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(=O)CCC(=C)C1=NOC=C1Cl | C=C(CCC(C)=O)c1nocc1Cl | false | CC(C)CCC(C)C1CCCC1C | c1cnoc1 | 199.637 | 50.462 | 2.7104 | 3 | 0 | 23 | 43.1 |
CC1N2CC2CNCC2=CSN=C12 | CC1c2nscc2CNCC2CN21 | false | CC1C2CCCC2CCCC2CC21 | c1snc2c1CNCC1CN1C2 | 195.291 | 52.7297 | 0.9915 | 4 | 1 | 26 | 27.93 |
CC1=CSC2=C1C(O)CC2(N)C=C | C=CC1(N)CC(O)c2c(C)csc21 | false | CCC1(C)CC(C)C2C(C)CCC21 | c1cc2c(s1)CCC2 | 195.287 | 54.6952 | 1.83362 | 3 | 2 | 26 | 46.25 |
CN=C1SC=CN1CC1(O)CNC1 | CN=c1sccn1CC1(O)CNC1 | false | CCC1CCCC1CC1(C)CCC1 | N=c1sccn1CC1CNC1 | 199.279 | 51.6155 | -0.5856 | 5 | 2 | 26 | 49.55 |
NC1C2NCC(O)C3=C(N=NS3)C12 | NC1C2NCC(O)c3snnc3C12 | false | CC1CCC2C(C)C2C2CCCC12 | C1Cc2snnc2C2CC2N1 | 198.251 | 47.3759 | -1.0322 | 6 | 3 | 23 | 84.06 |
CCC(=C)C1=CN(C)CCS1(=O)=O | C=C(CC)C1=CN(C)CCS1(=O)=O | false | CCC(C)C1CC(C)CCC1(C)C | O=S1(=O)C=CNCC1 | 201.291 | 53.9308 | 1.1542 | 3 | 0 | 28 | 37.38 |
O=CC1CNC2CC(C2)S(=O)(=O)N1 | O=CC1CNC2CC(C2)S(=O)(=O)N1 | true | CCC1CCC2CC(C2)C(C)(C)C1 | O=S1(=O)NCCNC2CC1C2 | 204.251 | 46.7202 | -1.3925 | 4 | 2 | 25 | 75.27 |
OCC=C1N(O)C(=S)N2NCC=C12 | OCC=c1c2n(c(=S)n1O)NCC=2 | false | CCCC1C(C)C(C)C2CCCC12 | C=c1[nH]c(=S)n2c1=CCN2 | 199.235 | 49.934 | -1.63321 | 6 | 3 | 22 | 62.35 |
NC1=C(CCCC#C)NC(O)=C1Cl | C#CCCCc1[nH]c(O)c(Cl)c1N | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 198.653 | 53.6509 | 1.9118 | 2 | 3 | 24 | 62.04 |
CNC(=S)N(C)C(CO)=CC=CC | CC=CC=C(CO)N(C)C(=S)NC | false | CCCCC(CC)C(C)C(C)CC | 200.307 | 59.4035 | 0.8748 | 2 | 2 | 29 | 35.5 |
|
CCN(C)N=C1ONC=C(Cl)C1=N | CCN(C)N=c1o[nH]cc(Cl)c1=N | false | CCC(C)CC1CCCC(C)C1C | N=c1cc[nH]oc1=N | 202.645 | 47.7904 | 0.50797 | 4 | 2 | 24 | 68.38 |
CC1(C)CC2=CSC(C(N)CN)=C12 | CC1(C)Cc2csc(C(N)CN)c21 | false | CCC(C)C1CCC2CC(C)(C)C21 | c1scc2c1CC2 | 196.319 | 57.0318 | 1.5403 | 3 | 2 | 29 | 52.04 |
CC1=C(OC2=NSN=N2)C2CN2C1 | CC1=C(Oc2nnsn2)C2CN2C1 | false | CC1CC2CC2C1CC1CCCC1 | C1=C(Oc2nnsn2)C2CN2C1 | 196.235 | 46.393 | 0.2837 | 6 | 0 | 21 | 50.91 |
COC1=NSC(C)=C1C=NN1CC1 | COc1nsc(C)c1C=NN1CC1 | false | CCC1CCC(C)C1CCC1CC1 | C(=NN1CC1)c1cnsc1 | 197.263 | 52.57 | 1.10962 | 5 | 0 | 24 | 37.49 |
NC(=O)C1NC1C1=NSC(=C1)C#C | C#Cc1cc(C2NC2C(N)=O)ns1 | false | CCC1CCC(C2CC2C(C)C)C1 | c1cc(C2CN2)ns1 | 193.231 | 48.9081 | -0.3774 | 4 | 2 | 20 | 77.92 |
CN1CC(C1C=C)C1=C(O)C=NS1 | C=CC1C(c2sncc2O)CN1C | false | CCC1C(C)CC1C1CCCC1C | c1cc(C2CNC2)sn1 | 196.275 | 53.1348 | 1.4323 | 4 | 1 | 25 | 36.36 |
CS(=O)(=O)CC12CCCC1(O2)C=C | C=CC12CCCC1(CS(C)(=O)=O)O2 | false | CCC12CCCC1(CC(C)(C)C)C2 | C1CC2OC2C1 | 202.275 | 50.3058 | 0.9087 | 3 | 0 | 27 | 46.67 |
NC1=CSN=C1NC1=CC=CC=C1 | Nc1csnc1Nc1ccccc1 | false | CC1CCCC1CC1CCCCC1 | c1ccc(Nc2ccsn2)cc1 | 191.259 | 56.2511 | 2.4689 | 4 | 2 | 22 | 50.94 |
CC1(CCC1N1CS(=O)(=O)C1)C=O | CC1(C=O)CCC1N1CS(=O)(=O)C1 | false | CCC1(C)CCC1C1CC(C)(C)C1 | O=S1(=O)CN(C2CCC2)C1 | 203.263 | 47.6858 | -0.0006 | 4 | 0 | 26 | 54.45 |
CC1CC2C3C(N13)S(=O)(=O)CN2C | CC1CC2C3C(N13)S(=O)(=O)CN2C | true | CC1CC(C)(C)C2C3C(C)CC1C32 | O=S1(=O)CNC2CCN3C2C31 | 202.279 | 48.8318 | -0.5248 | 4 | 0 | 27 | 40.39 |
C=CC1=CC2=C(C=CS2)C2CN2C1 | C=CC1=Cc2sccc2C2CN2C1 | false | CCC1CC2CCCC2C2CC2C1 | C1=Cc2sccc2C2CN2C1 | 189.283 | 56.807 | 2.6878 | 2 | 0 | 24 | 3.01 |
NCC1(CN)CC2=C(NSC2=O)O1 | NCC1(CN)Cc2c([nH]sc2=O)O1 | false | CCC1(CC)CC2CCC(C)C2C1 | O=c1s[nH]c2c1CCO2 | 201.251 | 50.1115 | -0.9725 | 5 | 3 | 24 | 94.13 |
CCOCCOC(C)CS(O)(=O)=O | CCOCCOC(C)CS(=O)(=O)O | false | CCCCCCC(C)CC(C)(C)C | 212.267 | 48.3226 | 0.3158 | 4 | 1 | 29 | 72.83 |
|
OC1C2CNCC1(O)CNC(=S)N2 | OC1C2CNCC1(O)CNC(=S)N2 | true | CC1CCC2(C)CCCC(C1)C2C | S=C1NCC2CNCC(C2)N1 | 203.267 | 51.3507 | -2.4721 | 4 | 5 | 26 | 76.55 |
COC12CC1(N)CN(C(N)=S)C2=C | C=C1N(C(N)=S)CC2(N)CC12OC | false | CCC12CC1(C)CC(C(C)C)C2C | C=C1NCC2CC12 | 199.279 | 53.9068 | -0.4543 | 3 | 2 | 26 | 64.51 |
CCC1=CSC(N)=C1C(=C)C(C)=O | C=C(C(C)=O)c1c(CC)csc1N | false | CCC1CCC(C)C1C(C)C(C)C | c1ccsc1 | 195.287 | 57.8244 | 2.4949 | 3 | 1 | 26 | 43.09 |
CNCC1=NC2=C(OCCC2C)S1 | CNCc1nc2c(s1)OCCC2C | false | CCCC1CC2CCCC(C)C2C1 | c1nc2c(s1)OCCC2 | 198.291 | 53.4047 | 1.7485 | 4 | 1 | 27 | 34.15 |
CNC1=C(CN)S(=O)(=O)NC(=C)N1 | C=C1NC(NC)=C(CN)S(=O)(=O)N1 | false | CCC1CC(C)CC(C)(C)C1CC | C=C1NC=CS(=O)(=O)N1 | 204.255 | 49.4713 | -1.6726 | 5 | 4 | 25 | 96.25 |
O=C1CC2(CC2)C(=O)CNC(=S)N1 | O=C1CC2(CC2)C(=O)CNC(=S)N1 | true | CC1CCC(C)C2(CC2)CC(C)C1 | O=C1CC2(CC2)C(=O)CNC(=S)N1 | 198.247 | 50.0344 | -0.2699 | 3 | 2 | 23 | 58.2 |
CC(CC=O)=NNC1=NNC=C1Cl | CC(CC=O)=NNc1n[nH]cc1Cl | false | CCCC(C)CCC1CCCC1C | c1cn[nH]c1 | 200.629 | 51.0104 | 1.4399 | 4 | 2 | 22 | 70.14 |
CC1=NC(=C)C(C)(C)S(=O)(=O)ON1 | C=C1N=C(C)NOS(=O)(=O)C1(C)C | false | CC1CCC(C)(C)C(C)(C)C(C)C1 | C=C1CS(=O)(=O)ONC=N1 | 204.251 | 49.4685 | 0.5617 | 5 | 1 | 25 | 67.76 |
CN(CC1C=CC2=NSC=C12)C=N | CN(C=N)CC1C=Cc2nscc21 | false | CCC(C)CC1CCC2CCCC21 | C1=Cc2nscc2C1 | 193.275 | 55.3027 | 1.79237 | 3 | 1 | 24 | 39.98 |
CC(C)C1=C(O)C(C2CN2)=C(O)S1 | CC(C)c1sc(O)c(C2CN2)c1O | false | CC(C)C1CC(C)C(C2CC2)C1C | c1cc(C2CN2)cs1 | 199.275 | 52.4813 | 1.927 | 4 | 3 | 26 | 62.4 |
CC1=C(NSC1=O)C(C)(CN)CO | Cc1c(C(C)(CN)CO)[nH]sc1=O | false | CCC(C)(CC)C1CCC(C)C1C | O=c1cc[nH]s1 | 202.279 | 53.1689 | -0.04648 | 4 | 3 | 27 | 79.11 |
C=CC1=CC2CCC3OC23S1(=O)=O | C=CC1=CC2CCC3OC23S1(=O)=O | true | CCC1CC2CCC3CC23C1(C)C | O=S1(=O)C=CC2CCC3OC231 | 198.243 | 47.5278 | 0.9898 | 3 | 0 | 23 | 46.67 |
C1CC2=CC1ON=CC1=CSC2=N1 | C1=NOC2C=C(CC2)c2nc1cs2 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=NOC2C=C(CC2)c2nc1cs2 | 192.243 | 51.792 | 2.053 | 4 | 0 | 21 | 34.48 |
CCC1=CSC2=NNCC(=C)CN12 | C=C1CNN=C2SC=C(CC)N2C1 | false | CCC1CCC2CCCC(C)CC12 | C=C1CNN=C2SC=CN2C1 | 195.291 | 57.2487 | 1.717 | 4 | 1 | 26 | 27.63 |
CC1=C(Cl)C(=C(O1)C#N)C(C)(C)C | Cc1oc(C#N)c(C(C)(C)C)c1Cl | false | CCC1CC(C)C(C)C1C(C)(C)C | c1ccoc1 | 197.665 | 51.87 | 3.4106 | 2 | 0 | 25 | 36.93 |
O=C1NC2=C(S1)C1NC1CC2C#N | N#CC1CC2NC2c2sc(=O)[nH]c21 | false | CCC1CC2CC2C2CC(C)CC12 | O=c1[nH]c2c(s1)C1NC1CC2 | 193.231 | 47.5754 | 0.46018 | 4 | 2 | 20 | 78.59 |
OC1CC2CC1C(O2)C1=CN=NS1 | OC1CC2CC1C(c1cnns1)O2 | false | CC1CC2CC1C(C1CCCC1)C2 | c1nnsc1C1OC2CCC1C2 | 198.247 | 46.2538 | 0.7489 | 5 | 1 | 23 | 55.24 |
CC(N)C1=CC(C)NNS(=O)(=O)C1 | CC1C=C(C(C)N)CS(=O)(=O)NN1 | false | CC1CCC(C)(C)CC(C(C)C)C1 | O=S1(=O)CC=CCNN1 | 205.283 | 51.2526 | -0.9139 | 4 | 3 | 28 | 84.22 |
CCCC12CC3NCC1C3S2(=O)=O | CCCC12CC3NCC1C3S2(=O)=O | true | CCCC12CC3CCC1C3C2(C)C | O=S1(=O)C2CC3NCC2C31 | 201.291 | 50.2445 | 0.314 | 3 | 1 | 28 | 46.17 |
C=C1C2CN2S(=O)(=O)C2=C1C=CS2 | C=C1c2ccsc2S(=O)(=O)N2CC12 | false | CC1C2CCCC2C(C)(C)C2CC12 | C=C1c2ccsc2S(=O)(=O)N2CC12 | 213.283 | 51.0328 | 1.1478 | 3 | 0 | 20 | 37.15 |
COC1(C)OCCNC2=CSC=C12 | COC1(C)OCCNc2cscc21 | false | CCC1(C)CCCCC2CCCC21 | c1scc2c1COCCN2 | 199.275 | 53.1217 | 2.0093 | 4 | 1 | 26 | 30.49 |
NC(C1CC1)C1CC2=C(N1)N=NS2 | NC(C1CC1)C1Cc2snnc2N1 | false | CC(C1CC1)C1CC2CCCC2C1 | C1CC1CC1Cc2snnc2N1 | 196.279 | 51.7231 | 0.612 | 5 | 2 | 25 | 63.83 |
OC1CC(C1)N=CNC1=NSC=C1 | OC1CC(N=CNc2ccsn2)C1 | false | CC1CC(CCCC2CCCC2)C1 | C(=NC1CCC1)Nc1ccsn1 | 197.263 | 53.2575 | 1.1066 | 4 | 2 | 24 | 57.51 |
CC(CC=CNC(N)=S)C(C)(C)O | CC(CC=CNC(N)=S)C(C)(C)O | true | CC(C)CCCCC(C)C(C)(C)C | 202.323 | 59.1399 | 1.1304 | 2 | 3 | 31 | 58.28 |
|
O=C1CC(CNN=C1)C1=CC=CS1 | O=C1C=NNCC(c2cccs2)C1 | false | CC1CCCCC(C2CCCC2)C1 | O=C1C=NNCC(c2cccs2)C1 | 194.259 | 53.1787 | 1.3799 | 4 | 1 | 23 | 41.46 |
CCCOC1=NN=C(NCC=C)S1 | C=CCNc1nnc(OCCC)s1 | false | CCCCC1CCC(CCCC)C1 | c1nncs1 | 199.279 | 54.3817 | 1.9248 | 5 | 1 | 26 | 47.04 |
O=S1(=O)NC=CC2C(OC12)C1CC1 | O=S1(=O)NC=CC2C(C3CC3)OC21 | false | CC1(C)CCCC2C(C3CC3)CC21 | O=S1(=O)NC=CC2C(C3CC3)OC21 | 201.247 | 46.0705 | 0.1842 | 3 | 1 | 24 | 55.4 |
NC(=S)NC1=NC(=C)C=CC11CC1 | C=C1C=CC2(CC2)C(NC(N)=S)=N1 | false | CC(C)CC1CC(C)CCC12CC2 | C=C1C=CC2(C=N1)CC2 | 193.275 | 57.3031 | 1.0818 | 2 | 2 | 24 | 50.41 |
CC1=C(Cl)C(CC=O)=CN1CC=C | C=CCn1cc(CC=O)c(Cl)c1C | false | CCCC1CC(CCC)C(C)C1C | c1cc[nH]c1 | 197.665 | 54.144 | 2.37732 | 2 | 0 | 25 | 22 |
NN=CC1=CN2C(CO)=CSC2=C1 | NN=Cc1cc2scc(CO)n2c1 | false | CCCC1CC2CCC(CC)C2C1 | c1cc2sccn2c1 | 195.247 | 52.9782 | 0.7857 | 5 | 2 | 22 | 63.02 |
CC1=C(N)SC(=C1)C1CC(O)C1=O | Cc1cc(C2CC(O)C2=O)sc1N | false | CC1CC(C2CC(C)C2C)CC1C | O=C1CCC1c1cccs1 | 197.259 | 51.8402 | 1.05602 | 4 | 2 | 24 | 63.32 |
CC1CNC2CC3CN3S(=O)(=O)C12 | CC1CNC2CC3CN3S(=O)(=O)C12 | true | CC1CCC2CC3CC3C(C)(C)C12 | O=S1(=O)C2CCNC2CC2CN21 | 202.279 | 48.7735 | -0.6194 | 3 | 1 | 27 | 49.18 |
CC(C=NO)N1C=CC=CNC1=S | CC(C=NO)N1C=CC=CNC1=S | true | CCCC(C)C1CCCCCC1C | S=C1NC=CC=CN1 | 197.263 | 55.5932 | 1.0524 | 3 | 2 | 24 | 47.86 |
CC1=C2N(SN(C(O)=O)C2=O)C=C1 | Cc1ccn2sn(C(=O)O)c(=O)c12 | false | CC(C)C1CC2CCC(C)C2C1C | O=c1[nH]sn2cccc12 | 198.203 | 47.6938 | 0.99702 | 5 | 1 | 19 | 63.71 |
CC1(C)C=C(C2CC12)S(=O)(=O)C#N | CC1(C)C=C(S(=O)(=O)C#N)C2CC21 | false | CCC(C)(C)C1CC(C)(C)C2CC12 | C1=CC2CC2C1 | 197.259 | 47.9938 | 1.44208 | 3 | 0 | 24 | 57.93 |
OCC1OCC2CC1(C=C)S2(=O)=O | C=CC12CC(COC1CO)S2(=O)=O | false | CCC1CCC2CC1(CC)C2(C)C | O=S1(=O)C2COCC1C2 | 204.247 | 47.0786 | -0.5106 | 4 | 1 | 25 | 63.6 |
O=S1(=O)NNCC(C#C)=C1CC#N | C#CC1=C(CC#N)S(=O)(=O)NNC1 | false | CCCC1C(CC)CCCC1(C)C | O=S1(=O)C=CCNN1 | 197.219 | 46.1472 | -0.77502 | 4 | 2 | 20 | 81.99 |
O=C1NOC2=C1SN=C2OCC#C | C#CCOc1nsc2c(=O)[nH]oc12 | false | CCCCC1CCC2C(C)CCC12 | O=c1[nH]oc2cnsc12 | 196.187 | 46.8347 | 0.5896 | 5 | 1 | 17 | 68.12 |
NC1C(NN=C)C1NS(=O)(=O)C=C | C=CS(=O)(=O)NC1C(N)C1NN=C | false | CCCC1C(C)C1CC(C)(C)CC | C1CC1 | 204.255 | 50.4886 | -1.6674 | 5 | 3 | 25 | 96.58 |
CCC(=N)N(C(=N)OC)S(C)(=O)=O | CCC(=N)N(C(=N)OC)S(C)(=O)=O | true | CCC(C)C(C(C)CC)C(C)(C)C | 207.255 | 49.4362 | 0.21644 | 5 | 2 | 26 | 94.31 |
|
OCS(=O)(=O)C1CN2C=NC(O)=C12 | O=S(=O)(CO)C1Cn2cnc(O)c21 | false | CCC(C)(C)C1CC2CCC(C)C21 | c1ncn2c1CC2 | 204.207 | 42.6384 | -0.992 | 6 | 2 | 21 | 92.42 |
OC1CC2CS(=O)(=O)C3CC1NC23 | O=S1(=O)CC2CC(O)C3CC1C2N3 | false | CC1CC2CC(C)(C)C3CC1CC23 | O=S1(=O)CC2CCC3CC1C2N3 | 203.263 | 47.0173 | -1.1053 | 4 | 2 | 26 | 66.4 |
OCS(=O)(=O)C1C2NCCC12C#C | C#CC12CCNC1C2S(=O)(=O)CO | false | CCC(C)(C)C1C2CCCC21CC | C1CC2CC2N1 | 201.247 | 47.4673 | -1.2853 | 4 | 2 | 24 | 66.4 |
CC1=NN=CC1C1=C(SC=C1)C#N | CC1=NN=CC1c1ccsc1C#N | false | CCC1CCCC1C1CCCC1C | C1=NN=CC1c1ccsc1 | 189.243 | 53.376 | 2.16368 | 4 | 0 | 20 | 48.51 |
CNCC(CNC)S(=O)(=O)N(C)N | CNCC(CNC)S(=O)(=O)N(C)N | true | CCCC(CCC)C(C)(C)C(C)C | 210.303 | 52.5116 | -2.0709 | 5 | 3 | 31 | 87.46 |
|
NC1(CC1)C=CS(=O)(=O)N(O)C=O | NC1(C=CS(=O)(=O)N(O)C=O)CC1 | false | CCC(C)C(C)(C)CCC1(C)CC1 | C1CC1 | 206.223 | 43.9017 | -0.8312 | 5 | 2 | 23 | 100.7 |
CC1CN(C=N)C=C1S(=O)(=O)NN | CC1CN(C=N)C=C1S(=O)(=O)NN | true | CCC1CC(C)C(C(C)(C)CC)C1 | C1=CNCC1 | 204.255 | 48.9796 | -0.82033 | 4 | 3 | 25 | 99.28 |
CCC#CC#CCC1=CSC(C)=C1 | CCC#CC#CCc1csc(C)c1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 188.295 | 58.603 | 3.01582 | 1 | 0 | 25 | 0 |
CC#CCN1CC(NNC1=S)C=C | C=CC1CN(CC#CC)C(=S)NN1 | false | CCCCC1CC(CC)CCC1C | S=C1NCCNN1 | 195.291 | 57.8774 | 0.259 | 2 | 2 | 26 | 27.3 |
O=C1NC(=CS1)C12CC1NN=CC2 | O=c1[nH]c(C23CC=NNC2C3)cs1 | false | CC1CCC(C23CCCCC2C3)C1 | O=c1[nH]c(C23CC=NNC2C3)cs1 | 195.247 | 51.2674 | 0.4256 | 4 | 2 | 22 | 57.25 |
NC(=S)N(O)C(=NCCC=O)C#C | C#CC(=NCCC=O)N(O)C(N)=S | false | CCCCCC(CC)C(C)C(C)C | 199.235 | 52.2269 | -0.4581 | 4 | 2 | 22 | 78.92 |
|
O=S1(=O)C=CC2C3C2C11CC3CN1 | O=S1(=O)C=CC2C3C4CNC1(C4)C23 | false | CC1(C)CCC2C3C4CCC1(C4)C23 | O=S1(=O)C=CC2C3C4CNC1(C4)C23 | 197.259 | 47.3705 | 0.1101 | 3 | 1 | 24 | 46.17 |
CCS(=O)(=O)C(C)(O)CNCC#C | C#CCNCC(C)(O)S(=O)(=O)CC | false | CCCCCC(C)(C)C(C)(C)CC | 205.279 | 51.7873 | -0.6476 | 4 | 2 | 28 | 66.4 |
|
NCC12CC(N1)S(=O)(=O)N(C2)C=C | C=CN1CC2(CN)CC(N2)S1(=O)=O | false | CCC1CC2(CC)CC(C2)C1(C)C | O=S1(=O)NCC2CC1N2 | 203.267 | 49.1489 | -1.2078 | 4 | 2 | 26 | 75.43 |
NN=C1C2C3OC1C(C23)S(O)(=O)=O | NN=C1C2OC3C1C3C2S(=O)(=O)O | false | CCC1C2CC3C1C3C2C(C)(C)C | N=C1C2CC3C(O2)C13 | 204.207 | 42.6 | -1.4155 | 5 | 2 | 21 | 101.98 |
CC(C#N)C1(O)CS(=O)(=O)OC1C | CC(C#N)C1(O)CS(=O)(=O)OC1C | true | CCC(C)C1(C)CC(C)(C)CC1C | O=S1(=O)CCCO1 | 205.235 | 44.0606 | -0.37432 | 5 | 1 | 24 | 87.39 |
O=C1C2CNC1S(=O)(=O)OCC=C2 | O=C1C2C=CCOS(=O)(=O)C1NC2 | false | CC1C2CCCCC(C)(C)C1CC2 | O=C1C2C=CCOS(=O)(=O)C1NC2 | 203.219 | 44.2995 | -0.9828 | 5 | 1 | 22 | 72.47 |
CCC1CNCC2=C(N1)SN=C2N | CCC1CNCc2c(N)nsc2N1 | false | CCC1CCCC2C(C)CCC2C1 | c1nsc2c1CNCCN2 | 198.295 | 55.9348 | 1.019 | 5 | 3 | 27 | 62.97 |
CNN=C(C)C12CC1CS(=O)(=O)O2 | CNN=C(C)C12CC1CS(=O)(=O)O2 | true | CCCC(C)C12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2O1 | 204.251 | 47.8785 | -0.2996 | 5 | 1 | 25 | 67.76 |
CC1=CNC(S1)=NC1(CO)CC1N | Cc1c[nH]c(=NC2(CO)CC2N)s1 | false | CCC1(CC2CCC(C)C2)CC1C | c1csc(=NC2CC2)[nH]1 | 199.279 | 51.3789 | -0.25258 | 4 | 3 | 26 | 74.4 |
CC1CCC(C)(CC1)C1=NSN=N1 | CC1CCC(C)(c2nnsn2)CC1 | false | CC1CCC(C)(C2CCCC2)CC1 | C1CCC(c2nnsn2)CC1 | 197.307 | 52.688 | 2.4009 | 4 | 0 | 28 | 38.67 |
O=C1NSC(CC23CN2N=CC3)=N1 | O=c1nc(CC23CC=NN2C3)s[nH]1 | false | CC1CCC(CC23CCCC2C3)C1 | O=c1nc(CC23CC=NN2C3)s[nH]1 | 196.235 | 48.9847 | -0.1822 | 5 | 1 | 21 | 61.12 |
O=S(=O)(OCCC#N)N1C=NN=C1 | N#CCCOS(=O)(=O)n1cnnc1 | false | CCCCCC(C)(C)C1CCCC1 | c1nnc[nH]1 | 202.195 | 40.5218 | -0.69872 | 7 | 0 | 19 | 97.87 |
OC1C2C3CC(C2CC=C3)S1(=O)=O | O=S1(=O)C(O)C2C3C=CCC2C1C3 | false | CC1C2C3CCCC2C(C3)C1(C)C | O=S1(=O)CC2C3C=CCC2C1C3 | 200.259 | 47.5586 | 0.314 | 3 | 1 | 25 | 54.37 |
NC1=CC(Cl)=C2OC(=CC2=C1)C#C | C#Cc1cc2cc(N)cc(Cl)c2o1 | false | CCC1CC2CC(C)CC(C)C2C1 | c1ccc2occc2c1 | 191.617 | 53.5714 | 2.6497 | 2 | 1 | 19 | 39.16 |
O=S1(=O)CC2OC3CC4C(C14)C2O3 | O=S1(=O)CC2OC3CC4C(C2O3)C41 | false | CC1(C)CC2CC3CC2C2C(C3)C21 | O=S1(=O)CC2OC3CC4C(C2O3)C41 | 202.231 | 42.7058 | -0.4568 | 4 | 0 | 23 | 52.6 |
CCC1=CC(O)C2=C(C1)C(C)=CS2 | CCC1=CC(O)c2scc(C)c2C1 | false | CCC1CC(C)C2CCC(C)C2C1 | C1=CCc2sccc2C1 | 194.299 | 56.0938 | 2.98242 | 2 | 1 | 27 | 20.23 |
CC(=C)C1(CNC(=S)NC1=O)C#C | C#CC1(C(=C)C)CNC(=S)NC1=O | false | CCC1(C(C)C)CCC(C)CC1C | O=C1CCNC(=S)N1 | 194.259 | 54.8234 | 0.1864 | 2 | 2 | 23 | 41.13 |
CC12CC(COC1)C1=C2C(Cl)=CS1 | CC12COCC(C1)c1scc(Cl)c12 | false | CC1CCC2C3CCCC(C)(C3)C12 | c1cc2c(s1)C1COCC2C1 | 214.717 | 54.858 | 3.1767 | 2 | 0 | 24 | 9.23 |
CC1(CC2NC2C1)C1=NC=C(O)S1 | CC1(c2ncc(O)s2)CC2NC2C1 | false | CC1CCC(C2(C)CC3CC3C2)C1 | c1csc(C2CC3NC3C2)n1 | 196.275 | 51.0765 | 1.2406 | 4 | 2 | 25 | 55.06 |
NC1=NC2=C(S1)C1CC2(N)C1CO | Nc1nc2c(s1)C1CC2(N)C1CO | false | CCC1C2CC1(C)C1CC(C)CC21 | c1nc2c(s1)C1CC2C1 | 197.263 | 50.3256 | -0.0113 | 5 | 3 | 24 | 85.16 |
CN1SC2=C(C=CC(O)CC2)C1=N | Cn1sc2c(c1=N)C=CC(O)CC2 | false | CC1CCC2CC(C)C(C)C2CC1 | N=c1[nH]sc2c1C=CCCC2 | 196.275 | 52.5065 | 0.88637 | 4 | 2 | 25 | 49.01 |
CN=C1C=C(CN)C2=C(Cl)C=CN12 | CN=C1C=C(CN)c2c(Cl)ccn21 | false | CCC1CC(CC)C2C(C)CCC12 | N=C1C=Cc2cccn21 | 195.653 | 55.2304 | 1.3736 | 3 | 1 | 23 | 43.31 |
CC1C2N1C1=C(NO)C=CC2=C1Cl | CC1C2c3ccc(NO)c(c3Cl)N12 | false | CCC1CCC2C(C)C1C1C(C)C21 | c1cc2cc(c1)N1CC21 | 196.637 | 51.5432 | 2.4043 | 3 | 2 | 22 | 35.27 |
CC1OC2=C(NS(=O)(=O)C=CN2)O1 | CC1OC2=C(NS(=O)(=O)C=CN2)O1 | true | CC1CC2CCCC(C)(C)CC2C1 | O=S1(=O)C=CNC2=C(N1)OCO2 | 204.207 | 42.9892 | -0.5004 | 5 | 2 | 21 | 76.66 |
N=C1NNCC1(C#C)S(=O)(=O)C=O | C#CC1(S(=O)(=O)C=O)CNNC1=N | false | CCC(C)(C)C1(CC)CCCC1C | N=C1CCNN1 | 201.207 | 46.0994 | -1.95153 | 5 | 3 | 20 | 99.12 |
CC(CCOCC1=NSC=C1)C=O | CC(C=O)CCOCc1ccsn1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 199.275 | 51.615 | 1.8848 | 4 | 0 | 26 | 39.19 |
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