C)C(C)C | C1CC1 | 202.279 | 53.831 | -0.5812 | 3 | 3 | 27 | 69.72 |
C=NNS(=O)(=O)C=CCNC1CC1 | C=NNS(=O)(=O)C=CCNC1CC1 | true | CCCC(C)(C)CCCCC1CC1 | C1CC1 | 203.267 | 51.7692 | -0.2129 | 4 | 2 | 26 | 70.56 |
OC1CC(=O)NCCC2=CSN=C12 | O=C1CC(O)c2nscc2CCN1 | false | CC1CCCC2CCCC2C(C)C1 | O=C1CCc2nscc2CCN1 | 198.247 | 48.4045 | 0.2389 | 4 | 2 | 23 | 62.22 |
CS(=O)(=O)C1COC(=C)C1C(O)=O | C=C1OCC(S(C)(=O)=O)C1C(=O)O | false | CC(C)C1C(C)CCC1C(C)(C)C | C=C1CCCO1 | 206.219 | 44.8496 | -0.3557 | 4 | 1 | 23 | 80.67 |
O=S1(=O)CN2CC2CC(ON1)C#C | C#CC1CC2CN2CS(=O)(=O)NO1 | false | CCC1CCC(C)(C)CC2CC2C1 | O=S1(=O)CN2CC2CCON1 | 202.235 | 45.7395 | -1.1154 | 4 | 1 | 23 | 58.41 |
CC1(OCCOC1=O)C1=NSN=C1 | CC1(c2cnsn2)OCCOC1=O | false | CC1CCCCC1(C)C1CCCC1 | O=C1OCCOC1c1cnsn1 | 200.219 | 44.172 | 0.3267 | 6 | 0 | 21 | 61.31 |
CC(C)C12C(C=CS1(=O)=O)N2C=N | CC(C)C12C(C=CS1(=O)=O)N2C=N | true | CCC1C2CCC(C)(C)C12C(C)C | O=S1(=O)C=CC2NC21 | 200.263 | 50.0395 | 0.57207 | 3 | 1 | 25 | 61 |
CC1CC2CC3=C(SC(=O)S3)C2=C1 | CC1C=C2c3sc(=O)sc3CC2C1 | false | CC1CC2CC3CC(C)CC3C2C1 | O=c1sc2c(s1)C1=CCCC1C2 | 210.323 | 57.418 | 2.7653 | 3 | 0 | 23 | 17.07 |
CC12OC1COC(C(N)=N)S2(=O)=O | CC12OC1COC(C(=N)N)S2(=O)=O | false | CC(C)C1CCC2CC2(C)C1(C)C | O=S1(=O)COCC2OC21 | 206.223 | 43.8519 | -1.19153 | 5 | 2 | 23 | 105.77 |
COC(CN)C(N)C1=CN=C(N)S1 | COC(CN)C(N)c1cnc(N)s1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1cscn1 | 202.283 | 53.3062 | -0.3012 | 6 | 3 | 27 | 100.18 |
CN(C(N)=O)C1=CC=C2SC=CN12 | CN(C(N)=O)c1ccc2sccn12 | false | CC(C)C(C)C1CCC2CCCC21 | c1cc2sccn2c1 | 195.247 | 53.2604 | 1.5157 | 3 | 1 | 22 | 50.74 |
CCC1OC(=N)NC2=CSC(O)=C12 | CCC1OC(=N)Nc2csc(O)c21 | false | CCC1CC(C)CC2CCC(C)C12 | N=C1Nc2cscc2CO1 | 198.247 | 51.4502 | 2.28167 | 4 | 3 | 23 | 65.34 |
ON=CC1=C2NS(=O)(=O)CC2OC1 | O=S1(=O)CC2OCC(C=NO)=C2N1 | false | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)CC2OCC=C2N1 | 204.207 | 43.967 | -0.9677 | 5 | 2 | 21 | 87.99 |
NC1=CSC(=N1)C1=CNC(=N)OC1 | N=C1NC=C(c2nc(N)cs2)CO1 | false | CC1CCC(C2CCC(C)C2)CC1 | N=C1NC=C(c2nccs2)CO1 | 196.235 | 51.3178 | 0.62077 | 5 | 3 | 21 | 84.02 |
COC1OCCS(=O)(=O)C(OC)=C1 | COC1=CC(OC)OCCS1(=O)=O | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)C=CCOCC1 | 208.235 | 45.6278 | -0.1083 | 5 | 0 | 25 | 61.83 |
OC1(CC1)C(=C)OS(=O)(=O)CC=C | C=CCS(=O)(=O)OC(=C)C1(O)CC1 | false | CCCC(C)(C)CC(C)C1(C)CC1 | C1CC1 | 204.247 | 48.3926 | 0.5574 | 4 | 1 | 25 | 63.6 |
CC1N=CN(CC#C)S(=O)(=O)C1=C | C#CCN1C=NC(C)C(=C)S1(=O)=O | false | CCCC1CCC(C)C(C)C1(C)C | C=C1CN=CNS1(=O)=O | 198.247 | 51.5528 | 0.1955 | 3 | 0 | 23 | 49.74 |
CC1=COC2=C(CO1)SC(CN)=N2 | CC1=COc2nc(CN)sc2CO1 | false | CCC1CC2CCC(C)CCC2C1 | C1=COc2ncsc2CO1 | 198.247 | 49.1794 | 1.3721 | 5 | 1 | 23 | 57.37 |
CCN(C(CN)=NC)S(=O)(=O)CO | CCN(C(CN)=NC)S(=O)(=O)CO | true | CCC(CC)C(CC)C(C)(C)CC | 209.271 | 50.799 | -1.4251 | 5 | 2 | 28 | 95.99 |
|
O=C1CC2NC(=S)NN=CC#CC12 | O=C1CC2NC(=S)NN=CC#CC12 | true | CC1CCCCCC2C(C)CC2C1 | O=C1CC2NC(=S)NN=CC#CC12 | 193.231 | 52.0394 | -0.5891 | 3 | 2 | 20 | 53.49 |
CS(=O)(=O)C12CC3(CCC1O3)CO2 | CS(=O)(=O)C12CC3(CCC1O3)CO2 | true | CC(C)(C)C12CCC3(CCC1C3)C2 | C1CC23COC(C2)C1O3 | 204.247 | 44.9818 | 0.079 | 4 | 0 | 25 | 52.6 |
CC(=O)NC1=CC(=N)N(CC#C)S1 | C#CCn1sc(NC(C)=O)cc1=N | false | CCCC1CC(CC(C)C)CC1C | N=c1ccs[nH]1 | 195.247 | 51.3004 | 0.62067 | 4 | 2 | 22 | 57.88 |
N=C1CCCC(=NN1)C1=CSC=N1 | N=C1CCCC(c2cscn2)=NN1 | false | CC1CCCC(C2CCCC2)CC1 | N=C1CCCC(c2cscn2)=NN1 | 194.263 | 53.3644 | 1.59797 | 4 | 2 | 23 | 61.13 |
CC(=O)C1=C(C)N2C(=N)NSC2=N1 | CC(=O)c1nc2s[nH]c(=N)n2c1C | false | CC(C)C1CC2CCC(C)C2C1C | N=c1[nH]sc2nccn12 | 196.235 | 48.0159 | 0.71439 | 5 | 2 | 21 | 74.01 |
CC1(O)CC2=NSC=C2N2CC1C2 | CC1(O)Cc2nscc2N2CC1C2 | false | CC1(C)CC2CCCC2C2CC1C2 | c1snc2c1N1CC(CC2)C1 | 196.275 | 52.1448 | 0.8864 | 4 | 1 | 25 | 36.36 |
CNN(CC1CO1)C(=S)NC=CC | CC=CNC(=S)N(CC1CO1)NC | false | CCCCC(C)C(CC)CC1CC1 | C1CO1 | 201.295 | 56.0534 | 0.2297 | 3 | 2 | 28 | 39.83 |
CN=CNC1=NNC2=CSC(C)=C12 | CN=CNc1n[nH]c2csc(C)c12 | false | CCCCC1CCC2CCC(C)C12 | c1n[nH]c2cscc12 | 194.263 | 56.7464 | 2.00282 | 3 | 2 | 23 | 53.07 |
CC1CC(=O)N(C=C1)C1=NSC=N1 | CC1C=CN(c2ncsn2)C(=O)C1 | false | CC1CCC(C2CCCC2)C(C)C1 | O=C1CCC=CN1c1ncsn1 | 195.247 | 50.316 | 1.4246 | 4 | 0 | 22 | 46.09 |
CC1(C(=O)CCC1=O)C1=CSN=N1 | CC1(c2csnn2)C(=O)CCC1=O | false | CC1CCC(C)C1(C)C1CCCC1 | O=C1CCC(=O)C1c1csnn1 | 196.231 | 46.509 | 0.7278 | 5 | 0 | 21 | 59.92 |
CC1=C2N(NCC2(C)C#N)C(=N)S1 | Cc1sc(=N)n2c1C(C)(C#N)CN2 | false | CCC1(C)CCC2C(C)CC(C)C21 | N=c1scc2n1NCC2 | 194.263 | 50.0934 | 0.67587 | 5 | 2 | 23 | 64.6 |
CC1CS(=O)(=O)NC11CC1CC#C | C#CCC1CC12NS(=O)(=O)CC2C | false | CCCC1CC12CC(C)(C)CC2C | O=S1(=O)CCC2(CC2)N1 | 199.275 | 50.3745 | 0.3375 | 2 | 1 | 26 | 46.17 |
CN1C(=O)C2(CON=C2)NS1(=O)=O | CN1C(=O)C2(C=NOC2)NS1(=O)=O | false | CC1C(C)C2(CCCC2)CC1(C)C | O=C1NS(=O)(=O)NC12C=NOC2 | 205.195 | 42.0005 | -1.9524 | 5 | 1 | 20 | 88.07 |
CC(CC(=O)N1CC1)C1=NC=CS1 | CC(CC(=O)N1CC1)c1nccs1 | false | CC(CC(C)C1CC1)C1CCCC1 | O=C(CCc1nccs1)N1CC1 | 196.275 | 51.726 | 1.4789 | 3 | 0 | 25 | 32.97 |
CCC=CCC1=C(O)C(Cl)=CN1N | CCC=CCc1c(O)c(Cl)cn1N | false | CCCCCC1C(C)CC(C)C1C | c1cc[nH]c1 | 200.669 | 54.3922 | 2.0696 | 3 | 2 | 26 | 51.18 |
CCC(C)C(=C)COC1=NSN=C1 | C=C(COc1cnsn1)C(C)CC | false | CCC(C)C(C)CCC1CCCC1 | c1cnsn1 | 198.291 | 53.999 | 2.5192 | 4 | 0 | 27 | 35.01 |
CCC(O)C1=NN2NC(=N)SC2=C1 | CCC(O)c1cc2sc(=N)[nH]n2n1 | false | CCC(C)C1CC2CC(C)CC2C1 | N=c1[nH]n2nccc2s1 | 198.251 | 48.5252 | 0.64677 | 5 | 3 | 23 | 77.17 |
O=S(=O)(C1OC=CC=CO1)N1CC1 | O=S(=O)(C1OC=CC=CO1)N1CC1 | true | CC(C)(C1CCCCCC1)C1CC1 | O=S(=O)(C1OC=CC=CO1)N1CC1 | 203.219 | 44.7308 | -0.0104 | 4 | 0 | 22 | 55.61 |
CC(O)CC(C)N(N)S(=O)(=O)C=C | C=CS(=O)(=O)N(N)C(C)CC(C)O | false | CCC(C)(C)C(C)C(C)CC(C)C | 208.283 | 50.903 | -0.2052 | 4 | 2 | 29 | 83.63 |
|
CC1OS(=O)(=O)N2C=CN=C2C1C | CC1OS(=O)(=O)n2ccnc2C1C | false | CC1CC(C)(C)C2CCCC2C1C | O=S1(=O)OCCc2nccn21 | 202.235 | 45.5068 | 0.4982 | 5 | 0 | 23 | 61.19 |
CCC12CCN(OC)C(=S)N1C2C | CCC12CCN(OC)C(=S)N1C2C | true | CCC1CCC2(CC)C(C)C2C1C | S=C1NCCC2CN12 | 200.307 | 55.253 | 1.3913 | 2 | 0 | 29 | 15.48 |
C=C1CNNC(=S)NCC=C1C=O | C=C1CNNC(=S)NCC=C1C=O | true | CCC1CCCC(C)CCCC1C | C=C1C=CCNC(=S)NNC1 | 197.263 | 55.0261 | -0.3498 | 3 | 3 | 24 | 53.16 |
CC1C2C3CCC2C3C2=NSC=C12 | CC1c2csnc2C2C3CCC2C13 | false | CC1C2CCCC2C2C3CCC2C13 | c1snc2c1CC1C3CCC1C23 | 191.299 | 52.974 | 2.9998 | 2 | 0 | 26 | 12.89 |
CNC1CC(=O)N(N=C)S(=O)(=O)C1 | C=NN1C(=O)CC(NC)CS1(=O)=O | false | CCC1CC(C)C(CC)C(C)(C)C1 | O=C1CCCS(=O)(=O)N1 | 205.239 | 47.6465 | -1.2479 | 5 | 1 | 24 | 78.84 |
CC(=C)C=CN1C=C(N)C(Cl)=C1N | C=C(C)C=Cn1cc(N)c(Cl)c1N | false | CC(C)CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 197.669 | 58.4108 | 2.3527 | 3 | 2 | 25 | 56.97 |
CC1(CNN=CS1(=O)=O)OCCO | CC1(OCCO)CNN=CS1(=O)=O | false | CCCCC1(C)CCCCC1(C)C | O=S1(=O)C=NNCC1 | 208.239 | 46.8573 | -1.3272 | 6 | 2 | 25 | 87.99 |
CNC(=S)N1CC2CCNCC2=N1 | CNC(=S)N1CC2CCNCC2=N1 | true | CCC(C)C1CC2CCCCC2C1 | C1CC2CNN=C2CN1 | 198.295 | 56.7754 | -0.2282 | 3 | 2 | 27 | 39.66 |
CCN(C1=CC=NC1=O)S(C)(=O)=O | CCN(C1=CC=NC1=O)S(C)(=O)=O | true | CCC(C1CCCC1C)C(C)(C)C | O=C1C=CC=N1 | 202.235 | 48.8058 | -0.2372 | 3 | 0 | 23 | 66.81 |
CCOC(C)COCC1=CC=NS1 | CCOC(C)COCc1ccns1 | false | CCCC(C)CCCC1CCCC1 | c1cnsc1 | 201.291 | 52.858 | 2.0847 | 4 | 0 | 28 | 31.35 |
CCNS(=O)(=O)N(C)C1=NCCN1 | CCNS(=O)(=O)N(C)C1=NCCN1 | true | CCCC(C)(C)C(C)C1CCCC1 | C1=NCCN1 | 206.271 | 50.6642 | -1.2683 | 4 | 2 | 27 | 73.8 |
COCCC1OCC1ONC(N)=S | COCCC1OCC1ONC(N)=S | true | CCCCC1CCC1CCC(C)C | C1COC1 | 206.267 | 51.0271 | -0.4449 | 4 | 2 | 27 | 65.74 |
CC12CCC(CO)C1C1=CSN=C21 | CC12CCC(CO)C1c1csnc12 | false | CCC1CCC2(C)C3CCCC3C12 | c1snc2c1C1CCCC21 | 195.287 | 52.0168 | 1.9003 | 3 | 1 | 26 | 33.12 |
CN(C=N)C(=S)N(O)CCN1CC1 | CN(C=N)C(=S)N(O)CCN1CC1 | true | CCC(C)C(C)C(C)CCC1CC1 | C1CN1 | 202.283 | 54.0772 | -0.18303 | 4 | 2 | 27 | 53.57 |
CC1C2CN2N(C1C)C(=S)NC=O | CC1C2CN2N(C(=S)NC=O)C1C | false | CCCC(C)C1C(C)C(C)C2CC21 | C1CC2CN2N1 | 199.279 | 52.7567 | -0.0433 | 3 | 1 | 26 | 35.35 |
COCC1CC(=NN=C1)S(O)(=O)=O | COCC1C=NN=C(S(=O)(=O)O)C1 | false | CCCC1CCCC(C(C)(C)C)C1 | C1=NN=CCC1 | 206.223 | 47.4586 | -0.0752 | 5 | 1 | 23 | 88.32 |
CC1NC(=S)N(C)C(=C(C)C)C1=O | CC(C)=C1C(=O)C(C)NC(=S)N1C | false | CC(C)C1C(C)C(C)CC(C)C1C | C=C1NC(=S)NCC1=O | 198.291 | 56.3397 | 1.0578 | 2 | 1 | 27 | 32.34 |
CC(C=O)=CC1=CN=C(S1)N1CC1 | CC(C=O)=Cc1cnc(N2CC2)s1 | false | CCC(C)CC1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 194.259 | 54.042 | 1.5653 | 4 | 0 | 23 | 32.97 |
CC1C(N)CC2=C(OC1=C)N=NS2 | C=C1Oc2nnsc2CC(N)C1C | false | CC1CC2CCCC2CC(C)C1C | C=C1CCCc2snnc2O1 | 197.263 | 50.5204 | 0.9501 | 5 | 1 | 24 | 61.03 |
CC(CS(O)(=O)=O)OCCNN=C | C=NNCCOC(C)CS(=O)(=O)O | false | CCCCCCC(C)CC(C)(C)C | 210.255 | 49.3813 | -0.5155 | 5 | 2 | 27 | 87.99 |
|
NC1=C2SC(=O)NC2=C2C=CCN12 | Nc1c2sc(=O)[nH]c2c2n1CC=C2 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1[nH]c2c3n(cc2s1)CC=C3 | 193.231 | 53.8821 | 1.0001 | 4 | 2 | 20 | 63.81 |
CCN(OC(C)C)S(=O)(=O)C(C)N | CCN(OC(C)C)S(=O)(=O)C(C)N | true | CCC(CC(C)C)C(C)(C)C(C)C | 210.299 | 51.1702 | 0.2828 | 4 | 1 | 31 | 72.63 |
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