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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCCC1OC2C(O1)=CCS2(=O)=O | O=S1(=O)CC=C2OC(CCO)OC21 | false | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)CC=C2OCOC21 | 206.219 | 43.3186 | -0.6199 | 5 | 1 | 23 | 72.83 |
CC(N)CC1=CC2=NCCON2S1 | CC(N)CC1=CC2=NCCON2S1 | true | CC(C)CC1CC2CCCCC2C1 | C1=CC2=NCCON2S1 | 199.279 | 54.0334 | 0.9151 | 5 | 1 | 26 | 50.85 |
CCCC1(CC#N)NC(=S)NC1C | CCCC1(CC#N)NC(=S)NC1C | true | CCCC1(CCC)CC(C)CC1C | S=C1NCCN1 | 197.307 | 56.2004 | 1.30518 | 2 | 2 | 28 | 47.85 |
CC=C(C)NS(=O)(=O)CN(C)N=C | C=NN(C)CS(=O)(=O)NC(C)=CC | false | CCC(C)CC(C)(C)CC(C)CC | 205.283 | 53.6655 | 0.3344 | 4 | 1 | 28 | 61.77 |
|
CC1(CO)CCCC2=C1C=C(O)S2 | CC1(CO)CCCc2sc(O)cc21 | false | CCC1(C)CCCC2CC(C)CC21 | c1cc2c(s1)CCCC2 | 198.287 | 53.3596 | 2.04 | 3 | 2 | 27 | 40.46 |
CCNC(=S)NC(C=C)C1CCO1 | C=CC(NC(=S)NCC)C1CCO1 | false | CCCC(C)CC(CC)C1CCC1 | C1COC1 | 200.307 | 57.7524 | 0.8139 | 2 | 2 | 29 | 33.29 |
CC12CC1C=C1C3=CSC=C3N=C21 | CC12CC1C=C1C2=Nc2cscc21 | false | CC12CC1CC1C3CCCC3CC12 | C1=C2C(=Nc3cscc32)C2CC12 | 187.267 | 55.605 | 3.2574 | 2 | 0 | 22 | 12.36 |
CC1=CN2N(C=C1)C(O)=C(Cl)C2=O | Cc1ccn2c(O)c(Cl)c(=O)n2c1 | false | CC1CCC2C(C)C(C)C(C)C2C1 | O=c1ccn2ccccn12 | 198.609 | 48.5278 | 1.06642 | 4 | 1 | 20 | 46.12 |
CNS(=O)(=O)C1OC1C(=O)N(C)N | CNS(=O)(=O)C1OC1C(=O)N(C)N | true | CCC(C)(C)C1CC1C(C)C(C)C | C1CO1 | 209.227 | 43.5979 | -2.4074 | 5 | 2 | 24 | 105.03 |
CON=C(NC=C)S(=O)(=O)NC=O | C=CNC(=NOC)S(=O)(=O)NC=O | false | CCCC(CCC)C(C)(C)CCC | 207.211 | 45.8962 | -1.2873 | 5 | 2 | 22 | 96.86 |
|
NN1C=CC(C1=N)C1=CC(N)=CS1 | N=C1C(c2cc(N)cs2)C=CN1N | false | CC1CCC(C2CCC(C)C2C)C1 | N=C1NC=CC1c1cccs1 | 194.263 | 54.3655 | 1.09417 | 4 | 3 | 23 | 79.13 |
NC(=S)N(O)C1=C(N)N2CCC2=C1 | NC(=S)N(O)c1cc2n(c1N)CC2 | false | CC(C)C(C)C1CC2CCC2C1C | c1cc2n(c1)CC2 | 198.251 | 53.5993 | 0.0656 | 4 | 3 | 23 | 80.44 |
CCC1N=CNN=CS(=O)(=O)C1C | CCC1N=CNN=CS(=O)(=O)C1C | true | CCC1CCCCCC(C)(C)C1C | O=S1(=O)C=NNC=NCC1 | 203.267 | 52.5805 | 0.1431 | 5 | 1 | 26 | 70.89 |
O=CN1C2C(NCS2(=O)=O)=CC1=O | O=CN1C(=O)C=C2NCS(=O)(=O)C21 | false | CCC1C(C)CC2CCC(C)(C)C21 | O=C1C=C2NCS(=O)(=O)C2N1 | 202.191 | 41.7035 | -1.8295 | 5 | 1 | 19 | 83.55 |
CCCC=C1CCC2=NSC(=O)N12 | CCCC=C1CCc2nsc(=O)n21 | false | CCCCC1CCC2CCC(C)C12 | C=C1CCc2nsc(=O)n21 | 196.275 | 53.876 | 1.892 | 4 | 0 | 25 | 34.89 |
CCN1CC11CC2COC2S1(=O)=O | CCN1CC12CC1COC1S2(=O)=O | false | CCC1CC12CC1CCC1C2(C)C | O=S1(=O)C2OCC2CC12CN2 | 203.263 | 46.7448 | -0.1908 | 4 | 0 | 26 | 46.38 |
CC1=C(NSC1=N)C(O)CC1CN1 | Cc1c(C(O)CC2CN2)[nH]sc1=N | false | CC1CCC(C(C)CC2CC2)C1C | N=c1cc(CCC2CN2)[nH]s1 | 199.279 | 50.6289 | 0.25939 | 4 | 4 | 26 | 81.81 |
COCS(=O)(=O)C(O)CCC1CC1 | COCS(=O)(=O)C(O)CCC1CC1 | true | CCCC(C)(C)C(C)CCC1CC1 | C1CC1 | 208.279 | 48.7606 | 0.5137 | 4 | 1 | 29 | 63.6 |
NC1=NC2=C(S1)C1CC(O2)C1CO | Nc1nc2c(s1)C1CC(O2)C1CO | false | CCC1C2CC3CC(C)CC3C1C2 | c1nc2c(s1)C1CC(C1)O2 | 198.247 | 48.8762 | 0.5821 | 5 | 2 | 23 | 68.37 |
CC(=O)NCS(=O)(=O)CNC(N)=O | CC(=O)NCS(=O)(=O)CNC(N)=O | true | CC(C)CCC(C)(C)CCC(C)C | 209.227 | 45.1896 | -1.8794 | 4 | 3 | 24 | 118.36 |
|
C=CCC#CCN=C1NSC(=O)N1 | C=CCC#CCN=c1[nH]sc(=O)[nH]1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]sc(=O)[nH]1 | 195.247 | 52.3104 | 0.2447 | 3 | 2 | 22 | 61.01 |
CC1C=C(C)C(O)C2NC(=S)NC12 | CC1=CC(C)C2NC(=S)NC2C1O | false | CC1CC2C(C)CC(C)C(C)C2C1 | S=C1NC2CC=CCC2N1 | 198.291 | 55.3732 | 0.1582 | 2 | 3 | 27 | 44.29 |
CC(C)(N)C12CS(=O)(=O)OCC1N2 | CC(C)(N)C12CS(=O)(=O)OCC1N2 | true | CC1(C)CCC2CC2(C(C)(C)C)C1 | O=S1(=O)CC2NC2CO1 | 206.267 | 47.6599 | -1.2057 | 5 | 2 | 27 | 91.33 |
CCNC1COC2CNS(=O)(=O)C12 | CCNC1COC2CNS(=O)(=O)C12 | true | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)NCC2OCCC21 | 206.267 | 47.9152 | -1.3351 | 4 | 2 | 27 | 67.43 |
CC(O)C(C)(C)N(C)C1=NC=NS1 | CC(O)C(C)(C)N(C)c1ncns1 | false | CC(C)C(C)(C)C(C)C1CCCC1 | c1ncsn1 | 201.295 | 54.0718 | 1.1337 | 5 | 1 | 28 | 49.25 |
CC=C1C2CCC(OS2(=O)=O)C1=C | C=C1C(=CC)C2CCC1OS2(=O)=O | false | CCC1C(C)C2CCC1C(C)(C)C2 | C=C1C(=C)C2CCC1OS2(=O)=O | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 43.37 |
CCCC1=C(Cl)C=C(Cl)C=C1C=O | CCCc1c(Cl)cc(Cl)cc1C=O | false | CCCC1C(C)CC(C)CC1CC | c1ccccc1 | 217.095 | 55.8445 | 3.7584 | 1 | 0 | 23 | 17.07 |
COC(C)C(=C)NS(=O)(=O)CC=O | C=C(NS(=O)(=O)CC=O)C(C)OC | false | CCCC(C)(C)CC(C)C(C)CC | 207.251 | 48.5975 | -0.3467 | 4 | 1 | 26 | 72.47 |
|
CC1=CC2CCC1(CO2)S(C)(=O)=O | CC1=CC2CCC1(S(C)(=O)=O)CO2 | false | CC1CC2CCC1(C(C)(C)C)CC2 | C1=CC2CCC1CO2 | 202.275 | 50.3058 | 0.9087 | 3 | 0 | 27 | 43.37 |
CC(C=O)=C(C)N(N=CN)C(N)=S | CC(C=O)=C(C)N(N=CN)C(N)=S | true | CCCC(C(C)C)C(C)C(C)CC | 200.267 | 55.7418 | -0.0732 | 3 | 2 | 25 | 84.71 |
|
CN(C)C1=C(N)C(Cl)=CN(C)C1=N | CN(C)c1c(N)c(Cl)cn(C)c1=N | false | CC(C)C1C(C)C(C)CC(C)C1C | N=c1cccc[nH]1 | 200.673 | 55.0171 | 0.80617 | 4 | 2 | 26 | 58.04 |
CCC(=NO)C1=C(N)CS(=O)(=O)O1 | CCC(=NO)C1=C(N)CS(=O)(=O)O1 | true | CCC(CC)C1CC(C)(C)CC1C | O=S1(=O)CC=CO1 | 206.223 | 45.5977 | -0.2431 | 6 | 2 | 23 | 101.98 |
CC1N(C)NC=NC2=C1SC=C2O | CC1c2scc(O)c2N=CNN1C | false | CC1CCCC2C(C)CCC2C1C | C1=Nc2ccsc2CNN1 | 197.263 | 53.4495 | 1.6245 | 5 | 2 | 24 | 47.86 |
CCCNN=C1NC(=S)NCC1=C | C=C1CNC(=S)NC1=NNCCC | false | CCCCCC1CC(C)CCC1C | C=C1CNC(=S)NC1=N | 198.295 | 58.6051 | 0.3334 | 3 | 3 | 27 | 48.45 |
CC1=CSC(C=C2CNC(=S)N2)=N1 | Cc1csc(C=C2CNC(=S)N2)n1 | false | CC1CCC(CC2CCC(C)C2)C1 | S=C1NCC(=Cc2nccs2)N1 | 211.315 | 58.5644 | 1.27012 | 3 | 2 | 22 | 36.95 |
OC12CN3C1S(=O)(=O)NC2C3C=O | O=CC1C2NS(=O)(=O)C3N1CC23O | false | CCC1C2CC3(C)C1CC(C)(C)C23 | O=S1(=O)NC2CN3CC2C31 | 204.207 | 41.1393 | -2.7581 | 5 | 2 | 21 | 86.71 |
CCN(NC(N)=S)C(=O)C(O)C=C | C=CC(O)C(=O)N(CC)NC(N)=S | false | CCC(C)C(C)C(CC)CC(C)C | 203.267 | 53.5119 | -0.87 | 3 | 3 | 26 | 78.59 |
|
CC1CC(O)C=CC2=CSC=C2N1 | CC1CC(O)C=Cc2cscc2N1 | false | CC1CCC2CCCC2CC(C)C1 | C1=Cc2cscc2NCCC1 | 195.287 | 57.0615 | 2.3263 | 3 | 2 | 26 | 32.26 |
O=CCCCC1C(OS1(=O)=O)C=O | O=CCCCC1C(C=O)OS1(=O)=O | false | CCCCCC1C(CC)CC1(C)C | O=S1(=O)CCO1 | 206.219 | 43.5598 | -0.3483 | 5 | 0 | 23 | 77.51 |
COCCC1=C(C)C(SN1)=NN=C | C=NN=c1s[nH]c(CCOC)c1C | false | CCCCC1CCC(CCC)C1C | N=c1cc[nH]s1 | 199.279 | 54.0987 | 1.08982 | 4 | 1 | 26 | 49.74 |
CC1CC11COC=NN1C(=S)NN | CC1CC12COC=NN2C(=S)NN | false | CCC(C)C1CCCCC12CC2C | C1=NNC2(CC2)CO1 | 200.267 | 52.7161 | -0.2113 | 4 | 2 | 25 | 62.88 |
CC1CN2CC(=O)N(CC12)C(N)=S | CC1CN2CC(=O)N(C(N)=S)CC12 | false | CC(C)C1CC2C(C)CC2CC1C | O=C1CN2CCC2CN1 | 199.279 | 53.0234 | -0.6075 | 3 | 1 | 26 | 49.57 |
CCC1CC(C1)C1=C(C)SC(N)=C1 | CCC1CC(c2cc(N)sc2C)C1 | false | CCC1CC(C2CC(C)CC2C)C1 | c1cc(C2CCC2)cs1 | 195.331 | 59.2244 | 3.54232 | 2 | 1 | 30 | 26.02 |
CC1OCC2(O)CS(=O)(=O)CNC12 | CC1OCC2(O)CS(=O)(=O)CNC12 | true | CC1CCC2(C)CC(C)(C)CCC12 | O=S1(=O)CNC2COCC2C1 | 207.251 | 45.9413 | -1.5197 | 5 | 2 | 26 | 75.63 |
CC#CC1CC1C(O)C1=NC=CS1 | CC#CC1CC1C(O)c1nccs1 | false | CCCC1CC1C(C)C1CCCC1 | c1csc(CC2CC2)n1 | 193.271 | 52.1208 | 1.8359 | 3 | 1 | 24 | 33.12 |
CC(O)C1=CC=NC2=C1SN=C2N | CC(O)c1ccnc2c(N)nsc12 | false | CC(C)C1CCCC2C(C)CCC12 | c1cnc2cnsc2c1 | 195.247 | 52.4612 | 1.3268 | 5 | 2 | 22 | 72.03 |
CC1C(CN1CS(N)(=O)=O)C(N)=O | CC1C(C(N)=O)CN1CS(N)(=O)=O | false | CC(C)C1CC(CC(C)(C)C)C1C | C1CNC1 | 207.255 | 46.8266 | -1.962 | 4 | 2 | 26 | 106.49 |
C=CC1=CC2C(OC3=NSN=C23)=C1 | C=CC1=CC2C(=C1)Oc1nsnc12 | false | CCC1CC2CC3CCCC3C2C1 | C1=CC2C(=C1)Oc1nsnc12 | 190.227 | 49.641 | 2.024 | 4 | 0 | 19 | 35.01 |
CC1=C2C3CCN3CCC2=C(O)S1 | Cc1sc(O)c2c1C1CCN1CC2 | false | CC1CC(C)C2C1CCC1CCC12 | c1scc2c1CCN1CCC21 | 195.287 | 53.3558 | 2.06502 | 3 | 1 | 26 | 23.47 |
CC1(O)CC1CN1CCCS1(=O)=O | CC1(O)CC1CN1CCCS1(=O)=O | true | CC1(C)CCCC1CC1CC1(C)C | O=S1(=O)CCCN1CC1CC1 | 205.279 | 48.7076 | -0.2072 | 3 | 1 | 28 | 57.61 |
O=C1CNCCC23CC12NC(=S)N3 | O=C1CNCCC23CC12NC(=S)N3 | true | CC1CC23CCCCC(C)C2(C1)C3 | O=C1CNCCC23CC12NC(=S)N3 | 197.263 | 51.4421 | -1.0922 | 3 | 3 | 24 | 53.16 |
OC1CCC=CC2=C(SN=C12)C#C | C#Cc1snc2c1C=CCCC2O | false | CCC1CCC2C(C)CCCCC12 | C1=Cc2csnc2CCC1 | 191.255 | 53.2768 | 1.9648 | 3 | 1 | 22 | 33.12 |
CC1=COC(=N1)C1=CC(Cl)=CN=N1 | Cc1coc(-c2cc(Cl)cnn2)n1 | false | CC1CCCC(C2CCC(C)C2)C1 | c1cnnc(-c2ncco2)c1 | 195.609 | 47.276 | 2.09342 | 4 | 0 | 19 | 51.81 |
ClC1=C(CNN=C)C=CC=NC1=O | C=NNCc1cccnc(=O)c1Cl | false | CCCCC1CCCCC(C)C1C | O=c1cccccn1 | 197.625 | 51.9057 | 0.8004 | 4 | 1 | 21 | 54.35 |
CC(CS(C)(=O)=O)C=C(C)C(N)=O | CC(=CC(C)CS(C)(=O)=O)C(N)=O | false | CC(CC(C)C(C)C)CC(C)(C)C | 205.279 | 51.8262 | 0.0987 | 3 | 1 | 28 | 77.23 |
|
CC1C(O)C2N(C)C(=S)N(O)C12C | CC1C(O)C2N(C)C(=S)N(O)C12C | true | CC1C(C)C2C(C)C(C)C2(C)C1C | S=C1NC2CCC2N1 | 202.279 | 51.3503 | 0.0458 | 3 | 2 | 27 | 46.94 |
CN1ON2N(C1=S)C(C)=C(C)C2=O | Cc1c(C)n2c(=S)n(C)on2c1=O | false | CC1CC2C(C)C(C)C(C)C2C1C | O=c1ccn2c(=S)[nH]on12 | 199.235 | 48.661 | 0.67683 | 6 | 0 | 22 | 43.96 |
NCS(=O)(=O)N1OCCC2(N)CC12 | NCS(=O)(=O)N1OCCC2(N)CC12 | true | CCC(C)(C)C1CCCC2(C)CC12 | C1CC2CC2NO1 | 207.255 | 45.7056 | -1.6605 | 5 | 2 | 26 | 98.65 |
CC12CN(C1)CC1OC1S(=O)(=O)C2 | CC12CN(CC3OC3S(=O)(=O)C1)C2 | false | CC12CC(CC3CC3C(C)(C)C1)C2 | O=S1(=O)CC2CN(C2)CC2OC21 | 203.263 | 46.9948 | -0.5384 | 4 | 0 | 26 | 49.91 |
NN1N=C(CN2CC2)C2=C1SC=C2 | Nn1nc(CN2CC2)c2ccsc21 | false | CC1CC(CC2CC2)C2CCCC12 | c1cc2c(CN3CC3)n[nH]c2s1 | 194.263 | 53.0374 | 0.6272 | 5 | 1 | 23 | 46.85 |
NC1=CS(=O)(=O)NC(=O)C2(CO2)C1 | NC1=CS(=O)(=O)NC(=O)C2(CO2)C1 | true | CC1CC(C)(C)CC(C)C2(CC2)C1 | O=C1NS(=O)(=O)C=CCC12CO2 | 204.207 | 42.6329 | -1.5948 | 5 | 2 | 21 | 101.79 |
CNC1CC(OC)C2=C1SC(=O)S2 | CNC1CC(OC)c2sc(=O)sc21 | false | CCC1CC(CC)C2CC(C)CC12 | O=c1sc2c(s1)CCC2 | 217.315 | 54.6337 | 1.5215 | 5 | 1 | 24 | 38.33 |
CN1CC2C3N2CC(CS3(=O)=O)C1 | CN1CC2CN3C(C1)C3S(=O)(=O)C2 | false | CC1CC2CC3C(C1)C3C(C)(C)C2 | O=S1(=O)CC2CNCC3C1N3C2 | 202.279 | 49.0558 | -1.0133 | 4 | 0 | 27 | 40.39 |
CC1=CSN=C1S(=O)(=O)CN1CC1 | Cc1csnc1S(=O)(=O)CN1CC1 | false | CC1CCCC1C(C)(C)CC1CC1 | O=S(=O)(CN1CC1)c1ccsn1 | 218.303 | 50.4768 | 0.49832 | 5 | 0 | 23 | 50.04 |
CC(NC1=C2COC2=C(N)S1)C#N | CC(C#N)Nc1sc(N)c2c1CO2 | false | CCC(C)CC1CC(C)C2CCC12 | c1scc2c1CO2 | 195.247 | 51.7611 | 1.54668 | 5 | 2 | 22 | 71.07 |
NC1CCN2C(=S)NC(=C)C12CO | C=C1NC(=S)N2CCC(N)C12CO | false | CCC12C(C)CCC1C(C)CC2C | C=C1NC(=S)N2CCCC12 | 199.279 | 53.9889 | -0.8477 | 3 | 3 | 26 | 61.52 |
CC(C1CN1)N1C=C(Cl)C(C)=C1N | Cc1c(Cl)cn(C(C)C2CN2)c1N | false | CC1CC(C(C)C2CC2)C(C)C1C | c1ccn(CC2CN2)c1 | 199.685 | 55.0931 | 1.56492 | 3 | 2 | 27 | 52.89 |
OC12CC3CC=CC(C1)C3S2(=O)=O | O=S1(=O)C2C3C=CCC2CC1(O)C3 | false | CC12CC3CCCC(C1)C3C2(C)C | O=S1(=O)C2CC3C=CCC(C2)C31 | 200.259 | 47.6286 | 0.4581 | 3 | 1 | 25 | 54.37 |
CC(C)CC1NCCC2=C1SN=N2 | CC(C)CC1NCCc2nnsc21 | false | CC(C)CC1CCCC2CCCC21 | C1Cc2nnsc2CN1 | 197.307 | 53.8117 | 1.771 | 4 | 1 | 28 | 37.81 |
CC12CC1CC(N)C=NNC(=S)N2 | CC12CC1CC(N)C=NNC(=S)N2 | true | CC1CCCC(C)CC2(C)CC2C1 | S=C1NN=CCCC2CC2N1 | 198.295 | 56.4658 | -0.0541 | 3 | 3 | 27 | 62.44 |
C=C1CCC(NS(=O)(=O)C2CO2)=N1 | C=C1CCC(NS(=O)(=O)C2CO2)=N1 | true | CC1CCC(CC(C)(C)C2CC2)C1 | C=C1CCC(NS(=O)(=O)C2CO2)=N1 | 202.235 | 47.6045 | -0.0319 | 4 | 1 | 23 | 71.06 |
O=S1(=O)CC(C2CNC2)N1CC#N | N#CCN1C(C2CNC2)CS1(=O)=O | false | CCCC1C(C2CCC2)CC1(C)C | O=S1(=O)CC(C2CNC2)N1 | 201.251 | 46.2535 | -1.25662 | 4 | 1 | 24 | 73.2 |
CC(NC1=CSN=N1)C(C)(O)C=C | C=CC(C)(O)C(C)Nc1csnn1 | false | CCC(C)(C)C(C)CC1CCCC1 | c1csnn1 | 199.279 | 53.8145 | 1.2755 | 5 | 2 | 26 | 58.04 |
CC1CCOC2=C(C=NS2)N=CN1 | CC1CCOc2sncc2N=CN1 | false | CC1CCCC2CCCC2CCC1 | C1=Nc2cnsc2OCCCN1 | 197.263 | 52.9757 | 1.5635 | 5 | 1 | 24 | 46.51 |
NC1C(O)C2=C1C=C(Cl)C=CC2=N | N=c1ccc(Cl)cc2c1C(O)C2N | false | CC1CCC(C)C2C(C)C(C)C2C1 | N=c1ccccc2c1CC2 | 196.637 | 49.1949 | 0.86627 | 3 | 3 | 22 | 70.1 |
CCC#CC(C)N1NC=C(Cl)C1=N | CCC#CC(C)n1[nH]cc(Cl)c1=N | false | CCCCC(C)C1CCC(C)C1C | N=c1cc[nH][nH]1 | 197.669 | 52.4254 | 1.92347 | 2 | 2 | 25 | 44.57 |
CC(C(N)=O)C(=C)N(C)S(N)(=O)=O | C=C(C(C)C(N)=O)N(C)S(N)(=O)=O | false | CC(C)C(C)C(C)C(C)C(C)(C)C | 207.255 | 48.3686 | -1.2432 | 3 | 2 | 26 | 106.49 |
|
COC1OC=NOCC2=C1SC=N2 | COC1OC=NOCc2ncsc21 | false | CCC1CCCCCC2CCCC12 | C1=NOCc2ncsc2CO1 | 200.219 | 46.23 | 1.2782 | 6 | 0 | 21 | 52.94 |
NC1=CC(N)=C(S1)C(CC#N)C#N | N#CCC(C#N)c1sc(N)cc1N | false | CCCC(CC)C1CC(C)CC1C | c1ccsc1 | 192.247 | 51.7278 | 1.43336 | 5 | 2 | 21 | 99.62 |
NCC1=CSC=C1C1=NOCCC1 | NCc1cscc1C1=NOCCC1 | false | CCC1CCCC1C1CCCCC1 | c1cc(C2=NOCCC2)cs1 | 196.275 | 53.9334 | 1.7213 | 4 | 1 | 25 | 47.61 |
CCC1=NC2=C(S1)N=C(CC#N)O2 | CCc1nc2oc(CC#N)nc2s1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2scnc2o1 | 193.231 | 48.376 | 1.91278 | 5 | 0 | 20 | 62.71 |
CC1ON(C)S(=O)(=O)C=CC11CC1 | CC1ON(C)S(=O)(=O)C=CC12CC2 | false | CC1CC(C)C2(CCC1(C)C)CC2 | O=S1(=O)C=CC2(CC2)CON1 | 203.263 | 48.0368 | 0.8756 | 3 | 0 | 26 | 46.61 |
CC(CN)=CC1=NN=C(OC=C)S1 | C=COc1nnc(C=C(C)CN)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1nncs1 | 197.263 | 53.4394 | 1.4224 | 5 | 1 | 24 | 61.03 |
NCC(C=C)=CC1=C(Cl)C=C(O)O1 | C=CC(=Cc1oc(O)cc1Cl)CN | false | CCC(CC)CC1CC(C)CC1C | c1ccoc1 | 199.637 | 52.6112 | 2.1667 | 3 | 2 | 23 | 59.39 |
ClC1=C2OC=C1NCCNCC#C2 | Clc1c2coc1C#CCNCCN2 | false | CC1C2CCCCCCCC1CC2 | C1#Cc2cc(co2)NCCNC1 | 196.637 | 51.9554 | 1.2996 | 3 | 2 | 22 | 37.2 |
CNC1=C(C)C(CO)=C(CC=C)S1 | C=CCc1sc(NC)c(C)c1CO | false | CCCC1CC(CC)C(C)C1CC | c1ccsc1 | 197.303 | 58.4265 | 2.31902 | 3 | 2 | 28 | 32.26 |
CCC(C=C)C(=C)N(O)S(C)(=O)=O | C=CC(CC)C(=C)N(O)S(C)(=O)=O | false | CCC(CC)C(C)C(C)C(C)(C)C | 205.279 | 51.5873 | 1.3631 | 3 | 1 | 28 | 57.61 |
|
CCC1NC(=O)NN2C(=N)SC=C12 | CCC1NC(=O)Nn2c1csc2=N | false | CCC1CC(C)CC2C(C)CCC12 | N=c1scc2n1NC(=O)NC2 | 198.251 | 49.0881 | 0.74687 | 4 | 3 | 23 | 69.91 |
CCC(C(C)C=O)C1=NNC(=O)S1 | CCC(c1n[nH]c(=O)s1)C(C)C=O | false | CCC(C)C(CC)C1CCC(C)C1 | O=c1[nH]ncs1 | 200.263 | 50.9947 | 1.16 | 4 | 1 | 25 | 62.82 |
CC(C#C)C1=C(C)C2=C(C1)SC=N2 | C#CC(C)C1=C(C)c2ncsc2C1 | false | CCC(C)C1CC2CCCC2C1C | C1=Cc2ncsc2C1 | 189.283 | 56.409 | 2.742 | 2 | 0 | 24 | 12.89 |
CC1=CSC2=C1C(O)=C(NC=N)O2 | Cc1csc2oc(NC=N)c(O)c12 | false | CCCC1CC2CCC(C)C2C1C | c1cc2ccsc2o1 | 196.231 | 52.8992 | 2.52729 | 4 | 3 | 21 | 69.25 |
CCCC1C=C(C)N(C(N)=S)C1=O | CCCC1C=C(C)N(C(N)=S)C1=O | true | CCCC1CC(C)C(C(C)C)C1C | O=C1CC=CN1 | 198.291 | 55.7864 | 1.3923 | 2 | 1 | 27 | 46.33 |
CS(=O)(=O)CC=CCN=C(N)C#N | CS(=O)(=O)CC=CCN=C(N)C#N | true | CCC(C)CCCCCC(C)(C)C | 201.251 | 50.9532 | -0.53202 | 4 | 1 | 24 | 96.31 |
|
O=C1SN2CCC2=C1C1=NOCC1 | O=c1sn2c(c1C1=NOCC1)CC2 | false | CC1CC2CCC2C1C1CCCC1 | O=c1sn2c(c1C1=NOCC1)CC2 | 196.231 | 49.389 | 0.5903 | 5 | 0 | 21 | 43.59 |
CC1=CN(CC2=NC(=N)NS2)C=C1 | Cc1ccn(Cc2nc(=N)[nH]s2)c1 | false | CC1CCC(CC2CCC(C)C2)C1 | N=c1nc(Cn2cccc2)s[nH]1 | 194.263 | 50.5904 | 1.10889 | 4 | 2 | 23 | 57.46 |
OC1CNCC2=C(SN=C2C1)C=O | O=Cc1snc2c1CNCC(O)C2 | false | CCC1CCC2CC(C)CCCC12 | c1snc2c1CNCCC2 | 198.247 | 48.919 | -0.0378 | 5 | 2 | 23 | 62.22 |
CCOC(CO)CCC1=CC=NS1 | CCOC(CO)CCc1ccns1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 201.291 | 52.9348 | 1.4731 | 4 | 1 | 28 | 42.35 |
CC12CC(C1)NN1C=C(N)SC1=N2 | CC12CC(C1)NN1C=C(N)SC1=N2 | true | CC1CC2CC3CC(C)(C3)CC2C1 | C1=CN2NC3CC(C3)N=C2S1 | 196.279 | 53.6981 | 0.5881 | 5 | 2 | 25 | 53.65 |
OC1=C(Cl)C2=C(S1)C1=C(C2)N=NN1 | Oc1sc2c(c1Cl)Cc1nn[nH]c1-2 | false | CC1CC2C3CCCC3CC2C1C | c1cc2c(s1)-c1[nH]nnc1C2 | 213.649 | 49.1765 | 1.7964 | 4 | 2 | 17 | 61.8 |
CCC(C)(CC1=NSNC1=O)OC | CCC(C)(Cc1ns[nH]c1=O)OC | false | CCC(C)(CC)CC1CCCC1C | O=c1cns[nH]1 | 202.279 | 52.1437 | 1.189 | 4 | 1 | 27 | 54.98 |
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