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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1OC=C(S1)C1CC=CC11CN1 | O=c1occ(C2CC=CC23CN3)s1 | false | CC1CCC(C2CCCC23CC3)C1 | O=c1occ(C2CC=CC23CN3)s1 | 195.243 | 50.0867 | 1.0868 | 4 | 1 | 22 | 52.15 |
ON=C1C=CCOCC2=C1SC=N2 | ON=C1C=CCOCc2ncsc21 | false | CCC1CCCCCC2CCCC12 | N=C1C=CCOCc2ncsc21 | 196.231 | 49.2335 | 1.4078 | 5 | 1 | 21 | 54.71 |
CN1CC2(CO)C(O)C=CN2C1=S | CN1CC2(CO)C(O)C=CN2C1=S | true | CCC12CC(C)C(C)C1CCC2C | S=C1NCC2CC=CN12 | 200.263 | 52.0306 | -0.862 | 3 | 2 | 25 | 46.94 |
O=S1(=O)C=CC=CCC2=NOC1C2 | O=S1(=O)C=CC=CCC2=NOC1C2 | true | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)C=CC=CCC2=NOC1C2 | 199.231 | 48.7418 | 0.9772 | 4 | 0 | 22 | 55.73 |
C=COC1=C2CCN=C2N(S1)C=C | C=COC1=C2CCN=C2N(C=C)S1 | false | CCCC1CC(CC)C2CCCC12 | C1=C2CCN=C2NS1 | 194.259 | 54.854 | 2.2676 | 4 | 0 | 23 | 24.83 |
N=C1SN=C2C3CCCC(N12)C3=O | N=c1snc2n1C1CCCC2C1=O | false | CC1CCC2C3CCCC(C3C)C12 | N=c1snc2n1C1CCCC2C1=O | 195.247 | 46.5947 | 0.81537 | 5 | 1 | 22 | 58.74 |
NC1=C2N=C(OC2=NS1)C(=C)C#N | C=C(C#N)c1nc2c(N)snc2o1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1nc2csnc2o1 | 192.203 | 48.7404 | 1.40328 | 6 | 1 | 17 | 88.73 |
CN1C(=S)NOC(C=C1C#C)C#N | C#CC1=CC(C#N)ONC(=S)N1C | false | CCC1CCC(C)C(C)C(CC)C1 | S=C1NC=CCON1 | 193.231 | 50.8987 | 0.14718 | 3 | 1 | 20 | 48.29 |
CCC(=C)OC1CC2=CSN=C2C1 | C=C(CC)OC1Cc2csnc2C1 | false | CCC(C)CC1CC2CCCC2C1 | c1snc2c1CCC2 | 195.287 | 53.826 | 2.5506 | 3 | 0 | 26 | 22.12 |
CC=CC(N(N)S(N)(=O)=O)=C(C)C | CC=CC(=C(C)C)N(N)S(N)(=O)=O | false | CCCC(C(C)C)C(C)C(C)(C)C | 205.283 | 52.3216 | 0.2356 | 3 | 2 | 28 | 89.42 |
|
CC1CNC(=S)N(N=C)C11CC1O | C=NN1C(=S)NCC(C)C12CC2O | false | CCC1C(C)CCC(C)C12CC2C | S=C1NCCC2(CC2)N1 | 199.279 | 54.5075 | -0.0684 | 3 | 2 | 26 | 47.86 |
CC1=C2CCC(C)=CCN=C(N1)S2 | CC1=CCN=C2NC(C)=C(CC1)S2 | false | CC1CCCC2CC(C)C(CC1)C2 | C1=CCN=C2NC=C(CC1)S2 | 194.303 | 58.7197 | 2.6504 | 3 | 1 | 27 | 24.39 |
CC12NC(=S)NC1C(N)CN1CC21 | CC12NC(=S)NC1C(N)CN1CC12 | false | CC1CC2C(C)CC3CC3C2(C)C1 | S=C1NC2CCN3CC3C2N1 | 198.295 | 54.3988 | -1.3835 | 3 | 3 | 27 | 53.09 |
NN1CC2(O)CC2(CC=C)S1(=O)=O | C=CCC12CC1(O)CN(N)S2(=O)=O | false | CCCC12CC1(C)CC(C)C2(C)C | O=S1(=O)NCC2CC21 | 204.251 | 46.925 | -1.0448 | 4 | 2 | 25 | 83.63 |
CCC(O)(CNS(C)(=O)=O)COC | CCC(O)(CNS(C)(=O)=O)COC | true | CCCC(C)(CC)CCC(C)(C)C | 211.283 | 49.9633 | -0.6769 | 4 | 2 | 30 | 75.63 |
|
CC1CC2C(CNC2=O)CS1(=O)=O | CC1CC2C(=O)NCC2CS1(=O)=O | false | CC1CCC2CC(C)(C)C(C)CC12 | O=C1NCC2CS(=O)(=O)CCC12 | 203.263 | 47.8555 | -0.4444 | 3 | 1 | 26 | 63.24 |
CC1CNC(C2=NN=NS2)C(C)=C1 | CC1=CC(C)CNC1c1nnns1 | false | CC1CCC(C2CCCC2)C(C)C1 | C1=CC(c2nnns2)NCC1 | 196.279 | 51.3687 | 1.1598 | 5 | 1 | 25 | 50.7 |
CCS(=O)(=O)C1=C(NC=O)OC=N1 | CCS(=O)(=O)c1ncoc1NC=O | false | CCCC1CCCC1C(C)(C)CC | c1cocn1 | 204.207 | 43.9165 | 0.0365 | 5 | 1 | 21 | 89.27 |
CC(NC=O)C1=C(N)SC(=C1)C#N | CC(NC=O)c1cc(C#N)sc1N | false | CCCC(C)C1CC(CC)CC1C | c1ccsc1 | 195.247 | 51.0611 | 1.00898 | 4 | 2 | 22 | 78.91 |
COC1CCC1(C=NO)S(C)(=O)=O | COC1CCC1(C=NO)S(C)(=O)=O | true | CCCC1(C(C)(C)C)CCC1CC | C1CCC1 | 207.251 | 47.8843 | 0.0386 | 5 | 1 | 26 | 75.96 |
OC1=CSC(N1)=NNCC1CCO1 | Oc1csc(=NNCC2CCO2)[nH]1 | false | CC1CCC(CCCC2CCC2)C1 | c1csc(=NNCC2CCO2)[nH]1 | 201.251 | 48.2572 | -0.024 | 5 | 3 | 24 | 69.64 |
OC1COCC2=C(C=CS2)C=C1O | OC1=Cc2ccsc2COCC1O | false | CC1CCCC2CCCC2CC1C | C1=Cc2ccsc2COCC1 | 198.243 | 50.5876 | 1.5381 | 4 | 2 | 23 | 49.69 |
CCCC(NC)C1=NSC=C1OC | CCCC(NC)c1nscc1OC | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 200.307 | 55.3747 | 2.2123 | 4 | 1 | 29 | 34.15 |
CC(=N)N1SC(=NC1=O)C#CCN | CC(=N)n1sc(C#CCN)nc1=O | false | CCCCC1CC(C)C(C(C)C)C1 | O=c1ncs[nH]1 | 196.235 | 51.1051 | -0.53973 | 6 | 2 | 21 | 84.76 |
C1CN1C1=CC(=CS1)C1=NC=CO1 | c1coc(-c2csc(N3CC3)c2)n1 | false | C1CCC(C2CCC(C3CC3)C2)C1 | c1coc(-c2csc(N3CC3)c2)n1 | 192.243 | 52.029 | 2.2231 | 4 | 0 | 21 | 29.04 |
C1C2N1C1CC11C2=CC2=C1SC=N2 | C1=C2C3CN3C3CC23c2scnc21 | false | C1CC2CC3C4CC4C4CC34C2C1 | C1=C2C3CN3C3CC23c2scnc21 | 188.255 | 50.668 | 1.248 | 3 | 0 | 21 | 15.9 |
OC1=CSC2=C1N=C(CC2)NC=O | O=CNC1=Nc2c(O)csc2CC1 | false | CCCC1CCC2CCC(C)C2C1 | C1=Nc2ccsc2CC1 | 196.231 | 50.5995 | 1.1759 | 4 | 2 | 21 | 61.69 |
CC1CC2CS(=O)(=O)C=C2OC1=C | C=C1OC2=CS(=O)(=O)CC2CC1C | false | CC1CC2CC(C)(C)CC2CC1C | C=C1CCC2CS(=O)(=O)C=C2O1 | 200.259 | 49.3658 | 1.4425 | 3 | 0 | 25 | 43.37 |
ON=CCC1=NN(CC=C)SC1=O | C=CCn1nc(CC=NO)c(=O)s1 | false | CCCCC1CC(CCC)CC1C | O=c1cn[nH]s1 | 199.235 | 50.5535 | 0.4933 | 6 | 1 | 22 | 67.48 |
CC1OC(CN)ONS(=O)(=O)C1N | CC1OC(CN)ONS(=O)(=O)C1N | true | CCC1CCC(C)(C)C(C)C(C)C1 | O=S1(=O)CCOCON1 | 211.243 | 44.5053 | -2.1743 | 6 | 3 | 26 | 116.67 |
NC(C(O)C(=C)NC(N)=S)C1CC1 | C=C(NC(N)=S)C(O)C(N)C1CC1 | false | CC(C)CC(C)C(C)C(C)C1CC1 | C1CC1 | 201.295 | 55.7673 | -0.5685 | 3 | 4 | 28 | 84.3 |
O=CCCC1=NCC2=C(N1)SC=C2 | O=CCCC1=NCc2ccsc2N1 | false | CCCCC1CCC2CCCC2C1 | C1=NCc2ccsc2N1 | 194.259 | 54.3787 | 2.0512 | 4 | 1 | 23 | 41.46 |
OCCC1CC2=NSC(=N)N2C=C1 | N=c1snc2n1C=CC(CCO)C2 | false | CCCC1CCC2C(C)CCC2C1 | N=c1snc2n1C=CCC2 | 197.263 | 50.1855 | 0.44947 | 5 | 2 | 24 | 61.9 |
CN1CC2CC(N2)C2=C1SN=C2C | Cc1nsc2c1C1CC(CN2C)N1 | false | CC1CC2CC(C2)C2C(C)CCC12 | c1nsc2c1C1CC(CN2)N1 | 195.291 | 54.4027 | 1.30432 | 4 | 1 | 26 | 28.16 |
CON=C(CC1=CSC=C1)C(C)O | CON=C(Cc1ccsc1)C(C)O | false | CCCC(CC1CCCC1)C(C)C | c1ccsc1 | 199.275 | 54.1478 | 1.6738 | 4 | 1 | 26 | 41.82 |
CCOC12CC1(N)S(=O)(=O)OCC2 | CCOC12CCOS(=O)(=O)C1(N)C2 | false | CCCC12CCCC(C)(C)C1(C)C2 | O=S1(=O)OCCC2CC21 | 207.251 | 45.3812 | -0.4295 | 5 | 1 | 26 | 78.62 |
CC1=CSC(=N)N1C1=CSC=C1O | Cc1csc(=N)n1-c1cscc1O | false | CC1CCCC1C1C(C)CCC1C | N=c1sccn1-c1ccsc1 | 212.299 | 53.7795 | 2.09379 | 5 | 2 | 21 | 49.01 |
CC12COC3CC(C1CO2)S3(=O)=O | CC12COC3CC(C1CO2)S3(=O)=O | true | CC12CCC1C1CC(CC2)C1(C)C | O=S1(=O)C2CC1C1COC1CO2 | 204.247 | 44.9118 | -0.0651 | 4 | 0 | 25 | 52.6 |
N=CN1CC(C(=N)N1)C1=CSC=C1 | N=CN1CC(c2ccsc2)C(=N)N1 | false | CCC1CC(C)C(C2CCCC2)C1 | N=C1NNCC1c1ccsc1 | 194.263 | 53.4121 | 1.23624 | 3 | 3 | 23 | 62.97 |
O=S1(=O)CC2C=CC=NOC12C#C | C#CC12ON=CC=CC1CS2(=O)=O | false | CCC12CCCCCC1CC2(C)C | O=S1(=O)CC2C=CC=NOC21 | 197.215 | 47.5578 | -0.0673 | 4 | 0 | 20 | 55.73 |
CNN=COCOCS(=O)(=O)C=C | C=CS(=O)(=O)COCOC=NNC | false | CCCCCCCCC(C)(C)CC | 208.239 | 48.5725 | -0.3444 | 6 | 1 | 25 | 76.99 |
|
COCC(=N)N1CCC=CNC1=S | COCC(=N)N1CCC=CNC1=S | true | CCCC(C)C1CCCCCC1C | S=C1NC=CCCN1 | 199.279 | 55.7994 | 0.70397 | 3 | 2 | 26 | 48.35 |
CC=C(CN1SC(=O)C=C1N)C#C | C#CC(=CC)Cn1sc(=O)cc1N | false | CCC(CC)CC1CC(C)CC1C | O=c1cc[nH]s1 | 194.259 | 55.5814 | 1.0715 | 4 | 1 | 23 | 48.02 |
ON1C2C=CC(C=C2)C=CNC1=S | ON1C(=S)NC=CC2C=CC1C=C2 | false | CC1CCCC2CCC(CC2)C1C | S=C1NC=CC2C=CC(C=C2)N1 | 194.259 | 54.0572 | 1.1902 | 2 | 2 | 23 | 35.5 |
CC=CC1=C(SC=N1)N(C)CC=O | CC=Cc1ncsc1N(C)CC=O | false | CCCC(C)C1CCCC1CCC | c1cscn1 | 196.275 | 56.156 | 1.8113 | 4 | 0 | 25 | 33.2 |
COC1C=NN=CNC2=C1C=CS2 | COC1C=NN=CNc2sccc21 | false | CCC1CCCCCC2CCCC12 | C1=NN=CNc2sccc2C1 | 195.247 | 54.6757 | 1.8752 | 5 | 1 | 22 | 45.98 |
CC1=C(Cl)C2=C(N1)C(CN)C(N)C2 | Cc1[nH]c2c(c1Cl)CC(N)C2CN | false | CCC1C(C)CC2C(C)C(C)CC12 | c1cc2c([nH]1)CCC2 | 199.685 | 54.0145 | 0.90222 | 2 | 3 | 27 | 67.83 |
NCC=C(C(N)=O)S(=O)(=O)NC=O | NCC=C(C(N)=O)S(=O)(=O)NC=O | true | CCCC(C(C)C)C(C)(C)CCC | 207.211 | 44.4513 | -2.6099 | 5 | 3 | 22 | 132.35 |
|
O=S1(=O)CNC(C2CO2)C1C1CO1 | O=S1(=O)CNC(C2CO2)C1C1CO1 | true | CC1(C)CCC(C2CC2)C1C1CC1 | O=S1(=O)CNC(C2CO2)C1C1CO1 | 205.235 | 43.9785 | -1.5033 | 5 | 1 | 24 | 71.23 |
CC1CC(CO)N2C(=N)SN=C2N1 | CC1CC(CO)n2c(nsc2=N)N1 | false | CCC1CC(C)CC2CCC(C)C12 | N=c1snc2n1CCCN2 | 200.267 | 49.7832 | 0.16157 | 6 | 3 | 25 | 73.93 |
O=C1CS(=O)(=O)OC=C2CNCC12 | O=C1CS(=O)(=O)OC=C2CNCC12 | true | CC1CC(C)(C)CCC2CCCC12 | O=C1CS(=O)(=O)OC=C2CNCC12 | 203.219 | 44.3215 | -0.9812 | 5 | 1 | 22 | 72.47 |
C(C1=NC=NS1)C1=CC2CC2OC1 | C1=C(Cc2ncns2)COC2CC12 | false | C1CCC(CC2CCC3CC3C2)C1 | C1=C(Cc2ncns2)COC2CC12 | 194.259 | 49.543 | 1.4257 | 4 | 0 | 23 | 35.01 |
NS(=O)(=O)C1C2CNC(C=O)C1N2 | NS(=O)(=O)C1C2CNC(C=O)C1N2 | true | CCC1CCC2CC1C2C(C)(C)C | C1NCC2CC1N2 | 205.239 | 45.4616 | -2.8454 | 5 | 3 | 24 | 101.29 |
C=CN1C(=S)NC23CC12CC(=C)C3 | C=CN1C(=S)NC23CC(=C)CC12C3 | false | CCC1C(C)CC23CC(C)CC12C3 | C=C1CC23CC2(C1)NC(=S)N3 | 192.287 | 56.2227 | 1.5513 | 1 | 1 | 25 | 15.27 |
CCON1CCCON=CS1(=O)=O | CCON1CCCON=CS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)C=NOCCCN1 | 208.239 | 46.3128 | -0.0667 | 5 | 0 | 25 | 68.2 |
CN1C(=C)C2=NCC(C#N)N2C1=S | C=c1c2n(c(=S)n1C)C(C#N)CN=2 | false | CCC1CCC2C(C)C(C)C(C)C12 | C=c1[nH]c(=S)n2c1=NCC2 | 192.247 | 50.057 | -0.33573 | 5 | 0 | 21 | 46.01 |
CC12C3CC(=O)N1NC(=S)NOC23 | CC12C3CC(=O)N1NC(=S)NOC32 | false | CC1CCC2C3CC(C)C(C1)C23C | O=C1CC2C3ONC(=S)NN1C23 | 199.235 | 47.1004 | -0.6999 | 3 | 2 | 22 | 53.6 |
CC(C=C)C(OC=O)=CS(C)(=O)=O | C=CC(C)C(=CS(C)(=O)=O)OC=O | false | CCCC(CC(C)(C)C)C(C)CC | 204.247 | 49.4368 | 0.8675 | 4 | 0 | 25 | 60.44 |
|
OC1=C(Cl)C2=C(CS(=O)(=O)CC2)O1 | O=S1(=O)CCc2c(oc(O)c2Cl)C1 | false | CC1CC2CC(C)(C)CCC2C1C | O=S1(=O)CCc2ccoc2C1 | 222.649 | 46.5776 | 1.1095 | 4 | 1 | 20 | 67.51 |
OC12C=NOC3C(C13)C1=C2SC=C1 | OC12C=NOC3C(c4ccsc41)C32 | false | CC12CCCC3C(C4CCCC41)C32 | C1=NOC2C3c4ccsc4C1C23 | 193.227 | 47.8118 | 1.0473 | 4 | 1 | 20 | 41.82 |
CN1CS(=O)(=O)NC2CC(CN)C12 | CN1CS(=O)(=O)NC2CC(CN)C21 | false | CCC1CC2CC(C)(C)CC(C)C12 | O=S1(=O)CNC2CCC2N1 | 205.283 | 49.4229 | -1.4755 | 4 | 2 | 28 | 75.43 |
CC1CNC(=S)NN=C1CC(N)=O | CC1CNC(=S)NN=C1CC(N)=O | true | CC(C)CC1CCC(C)CCC1C | S=C1NCCC=NN1 | 200.267 | 54.1468 | -0.6684 | 3 | 3 | 25 | 79.51 |
CC(C)C(=NN(C)C)C1=CSC=N1 | CC(C)C(=NN(C)C)c1cscn1 | false | CC(C)CC(C(C)C)C1CCCC1 | c1cscn1 | 197.307 | 57.176 | 2.0648 | 4 | 0 | 28 | 28.49 |
CN1CC11CC2CC2NS(=O)(=O)C1 | CN1CC12CC1CC1NS(=O)(=O)C2 | false | CC1CC12CC1CC1CC(C)(C)C2 | O=S1(=O)CC2(CN2)CC2CC2N1 | 202.279 | 48.7955 | -0.6178 | 3 | 1 | 27 | 49.18 |
O=CC=C1CCCOS(=O)(=O)NN1 | O=CC=C1CCCOS(=O)(=O)NN1 | true | CCCC1CCCCC(C)(C)CC1 | C=C1CCCOS(=O)(=O)NN1 | 206.223 | 44.5242 | -0.7814 | 5 | 2 | 23 | 84.5 |
C1C2C3N(OC4=C3C=CS4)C=NN12 | C1=NN2CC2C2c3ccsc3ON12 | false | C1CC2CC3CCC4CC4C3C2C1 | C1=NN2CC2C2c3ccsc3ON12 | 193.231 | 48.513 | 1.0397 | 5 | 0 | 20 | 27.84 |
CC1(C)NC(=O)CC2=C1SC(N)=N2 | CC1(C)NC(=O)Cc2nc(N)sc21 | false | CC1CC2CC(C)CC(C)(C)C2C1 | O=C1Cc2ncsc2CN1 | 197.263 | 51.3991 | 0.6327 | 4 | 2 | 24 | 68.01 |
O=C1NC(=CO1)C1=CS(=O)(=O)CC1 | O=c1[nH]c(C2=CS(=O)(=O)CC2)co1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=c1[nH]c(C2=CS(=O)(=O)CC2)co1 | 201.203 | 45.7095 | 0.1273 | 4 | 1 | 20 | 80.14 |
CC1=CCC=C(CC2=NSN=N2)C1 | CC1=CCC=C(Cc2nnsn2)C1 | false | CC1CCCC(CC2CCCC2)C1 | C1=CCC(Cc2nnsn2)=CC1 | 193.275 | 52.482 | 2.1421 | 4 | 0 | 24 | 38.67 |
CC(N)CC1=CN(OC1)C(=S)NO | CC(N)CC1=CN(C(=S)NO)OC1 | false | CCC(C)C1CCC(CC(C)C)C1 | C1=CNOC1 | 203.267 | 51.6606 | 0.1185 | 4 | 3 | 26 | 70.75 |
C1C2CC3=NN=C(S3)C#CCOC12 | C1#Cc2nnc(s2)CC2CC2OC1 | false | C1CCC2CC2CC2CCC(C1)C2 | C1#Cc2nnc(s2)CC2CC2OC1 | 192.243 | 48.338 | 0.8508 | 4 | 0 | 21 | 35.01 |
CCS(=O)(=O)C1CCC(N1)C#CC | CC#CC1CCC(S(=O)(=O)CC)N1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1CCNC1 | 201.291 | 52.8565 | 0.5225 | 3 | 1 | 28 | 46.17 |
CN1NS(=O)(=O)CC11C(N)C1C=C | C=CC1C(N)C12CS(=O)(=O)NN2C | false | CCC1C(C)C12CC(C)(C)CC2C | O=S1(=O)CC2(CC2)NN1 | 203.267 | 49.0789 | -1.3519 | 4 | 2 | 26 | 75.43 |
COC1=CC=NC2=C1CNC(=S)N2 | COc1ccnc2c1CNC(=S)N2 | false | CCC1CCCC2CC(C)CCC12 | S=C1NCc2cccnc2N1 | 195.247 | 53.8494 | 0.8902 | 3 | 2 | 22 | 46.18 |
CC1C(C)N1C1C=C(C)NS1(=O)=O | CC1=CC(N2C(C)C2C)S(=O)(=O)N1 | false | CC1CC(C2C(C)C2C)C(C)(C)C1 | O=S1(=O)NC=CC1N1CC1 | 202.279 | 50.3635 | 0.2419 | 3 | 1 | 27 | 49.18 |
N#CC=CCCC1=CSN=C1C#N | N#CC=CCCc1csnc1C#N | false | CCCCCCC1CCCC1CC | c1cnsc1 | 189.243 | 49.903 | 2.02716 | 4 | 0 | 20 | 60.47 |
NC1C(=C)CC=C1C1=NSC(=O)S1 | C=C1CC=C(c2nsc(=O)s2)C1N | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1CC=C(c2nsc(=O)s2)C1 | 212.299 | 55.9704 | 1.2354 | 5 | 1 | 21 | 55.98 |
CC1(CC(C1)N1SC(=O)C=N1)C=C | C=CC1(C)CC(n2ncc(=O)s2)C1 | false | CCC1(C)CC(C2CCC(C)C2)C1 | O=c1cnn(C2CCC2)s1 | 196.275 | 52.949 | 1.832 | 4 | 0 | 25 | 34.89 |
CCC1(CC(C)O1)C1OCS1(=O)=O | CCC1(C2OCS2(=O)=O)CC(C)O1 | false | CCC1(C2CCC2(C)C)CC(C)C1 | O=S1(=O)COC1C1CCO1 | 206.263 | 46.8458 | 0.6726 | 4 | 0 | 27 | 52.6 |
CCC1(CC2C=CNC(=S)N12)C=O | CCC1(C=O)CC2C=CNC(=S)N21 | false | CCC1(CC)CC2CCCC(C)C21 | S=C1NC=CC2CCN12 | 196.275 | 54.2037 | 0.8102 | 2 | 1 | 25 | 32.34 |
O=S1(=O)C2CC1C13COCC1OC23 | O=S1(=O)C2CC1C13COCC1OC23 | true | CC1(C)C2CC1C13CCCC1CC23 | O=S1(=O)C2CC1C13COCC1OC23 | 202.231 | 43.0258 | -0.6603 | 4 | 0 | 23 | 52.6 |
NC1CC2CC2C1C1=NSC=C1N | Nc1csnc1C1C(N)CC2CC21 | false | CC1CCCC1C1C(C)CC2CC21 | c1cc(C2CCC3CC32)ns1 | 195.291 | 53.4568 | 1.176 | 4 | 2 | 26 | 64.93 |
COC1(C)CC2=CSN=C2S1(=O)=O | COC1(C)Cc2csnc2S1(=O)=O | false | CCC1(C)CC2CCCC2C1(C)C | O=S1(=O)CCc2csnc21 | 219.287 | 48.4178 | 0.8355 | 5 | 0 | 22 | 56.26 |
CS(=O)(=O)CN=CNC=CC(N)=N | CS(=O)(=O)CN=CNC=CC(=N)N | false | CC(C)CCCCCCC(C)(C)C | 204.255 | 52.3926 | -0.94393 | 4 | 3 | 25 | 108.4 |
|
CC1NCCN2C(=N)C=C(Cl)C=C12 | CC1NCCn2c1cc(Cl)cc2=N | false | CC1CC(C)C2CCCC(C)C2C1 | N=c1cccc2n1CCNC2 | 197.669 | 51.7144 | 1.28517 | 3 | 2 | 25 | 40.81 |
O=C1NSC(COC=CCC#C)=N1 | C#CCC=COCc1nc(=O)[nH]s1 | false | CCCCCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 196.231 | 50.1137 | 0.885 | 4 | 1 | 21 | 54.98 |
NS(=O)(=O)C(=O)C#CC1CC1C=C | C=CC1CC1C#CC(=O)S(N)(=O)=O | false | CCC1CC1CCC(C)C(C)(C)C | C1CC1 | 199.231 | 47.6842 | -0.373 | 3 | 1 | 22 | 77.23 |
CN1C(CC(=NN)S1(=O)=O)=C(C)C | CC(C)=C1CC(=NN)S(=O)(=O)N1C | false | CCC1CC(C(C)C)C(C)C1(C)C | C=C1CC(=N)S(=O)(=O)N1 | 203.267 | 51.2962 | 0.2178 | 4 | 1 | 26 | 75.76 |
CNCC1=NSC2=C1OC(=O)N2C | CNCc1nsc2c1oc(=O)n2C | false | CCCC1CCC2C(C)C(C)CC12 | O=c1[nH]c2sncc2o1 | 199.235 | 49.8907 | 0.3074 | 6 | 1 | 22 | 60.06 |
CN=C1C=NSN1C(C=C)C(C)=C | C=CC(C(=C)C)n1sncc1=NC | false | CCC1CCCC1C(CC)C(C)C | N=c1cns[nH]1 | 195.291 | 55.639 | 1.7783 | 4 | 0 | 26 | 30.18 |
CC1CC(=C(C)C)S(=O)(=O)C1C#C | C#CC1C(C)CC(=C(C)C)S1(=O)=O | false | CCC1C(C)CC(C(C)C)C1(C)C | C=C1CCCS1(=O)=O | 198.287 | 53.6958 | 1.7367 | 2 | 0 | 27 | 34.14 |
CC1=NC=C(S1)C(N)(CCO)C#C | C#CC(N)(CCO)c1cnc(C)s1 | false | CCCC(C)(CC)C1CCC(C)C1 | c1cscn1 | 196.275 | 53.2522 | 0.62112 | 4 | 2 | 25 | 59.14 |
CNS(=O)(=O)CC1(C)NC1C=NN | CNS(=O)(=O)CC1(C)NC1C=NN | true | CCCC1CC1(C)CC(C)(C)CC | C1CN1 | 206.271 | 50.8546 | -1.7894 | 5 | 3 | 27 | 106.49 |
CC1(C)CNC1CC1=CNSC1=O | CC1(C)CNC1Cc1c[nH]sc1=O | false | CC1CCCC1CC1CCC1(C)C | O=c1s[nH]cc1CC1CCN1 | 198.291 | 54.2154 | 0.9769 | 3 | 2 | 27 | 44.89 |
CC1C2C(C)CC3=C(CN12)C=CS3 | CC1Cc2sccc2CN2C(C)C12 | false | CC1CC2CCCC2CC2C(C)C12 | c1cc2c(s1)CCC1CN1C2 | 193.315 | 55.98 | 2.513 | 2 | 0 | 28 | 3.01 |
COC1OCC2CN(C2)CS1(=O)=O | COC1OCC2CN(C2)CS1(=O)=O | true | CCC1CCC2CC(C2)CC1(C)C | O=S1(=O)COCC2CN(C2)C1 | 207.251 | 45.5988 | -0.7493 | 5 | 0 | 26 | 55.84 |
CN1C(N)=C2N=NC=C(Cl)C2=C1O | Cn1c(N)c2nncc(Cl)c2c1O | false | CC1CCCC2C(C)C(C)C(C)C12 | c1cc2c[nH]cc2nn1 | 198.613 | 49.5962 | 0.9095 | 5 | 2 | 20 | 76.96 |
NCC(O)C1NC2=CC=CC(Cl)=C12 | NCC(O)C1Nc2cccc(Cl)c21 | false | CCC(C)C1CC2CCCC(C)C21 | c1ccc2c(c1)CN2 | 198.653 | 52.8769 | 1.1262 | 3 | 3 | 24 | 58.28 |
CN=C1NCC(C1O)C1=CC=NS1 | CN=C1NCC(c2ccns2)C1O | false | CCC1CCC(C2CCCC2)C1C | N=C1CC(c2ccns2)CN1 | 197.263 | 52.2235 | 0.2191 | 4 | 2 | 24 | 57.51 |
CC1C=CC=CC1NC1=NSC=N1 | CC1C=CC=CC1Nc1ncsn1 | false | CC1CCCCC1CC1CCCC1 | C1=CCC(Nc2ncsn2)C=C1 | 193.275 | 54.7637 | 2.0807 | 4 | 1 | 24 | 37.81 |
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