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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC#CS(=O)(=O)NC1(CC1)C#N | C=CC#CS(=O)(=O)NC1(C#N)CC1 | false | CCCCC(C)(C)CC1(CC)CC1 | C1CC1 | 196.231 | 47.6065 | 0.10888 | 3 | 1 | 21 | 69.96 |
NNS(=O)(=O)C12CCC(C1)CCN2 | NNS(=O)(=O)C12CCC(CCN1)C2 | false | CCC(C)(C)C12CCCC(CC1)C2 | C1CC2CCC(C2)N1 | 205.283 | 48.9346 | -0.7308 | 4 | 3 | 28 | 84.22 |
O=C1NSC(=N1)C1CCC=C1C#N | N#CC1=CCCC1c1nc(=O)[nH]s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1nc(C2C=CCC2)s[nH]1 | 193.231 | 48.4057 | 1.15878 | 4 | 1 | 20 | 69.54 |
N=C1NC2=C(NC(=O)S2)C=CC=C1 | N=C1C=CC=Cc2[nH]c(=O)sc2N1 | false | CC1CCCCC2CC(C)CC2C1 | N=C1C=CC=Cc2[nH]c(=O)sc2N1 | 193.231 | 54.4631 | 1.40857 | 3 | 3 | 20 | 68.74 |
CON1SN=C(C=CCC#N)C1=O | COn1snc(C=CCC#N)c1=O | false | CCCCCC1CCC(CC)C1C | O=c1cns[nH]1 | 197.219 | 48.142 | 0.29008 | 6 | 0 | 20 | 67.91 |
CC1=C(C2=NSC=C2)C(=O)OCC1 | CC1=C(c2ccsn2)C(=O)OCC1 | false | CC1CCCC(C)C1C1CCCC1 | O=C1OCCC=C1c1ccsn1 | 195.243 | 50.284 | 1.8635 | 4 | 0 | 22 | 39.19 |
CC1(C)OC2=CSC(CCCN)=C12 | CC1(C)Oc2csc(CCCN)c21 | false | CCCCC1CCC2CC(C)(C)C12 | c1scc2c1CO2 | 197.303 | 55.3484 | 2.2669 | 3 | 1 | 28 | 35.25 |
CNNC(=S)N(O)C1=CCOC1=C | C=C1OCC=C1N(O)C(=S)NNC | false | CCCC(C)C(C)C1CCCC1C | C=C1C=CCO1 | 201.251 | 51.5939 | 0.1143 | 4 | 3 | 24 | 56.76 |
CC1C(C#N)N1C1=NSC(C)=C1Cl | Cc1snc(N2C(C)C2C#N)c1Cl | false | CCC1C(C)C1C1CCC(C)C1C | c1cc(N2CC2)ns1 | 213.693 | 53.203 | 2.2056 | 4 | 0 | 21 | 39.69 |
CC1CC(=CNC(=S)N1)C(O)C=O | CC1CC(C(O)C=O)=CNC(=S)N1 | false | CCC(C)C1CCC(C)CC(C)C1 | S=C1NC=CCCN1 | 200.263 | 53.1022 | -0.3136 | 3 | 3 | 25 | 61.36 |
CC(=C)C=C1C=C(C)C=NS1(=O)=O | C=C(C)C=C1C=C(C)C=NS1(=O)=O | false | CC(C)CC1CC(C)CCC1(C)C | C=C1C=CC=NS1(=O)=O | 197.259 | 54.0658 | 1.8069 | 2 | 0 | 24 | 46.5 |
CC1(N)CCCC=C1NC(=S)NO | CC1(N)CCCC=C1NC(=S)NO | true | CCC(C)CC1CCCCC1(C)C | C1=CCCCC1 | 201.295 | 55.1823 | 0.6249 | 3 | 4 | 28 | 70.31 |
CCCS(=O)(=O)C(NC)C(=O)C#C | C#CC(=O)C(NC)S(=O)(=O)CCC | false | CCCC(C)(C)C(CC)C(C)CC | 203.263 | 50.7655 | -0.441 | 4 | 1 | 26 | 63.24 |
|
OCC1OCC(=CCC=C)S1(=O)=O | C=CCC=C1COC(CO)S1(=O)=O | false | CCCCC1CCC(CC)C1(C)C | C=C1COCS1(=O)=O | 204.247 | 48.6426 | 0.2098 | 4 | 1 | 25 | 63.6 |
CC1C2C=CC(OS2(=O)=O)C1(C)C | CC1C2C=CC(OS2(=O)=O)C1(C)C | true | CC1C2CCC(CC2(C)C)C1(C)C | O=S1(=O)OC2C=CC1CC2 | 202.275 | 49.6658 | 1.3157 | 3 | 0 | 27 | 43.37 |
CNC1C2(CCN2)C=NOS1(=O)=O | CNC1C2(C=NOS1(=O)=O)CCN2 | false | CCC1C(C)(C)CCCC12CCC2 | O=S1(=O)CC2(C=NO1)CCN2 | 205.239 | 46.6952 | -1.3902 | 6 | 2 | 24 | 79.79 |
CN=C1SC=C(N1C)C(C)(N)CO | CN=c1scc(C(C)(N)CO)n1C | false | CCC1CCC(C(C)(C)CC)C1C | N=c1[nH]ccs1 | 201.295 | 53.4022 | -0.2167 | 5 | 2 | 28 | 63.54 |
CC12OC3CNCC1(O)C2S3(=O)=O | CC12OC3CNCC1(O)C2S3(=O)=O | true | CC1(C)C2CCCC3(C)C1C3(C)C2 | O=S1(=O)C2CNCC3C(O2)C31 | 205.235 | 43.8053 | -1.7673 | 5 | 2 | 24 | 75.63 |
NC12C3CCC(C1O3)C1=C2C=NS1 | NC12c3cnsc3C3CCC1OC32 | false | CC12C3CCC(C4CCCC41)C2C3 | c1nsc2c1C1C3CCC2C1O3 | 194.259 | 48.6154 | 0.9555 | 4 | 1 | 23 | 48.14 |
CC1=COC=CCC2=NSC(O)=C12 | CC1=COC=CCc2nsc(O)c21 | false | CC1CCCCCC2CCC(C)C12 | C1=COC=Cc2csnc2C1 | 195.243 | 51.3588 | 2.2959 | 4 | 1 | 22 | 42.35 |
CC1CNC(=S)N(C1)C(=N)C(C)=O | CC(=O)C(=N)N1CC(C)CNC1=S | false | CC1CCC(C)C(C(C)C(C)C)C1 | S=C1NCCCN1 | 199.279 | 54.8784 | 0.37887 | 3 | 2 | 26 | 56.19 |
NCC1CCS(=O)(=O)NC(=O)CO1 | NCC1CCS(=O)(=O)NC(=O)CO1 | true | CCC1CCC(C)CC(C)(C)CC1 | O=C1COCCCS(=O)(=O)N1 | 208.239 | 45.3409 | -1.82 | 5 | 2 | 25 | 98.49 |
CC1C2CNC2C(N)=C1S(N)(=O)=O | CC1C(S(N)(=O)=O)=C(N)C2NCC12 | false | CC1C2CCC2C(C)C1C(C)(C)C | C1=CC2NCC2C1 | 203.267 | 48.7653 | -1.3171 | 4 | 3 | 26 | 98.21 |
CC1(NC1(C)S(O)(=O)=O)C(O)C#C | C#CC(O)C1(C)NC1(C)S(=O)(=O)O | false | CCC(C)C1(C)CC1(C)C(C)(C)C | C1CN1 | 205.235 | 46.3341 | -1.0536 | 4 | 3 | 24 | 96.54 |
NC1=CC=C(S1)C=CCNCCO | Nc1ccc(C=CCNCCO)s1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 198.291 | 57.7209 | 0.9254 | 4 | 3 | 27 | 58.28 |
CC(C#N)C1=CN=NC(=N)C=C1Cl | CC(C#N)c1cnnc(=N)cc1Cl | false | CCC(C)C1CCCC(C)CC1C | N=c1ccccnn1 | 194.625 | 46.9247 | 1.23655 | 4 | 1 | 20 | 73.42 |
CCCCS(=O)(=O)C1(CC1)C(N)=N | CCCCS(=O)(=O)C1(C(=N)N)CC1 | false | CCCCC(C)(C)C1(C(C)C)CC1 | C1CC1 | 204.295 | 52.5739 | 0.66987 | 3 | 2 | 29 | 84.01 |
NS(=O)(=O)C12CC(O)(C1)C(CO)C2 | NS(=O)(=O)C12CC(CO)C(O)(C1)C2 | false | CCC1CC2(C(C)(C)C)CC1(C)C2 | C1CC2CC1C2 | 207.251 | 45.2148 | -1.4492 | 4 | 3 | 26 | 100.62 |
COC1=NC(=NS1)C1=CC(=O)N=C1 | COc1nc(C2=CC(=O)N=C2)ns1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=C1C=C(c2ncsn2)C=N1 | 195.203 | 47.937 | 0.5411 | 5 | 0 | 18 | 64.44 |
OS(=O)(=O)C1C2CC3CNC2CN13 | O=S(=O)(O)C1C2CC3CNC2CN31 | false | CC(C)(C)C1C2CC3CCC2CC31 | C1NC2CN3CC2CC13 | 204.251 | 45.7283 | -1.1238 | 4 | 2 | 25 | 69.64 |
O=C1NCC2C1CC(=O)CS2(=O)=O | O=C1CC2C(=O)NCC2S(=O)(=O)C1 | false | CC1CC2C(C)CCC2C(C)(C)C1 | O=C1CC2C(=O)NCC2S(=O)(=O)C1 | 203.219 | 43.6985 | -1.5114 | 4 | 1 | 22 | 80.31 |
CC=C(CC(C)O)C1=C(C)C=CS1 | CC=C(CC(C)O)c1sccc1C | false | CCC(CC(C)C)C1CCCC1C | c1ccsc1 | 196.315 | 59.0048 | 3.23072 | 2 | 1 | 29 | 20.23 |
CC1(COC1(CO)C=C)S(C)(=O)=O | C=CC1(CO)OCC1(C)S(C)(=O)=O | false | CCC1(CC)CCC1(C)C(C)(C)C | C1COC1 | 206.263 | 49.2146 | -0.263 | 4 | 1 | 27 | 63.6 |
C=CC1=NSN(C(=C)CC=O)C1=O | C=Cc1nsn(C(=C)CC=O)c1=O | false | CCCC(C)C1CCC(CC)C1C | O=c1cns[nH]1 | 196.231 | 52.476 | 1.0075 | 5 | 0 | 21 | 51.96 |
CNS(=O)(=O)NC(C)=NNC1CC1 | CNS(=O)(=O)NC(C)=NNC1CC1 | true | CCC(C)(C)CC(C)CCC1CC1 | C1CC1 | 206.271 | 50.3819 | -0.8744 | 4 | 3 | 27 | 82.59 |
CC1CC2=NN=CC2CNC(=S)N1 | CC1CC2=NN=CC2CNC(=S)N1 | true | CC1CCC2CCCC2CC(C)C1 | S=C1NCCC2=NN=CC2CN1 | 196.279 | 57.2324 | 0.2993 | 3 | 2 | 25 | 48.78 |
NC(=O)C1=C(O)SC2=C1C=NNC2 | NC(=O)c1c(O)sc2c1C=NNC2 | false | CC(C)C1C(C)CC2CCCCC21 | C1=NNCc2sccc21 | 197.219 | 48.9354 | -0.0103 | 5 | 3 | 20 | 87.71 |
CC(=CC#N)C1=C(N)COS1(=O)=O | CC(=CC#N)C1=C(N)COS1(=O)=O | true | CCCC(C)C1C(C)CCC1(C)C | O=S1(=O)C=CCO1 | 200.219 | 45.4552 | -0.01342 | 5 | 1 | 21 | 93.18 |
NC1=C(C=CC(=C)C2CO2)N=CS1 | C=C(C=Cc1ncsc1N)C1CO1 | false | CC1CCCC1CCC(C)C1CC1 | C=C(C=Cc1cscn1)C1CO1 | 194.259 | 54.4404 | 1.6935 | 4 | 1 | 23 | 51.44 |
CC12CC1(C)C(=C)NS(=O)(=O)C2O | C=C1NS(=O)(=O)C(O)C2(C)CC12C | false | CC1CC(C)(C)C(C)C2(C)CC12C | C=C1NS(=O)(=O)CC2CC12 | 203.263 | 48.0333 | 0.1678 | 3 | 2 | 26 | 66.4 |
OS(=O)(=O)C1OCC(=C1)C(=O)C#C | C#CC(=O)C1=CC(S(=O)(=O)O)OC1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C1=CCOC1 | 202.187 | 43.2116 | -0.6408 | 4 | 1 | 19 | 80.67 |
CCN1C(=S)NC(=C)CC=C1CC | C=C1CC=C(CC)N(CC)C(=S)N1 | false | CCC1CCC(C)CC(C)C1CC | C=C1CC=CNC(=S)N1 | 196.319 | 60.2447 | 2.3941 | 1 | 1 | 29 | 15.27 |
CC(=C)CC1(OCC1O)S(O)(=O)=O | C=C(C)CC1(S(=O)(=O)O)OCC1O | false | CC(C)CC1(C(C)(C)C)CCC1C | C1COC1 | 208.235 | 45.6694 | -0.0722 | 4 | 2 | 25 | 83.83 |
CNC1COC2=NOS(=O)(=O)CC12 | CNC1COC2=NOS(=O)(=O)CC21 | false | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)CC2CCOC2=NO1 | 206.223 | 44.5965 | -1.1057 | 6 | 1 | 23 | 76.99 |
COCCNC(=N)NC1=CC=NS1 | COCCNC(=N)Nc1ccns1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 200.267 | 53.3421 | 0.72577 | 4 | 3 | 25 | 70.03 |
CCN1OC2=C(C=CO2)N(C)C1=S | CCN1Oc2occc2N(C)C1=S | false | CCC1CC2CCCC2C(C)C1C | S=C1NOc2occc2N1 | 198.247 | 52.717 | 1.63 | 3 | 0 | 23 | 28.85 |
CC=C(C=CC#C)C1=C(Cl)C=NN1 | C#CC=CC(=CC)c1[nH]ncc1Cl | false | CCCCC(CC)C1CCCC1C | c1cn[nH]c1 | 192.649 | 55.2217 | 2.6558 | 1 | 1 | 22 | 28.68 |
CN=C1ONC2=C1SC(C#C)=C2C | C#Cc1sc2c(=NC)o[nH]c2c1C | false | CCC1CC2C(CC)CCC2C1C | N=c1o[nH]c2ccsc12 | 192.243 | 52.6007 | 1.64262 | 3 | 1 | 21 | 41.29 |
CCC1CC2C(O)CS(=O)(=O)C2O1 | CCC1CC2C(O)CS(=O)(=O)C2O1 | true | CCC1CC2C(C)CC(C)(C)C2C1 | O=S1(=O)CCC2CCOC21 | 206.263 | 46.8526 | -0.0831 | 4 | 1 | 27 | 63.6 |
CC(CN)CNC(=S)N(O)C(C)=C | C=C(C)N(O)C(=S)NCC(C)CN | false | CCC(C)CCC(C)C(C)C(C)C | 203.311 | 57.2586 | 0.6805 | 3 | 3 | 30 | 61.52 |
|
CC1(C)CCC2=C(CN1)C(N)=NS2 | CC1(C)CCc2snc(N)c2CN1 | false | CC1CCC2CCC(C)(C)CCC12 | c1nsc2c1CNCCC2 | 197.307 | 55.7661 | 1.5397 | 4 | 2 | 28 | 50.94 |
CCOC1=CC(COS1(=O)=O)C#N | CCOC1=CC(C#N)COS1(=O)=O | false | CCCC1CC(CC)CCC1(C)C | O=S1(=O)C=CCCO1 | 203.219 | 43.6838 | 0.36408 | 5 | 0 | 22 | 76.39 |
ON1C=CC2CCC(=O)N2NC1=S | O=C1CCC2C=CN(O)C(=S)NN12 | false | CC1CCC2CCC(C)C2CC1C | O=C1CCC2C=CNC(=S)NN12 | 199.235 | 48.3672 | -0.0146 | 3 | 2 | 22 | 55.81 |
CC(OC1=CC2=C(N1)N=CS2)C=C | C=CC(C)Oc1cc2scnc2[nH]1 | false | CCC(C)CC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 194.259 | 54.2577 | 2.5777 | 3 | 1 | 23 | 37.91 |
CN1C=NCS(=O)(=O)OC(=C1)C#C | C#CC1=CN(C)C=NCS(=O)(=O)O1 | false | CCC1CC(C)CCCC(C)(C)C1 | O=S1(=O)CN=CNC=CO1 | 200.219 | 48.0428 | -0.2614 | 5 | 0 | 21 | 58.97 |
CON=CC1=CC=C(S1)C=C(C)C | CON=Cc1ccc(C=C(C)C)s1 | false | CCCCC1CCC(CC(C)C)C1 | c1ccsc1 | 195.287 | 58.247 | 3.1516 | 3 | 0 | 26 | 21.59 |
CCC1C2CC=CC1C2S(O)(=O)=O | CCC1C2C=CCC1C2S(=O)(=O)O | false | CCC1C2CCCC1C2C(C)(C)C | C1=CC2CC(C1)C2 | 202.275 | 49.8546 | 1.4749 | 2 | 1 | 27 | 54.37 |
NC1=C(SC(NC(=O)CO)=C1)C=O | Nc1cc(NC(=O)CO)sc1C=O | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 200.219 | 49.8344 | 0.0736 | 5 | 3 | 21 | 92.42 |
CC(C(=C)C(O)=O)S(=O)(=O)CCO | C=C(C(=O)O)C(C)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)C(C)C(C)C | 208.235 | 47.1104 | -0.5772 | 4 | 2 | 25 | 91.67 |
|
NC(=N)N1C2C3OCCC23NC1=S | N=C(N)N1C(=S)NC23CCOC2C13 | false | CC(C)C1C(C)CC23CCCC2C13 | S=C1NC2C3OCCC23N1 | 198.251 | 50.3628 | -1.02013 | 3 | 3 | 23 | 74.37 |
N=CN1CC(CC#C)C2=NSC=C12 | C#CCC1CN(C=N)c2csnc21 | false | CCCC1CC(CC)C2CCCC12 | c1snc2c1NCC2 | 191.259 | 54.4347 | 1.67707 | 3 | 1 | 22 | 39.98 |
COC(=NN)N1C=CC(Cl)=CC1=N | COC(=NN)n1ccc(Cl)cc1=N | false | CCC(CC)C1CCC(C)CC1C | N=c1cccc[nH]1 | 200.629 | 49.3261 | 0.34517 | 5 | 2 | 22 | 76.39 |
CON=CNN=CC1=C(N)SC=C1 | CON=CNN=Cc1ccsc1N | false | CCCCCCCC1CCCC1C | c1ccsc1 | 198.251 | 54.9621 | 0.8435 | 5 | 2 | 23 | 72 |
COS(=O)(=O)C12C=CC(C=C1)C2=C | C=C1C2C=CC1(S(=O)(=O)OC)C=C2 | false | CCC(C)(C)C12CCC(CC1)C2C | C=C1C2C=CC1C=C2 | 198.243 | 49.5698 | 1.0134 | 3 | 0 | 23 | 43.37 |
CCC1OC1C1=NC(=CS1)C1CO1 | CCC1OC1c1nc(C2CO2)cs1 | false | CCC1CC1C1CCC(C2CC2)C1 | c1sc(C2CO2)nc1C1CO1 | 197.259 | 48.712 | 2.0643 | 4 | 0 | 24 | 37.95 |
NC(=S)N(OC(CO)CC=C)C=C | C=CCC(CO)ON(C=C)C(N)=S | false | CCCC(CC)CC(CC)C(C)C | 202.279 | 55.5942 | 0.5441 | 3 | 2 | 27 | 58.72 |
|
C1C2CNC3=NSC(OC1C=C2)=C3 | C1=CC2CC1CNc1cc(sn1)O2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=CC2CC1CNc1cc(sn1)O2 | 194.259 | 52.2667 | 1.8921 | 4 | 1 | 23 | 34.15 |
CC1=CCN=C(N1)OC1=NC=NS1 | CC1=CCN=C(Oc2ncns2)N1 | false | CC1CCCC(CC2CCCC2)C1 | C1=CNC(Oc2ncns2)=NC1 | 196.235 | 49.7317 | 0.7799 | 6 | 1 | 21 | 59.4 |
CC1C2COS(=O)(=O)C(=NN=C)C12 | C=NN=C1C2C(C)C2COS1(=O)=O | false | CCCC1C2C(C)C2CCC1(C)C | N=C1C2CC2COS1(=O)=O | 202.235 | 47.9998 | 0.2426 | 5 | 0 | 23 | 68.09 |
CC#CC(CS(C)(=O)=O)C(O)C#N | CC#CC(CS(C)(=O)=O)C(O)C#N | true | CCCC(CC(C)(C)C)C(C)CC | 201.247 | 48.2706 | -0.44502 | 4 | 1 | 24 | 78.16 |
|
OC(=O)C1CNC2=NSC(C=C)=C12 | C=Cc1snc2c1C(C(=O)O)CN2 | false | CCC1CCC2CCC(C(C)C)C12 | c1snc2c1CCN2 | 196.231 | 51.0715 | 1.3798 | 4 | 2 | 21 | 62.22 |
CNS(=O)(=O)N1CC(=O)C2CCC12 | CNS(=O)(=O)N1CC(=O)C2CCC21 | false | CCC(C)(C)C1CC(C)C2CCC21 | O=C1CNC2CCC12 | 204.251 | 46.2045 | -0.8861 | 3 | 1 | 25 | 66.48 |
CN1C2C3=C(NC2(C)C1=O)SN=N3 | CN1C(=O)C2(C)Nc3snnc3C12 | false | CC1C(C)C2(C)CC3CCCC3C12 | O=C1NC2c3nnsc3NC12 | 196.235 | 47.4477 | 0.2354 | 5 | 1 | 21 | 58.12 |
CC=CN1C(C=C)C(NC1=S)C=O | C=CC1C(C=O)NC(=S)N1C=CC | false | CCCC1C(C)CC(CC)C1CC | S=C1NCCN1 | 196.275 | 56.2237 | 0.8322 | 2 | 1 | 25 | 32.34 |
CCN1C2CCC1S(=O)(=O)OC=C2 | CCN1C2C=COS(=O)(=O)C1CC2 | false | CCC1C2CCCC(C)(C)C1CC2 | O=S1(=O)OC=CC2CCC1N2 | 203.263 | 48.3348 | 0.6705 | 4 | 0 | 26 | 46.61 |
CC1(CO)OC2=C(C=CC2)S1(=O)=O | CC1(CO)OC2=C(C=CC2)S1(=O)=O | true | CCC1(C)CC2CCCC2C1(C)C | O=S1(=O)COC2=C1C=CC2 | 202.231 | 46.2786 | 0.3114 | 4 | 1 | 23 | 63.6 |
COC1CC2=C(OC1=C)C(=N)SN2 | C=C1Oc2c([nH]sc2=N)CC1OC | false | CCC1CC2CCC(C)C2CC1C | C=C1CCc2[nH]sc(=N)c2O1 | 198.247 | 48.7934 | 1.01927 | 4 | 2 | 23 | 58.1 |
C1CC2OC3=C(OC2CO1)C=CS3 | c1cc2c(s1)OC1CCOCC1O2 | false | C1CCC2CC3CCCC3CC2C1 | c1cc2c(s1)OC1CCOCC1O2 | 198.243 | 48.587 | 1.6768 | 4 | 0 | 23 | 27.69 |
N#CC1(CNC2=CSN=N2)CCC1 | N#CC1(CNc2csnn2)CCC1 | false | CCC1(CCC2CCCC2)CCC1 | c1snnc1NCC1CCC1 | 194.263 | 50.2957 | 1.64388 | 5 | 1 | 23 | 61.6 |
NN(C=N)S(=O)(=O)C1(CN1)C1CC1 | N=CN(N)S(=O)(=O)C1(C2CC2)CN1 | false | CCC(C)C(C)(C)C1(C2CC2)CC1 | C1CC1C1CN1 | 204.255 | 47.1876 | -1.19153 | 5 | 3 | 25 | 109.19 |
C=C1C=NN=CC11CNS(=O)(=O)O1 | C=C1C=NN=CC12CNS(=O)(=O)O2 | false | CC1CCCCC12CCC(C)(C)C2 | C=C1C=NN=CC12CNS(=O)(=O)O2 | 201.207 | 46.8625 | -0.7838 | 5 | 1 | 20 | 80.12 |
CC1=C(CC(C)(C)O)C(O)=C(O)S1 | Cc1sc(O)c(O)c1CC(C)(C)O | false | CC1CC(C)C(CC(C)(C)C)C1C | c1ccsc1 | 202.275 | 52.3874 | 1.78112 | 4 | 3 | 27 | 60.69 |
NCC(O)C1CN1CC1=CSC=N1 | NCC(O)C1CN1Cc1cscn1 | false | CCC(C)C1CC1CC1CCCC1 | c1nc(CN2CC2)cs1 | 199.279 | 51.3732 | -0.3531 | 5 | 2 | 26 | 62.15 |
O=C1C(CCS1(=O)=O)N1C=CN=N1 | O=C1C(n2ccnn2)CCS1(=O)=O | false | CC1C(C2CCCC2)CCC1(C)C | O=C1C(n2ccnn2)CCS1(=O)=O | 201.207 | 42.4698 | -0.8357 | 6 | 0 | 20 | 81.92 |
CC1C2OC1(C1C(O)C21)S(O)(=O)=O | CC1C2OC1(S(=O)(=O)O)C1C(O)C21 | false | CC1C2C3CC(C(C)(C)C)(C3C)C12 | C1C2OC1C1CC21 | 206.219 | 41.3034 | -0.7741 | 4 | 2 | 23 | 83.83 |
CC(ONC(=S)NN=C)OC(C)=C | C=NNC(=S)NOC(C)OC(=C)C | false | CCCC(C)CCC(C)CC(C)C | 203.267 | 54.8644 | 0.8939 | 4 | 2 | 26 | 54.88 |
|
C=C1C=CC2OC3=C(OC12)C=NS3 | C=C1C=CC2Oc3sncc3OC12 | false | CC1CCC2CC3CCCC3CC12 | C=C1C=CC2Oc3sncc3OC12 | 193.227 | 49.226 | 1.7775 | 4 | 0 | 20 | 31.35 |
NC1=CN(C(=N)S1)C1=CC(=O)OC1 | N=c1sc(N)cn1C1=CC(=O)OC1 | false | CC1CCC(C2CC(C)CC2C)C1 | N=c1sccn1C1=CC(=O)OC1 | 197.219 | 47.8081 | 0.00897 | 6 | 2 | 20 | 81.1 |
C1OC2=NOC(=C2O1)C1=NSC=C1 | c1cc(-c2onc3c2OCO3)ns1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(-c2onc3c2OCO3)ns1 | 196.187 | 43.734 | 1.5268 | 6 | 0 | 17 | 57.38 |
CNNS(=O)(=O)CC(C)(O)COC | CNNS(=O)(=O)CC(C)(O)COC | true | CCCC(C)(C)CC(C)(C)CCC | 212.271 | 48.482 | -1.5624 | 5 | 3 | 29 | 87.66 |
|
CC(CO)N1C(=S)NC2C(O)C12C | CC(CO)N1C(=S)NC2C(O)C21C | false | CCC(C)C1C(C)CC2C(C)C21C | S=C1NC2CC2N1 | 202.279 | 52.3203 | -0.9409 | 3 | 3 | 27 | 55.73 |
CC(C)C1C(C#C)C2=C(Cl)C=CN12 | C#CC1c2c(Cl)ccn2C1C(C)C | false | CCC1C(C(C)C)C2CCC(C)C12 | c1cc2n(c1)CC2 | 193.677 | 54.891 | 3.069 | 1 | 0 | 25 | 4.93 |
COC1=C2SC3=C(NC=N3)C2=CO1 | COc1occ2c1sc1nc[nH]c12 | false | CCC1CCC2C3CCCC3CC12 | c1nc2sc3cocc3c2[nH]1 | 194.215 | 50.2947 | 2.3792 | 4 | 1 | 19 | 51.05 |
CC(OCC#N)=CC1=CC(O)=CS1 | CC(=Cc1cc(O)cs1)OCC#N | false | CCCCC(C)CC1CCC(C)C1 | c1ccsc1 | 195.243 | 51.1998 | 2.35468 | 4 | 1 | 22 | 53.25 |
NC(=S)NN1CC(=C)C2=COC=C12 | C=C1CN(NC(N)=S)c2cocc21 | false | CC(C)CC1CC(C)C2CCCC12 | C=C1CNc2cocc21 | 195.247 | 55.0091 | 0.861 | 3 | 2 | 22 | 54.43 |
O=S1(=O)CCC2CC3OC3C(C2)O1 | O=S1(=O)CCC2CC3OC3C(C2)O1 | true | CC1(C)CCC2CC3CC3C(C2)C1 | O=S1(=O)CCC2CC3OC3C(C2)O1 | 204.247 | 44.6618 | 0.2825 | 4 | 0 | 25 | 55.9 |
CC(N)S(=O)(=O)NCC1CCC=C1 | CC(N)S(=O)(=O)NCC1C=CCC1 | false | CC(C)C(C)(C)CCC1CCCC1 | C1=CCCC1 | 204.295 | 52.4359 | 0.1767 | 3 | 2 | 29 | 72.19 |
NN1C(=O)C(=CC=C)C2=C1C=NS2 | C=CC=C1C(=O)N(N)c2cnsc21 | false | CCCC1C(C)C(C)C2CCCC12 | C=C1C(=O)Nc2cnsc21 | 193.231 | 51.9614 | 0.9328 | 4 | 1 | 20 | 59.22 |
CC(C)C12CC1C=C(C=O)S2(=O)=O | CC(C)C12CC1C=C(C=O)S2(=O)=O | true | CCC1CC2CC2(C(C)C)C1(C)C | O=S1(=O)C=CC2CC21 | 200.259 | 48.7428 | 0.9123 | 3 | 0 | 25 | 51.21 |
CC12C3CC1(O)CC1=C2SC3=C1O | CC12c3sc4c(O)c3CC1(O)CC42 | false | CC1C2CC3(C)CC4C1CC2C43C | c1c2sc3c1CC1CC2C31 | 194.255 | 49.3476 | 1.4995 | 3 | 2 | 23 | 40.46 |
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