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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NN(N)C2=C1CCOS2(=O)=O | Cc1nn(N)c2c1CCOS2(=O)=O | false | CC1CC(C)C2C1CCCC2(C)C | O=S1(=O)OCCc2cn[nH]c21 | 203.223 | 43.9562 | -0.83328 | 6 | 1 | 22 | 87.21 |
CC1=C(C)C(NC(=S)N1N)=CCO | CC1=C(C)N(N)C(=S)NC1=CCO | false | CCCC1CC(C)C(C)C(C)C1C | C=C1C=CNC(=S)N1 | 199.279 | 55.3029 | 0.2203 | 3 | 3 | 26 | 61.52 |
CC(O)C(C)C=CS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C=CC(C)C(C)O | false | CC(C)C(C)CCC(C)(C)C(C)C | 204.291 | 53.7186 | 1.4654 | 3 | 1 | 29 | 54.37 |
|
CNC1=C(C)C(CC#C)=C(CN)S1 | C#CCc1c(CN)sc(NC)c1C | false | CCCC1C(CC)CC(CC)C1C | c1ccsc1 | 194.303 | 59.0311 | 1.73262 | 3 | 2 | 27 | 38.05 |
CC1=C(Cl)C(NCC#CC=O)=CN1 | Cc1[nH]cc(NCC#CC=O)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cc[nH]c1 | 196.637 | 52.8694 | 1.59072 | 2 | 2 | 22 | 44.89 |
NC(=S)NC1C2CCCCC=CC12 | NC(=S)NC1C2C=CCCCCC21 | false | CC(C)CC1C2CCCCCCC21 | C1=CC2CC2CCCC1 | 196.319 | 58.2971 | 1.5644 | 1 | 2 | 29 | 38.05 |
OC=C1NN=COCC2=CC=C1S2 | OC=C1NN=COCc2ccc1s2 | false | CCC1CCCCCC2CCC1C2 | C=C1NN=COCc2ccc1s2 | 196.231 | 51.3415 | 1.6676 | 5 | 2 | 21 | 53.85 |
CC(C)OCC1=CC(Cl)=C(S1)C=C | C=Cc1sc(COC(C)C)cc1Cl | false | CCC1CC(CCC(C)C)CC1C | c1ccsc1 | 216.733 | 59.345 | 3.9695 | 2 | 0 | 26 | 9.23 |
O=COCC1CCC2C1CS2(=O)=O | O=COCC1CCC2C1CS2(=O)=O | true | CCCCC1CCC2C1CC2(C)C | O=S1(=O)CC2CCCC21 | 204.247 | 45.8048 | -0.0174 | 4 | 0 | 25 | 60.44 |
NC(=S)N1C=NCCC1(CO)C#N | N#CC1(CO)CCN=CN1C(N)=S | false | CCC1(CC)CCCCC1C(C)C | C1=NCCCN1 | 198.251 | 52.0302 | -0.78132 | 4 | 2 | 23 | 85.64 |
ON=C1NC(CS(=O)(=O)N1)C1CO1 | O=S1(=O)CC(C2CO2)NC(=NO)N1 | false | CCC1CC(C2CC2)CC(C)(C)C1 | N=C1NC(C2CO2)CS(=O)(=O)N1 | 207.211 | 42.8077 | -1.9784 | 5 | 3 | 22 | 103.32 |
CC1CS(=O)(=O)N(N)C=CC2CC12 | CC1CS(=O)(=O)N(N)C=CC2CC12 | true | CC1CC(C)(C)C(C)CCC2CC12 | O=S1(=O)CCC2CC2C=CN1 | 202.279 | 49.7142 | 0.2914 | 3 | 1 | 27 | 63.4 |
CC(O)C12CC1S(=O)(=O)C(O)CO2 | CC(O)C12CC1S(=O)(=O)C(O)CO2 | true | CC1CCC2(C(C)C)CC2C1(C)C | O=S1(=O)CCOC2CC21 | 208.235 | 43.6954 | -1.3583 | 5 | 2 | 25 | 83.83 |
CC1(C)CCNC2=C(C1)OC(=O)S2 | CC1(C)CCNc2sc(=O)oc2C1 | false | CC1CC2CCCC(C)(C)CC2C1 | O=c1oc2c(s1)NCCCC2 | 199.275 | 53.4467 | 2.0856 | 4 | 1 | 26 | 42.24 |
CN(C)C1(C)C2ONC(=S)NC12C | CN(C)C1(C)C2ONC(=S)NC21C | false | CC1CCC2C(C)(C1)C2(C)C(C)C | S=C1NOC2CC2N1 | 201.295 | 54.2394 | -0.1431 | 3 | 2 | 28 | 36.53 |
NNS(=O)(=O)C12CCN(C1)CCN2 | NNS(=O)(=O)C12CCN(CCN1)C2 | false | CCC(C)(C)C12CCCC(CC1)C2 | C1CN2CCC(C2)N1 | 206.271 | 48.0336 | -2.2153 | 5 | 3 | 27 | 87.46 |
C=C1C2COC1(CO2)C1=CSN=C1 | C=C1C2COC1(c1cnsc1)CO2 | false | CC1C2CCC1(C1CCCC1)CC2 | C=C1C2COC1(c1cnsc1)CO2 | 195.243 | 48.624 | 1.3236 | 4 | 0 | 22 | 31.35 |
NC(N)=C1C=C(CC#N)CS1(=O)=O | N#CCC1=CC(=C(N)N)S(=O)(=O)C1 | false | CCCC1CC(C(C)C)C(C)(C)C1 | C=C1C=CCS1(=O)=O | 199.235 | 47.5006 | -0.65862 | 5 | 2 | 22 | 109.97 |
CC(N)C1(CNC1=O)OS(N)(=O)=O | CC(N)C1(OS(N)(=O)=O)CNC1=O | false | CC(C)C1(CC(C)(C)C)CCC1C | O=C1CCN1 | 209.227 | 43.5823 | -2.5777 | 5 | 3 | 24 | 124.51 |
CC=C1CNCCOS(=O)(=O)N1O | CC=C1CNCCOS(=O)(=O)N1O | true | CCC1CCCCCC(C)(C)C1C | C=C1CNCCOS(=O)(=O)N1 | 208.239 | 45.124 | -0.554 | 5 | 2 | 25 | 78.87 |
CS(=O)(=O)N1CC(=CCC#C)C=C1 | C#CCC=C1C=CN(S(C)(=O)=O)C1 | false | CCCCC1CCC(C(C)(C)C)C1 | C=C1C=CNC1 | 197.259 | 52.2228 | 0.725 | 2 | 0 | 24 | 37.38 |
OCC(=C)N1N=CC2=C1C(O)=CS2 | C=C(CO)n1ncc2scc(O)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1cc2[nH]ncc2s1 | 196.231 | 51.6906 | 1.2664 | 5 | 2 | 21 | 58.28 |
CC(NS(=O)(=O)C#C)=CCON=C | C#CS(=O)(=O)NC(C)=CCON=C | false | CCCCCC(C)CC(C)(C)CC | 202.235 | 50.1465 | 0.0325 | 4 | 1 | 23 | 67.76 |
|
CC#CC1N2CC1(N)C1=CSN=C21 | CC#CC1N2CC1(N)c1csnc12 | false | CCCC1C2CC1(C)C1CCCC21 | c1snc2c1C1CN2C1 | 191.259 | 52.5634 | 0.5226 | 4 | 1 | 22 | 42.15 |
CCOC1C2CC3NS(=O)(=O)C3C12 | CCOC1C2CC3NS(=O)(=O)C3C21 | false | CCCC1C2CC3CC(C)(C)C3C12 | O=S1(=O)NC2CC3CC3C21 | 203.263 | 46.6425 | -0.2886 | 3 | 1 | 26 | 55.4 |
CCON1C(=O)OC2=C1SC=C2C | CCOn1c(=O)oc2c(C)csc21 | false | CCCC1C(C)CC2C(C)CCC12 | O=c1[nH]c2sccc2o1 | 199.231 | 50.209 | 1.41292 | 5 | 0 | 22 | 44.37 |
CC(O)C1=NN2N=C(N)SC2=C1C | Cc1c(C(C)O)nn2nc(N)sc12 | false | CC1CC2CC(C(C)C)C(C)C2C1 | c1cc2scnn2n1 | 198.251 | 50.6472 | 0.73472 | 6 | 2 | 23 | 76.44 |
NC=NC1=CN2C(=O)CCC2=C1Cl | NC=Nc1cn2c(c1Cl)CCC2=O | false | CCCC1CC2C(C)CCC2C1C | O=C1CCc2cccn21 | 197.625 | 50.7289 | 1.3464 | 3 | 1 | 21 | 60.38 |
CC#CC(C)=CC1=CSN=C1C=C | C=Cc1nscc1C=C(C)C#CC | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 189.283 | 59.306 | 3.2127 | 2 | 0 | 24 | 12.89 |
O=CC1CC2=NSC(CC=CO1)=N2 | O=CC1Cc2nsc(n2)CC=CO1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COCCc2nsc(n2)C1 | 196.231 | 47.394 | 0.7345 | 5 | 0 | 21 | 52.08 |
OC1C2C3CC=CC23C(=C)S1(=O)=O | C=C1C23C=CCC2C3C(O)S1(=O)=O | false | CC1C2C3CCCC32C(C)C1(C)C | C=C1C23C=CCC2C3CS1(=O)=O | 198.243 | 47.2366 | 0.4392 | 3 | 1 | 23 | 54.37 |
CC=C1C=CC=CCC2=C1N=CS2 | CC=C1C=CC=CCc2scnc21 | false | CCC1CCCCCC2CCCC12 | C=C1C=CC=CCc2scnc21 | 189.283 | 57.749 | 3.2149 | 2 | 0 | 24 | 12.89 |
NN1CC2=C(CC1=N)SN=C2C=C | C=Cc1nsc2c1CN(N)C(=N)C2 | false | CCC1CCC2CC(C)C(C)CC12 | N=C1Cc2sncc2CN1 | 194.263 | 53.3661 | 0.99517 | 4 | 2 | 23 | 66 |
NC(=S)N(O)C(=C)C=CC(=C)CO | C=C(C=CC(=C)N(O)C(N)=S)CO | false | CCC(C)CCC(C)C(C)C(C)C | 200.263 | 54.9167 | 0.5396 | 3 | 3 | 25 | 69.72 |
|
NC(=N)C1NCCCC2=C1SC=C2 | N=C(N)C1NCCCc2ccsc21 | false | CC(C)C1CCCCC2CCCC21 | c1cc2c(s1)CNCCC2 | 195.291 | 55.2978 | 1.26097 | 3 | 3 | 26 | 61.9 |
CC1CN1C1=C(SN=C1C=O)C#C | C#Cc1snc(C=O)c1N1CC1C | false | CCC1CCC(CC)C1C1CC1C | c1nscc1N1CC1 | 192.243 | 52.2445 | 1.1454 | 4 | 0 | 21 | 32.97 |
CC1CCC(=O)S(=O)(=O)CCN1C | CC1CCC(=O)S(=O)(=O)CCN1C | true | CC1CCC(C)C(C)(C)CCC1C | O=C1CCCNCCS1(=O)=O | 205.279 | 50.1198 | 0.0419 | 4 | 0 | 28 | 54.45 |
CC1NC(=N)OC2C1(C)NS2(=O)=O | CC1NC(=N)OC2C1(C)NS2(=O)=O | true | CC1CC(C)C2(C)CC(C)(C)C2C1 | N=C1NCC2NS(=O)(=O)C2O1 | 205.239 | 45.6579 | -1.05273 | 4 | 3 | 24 | 91.28 |
OC(C=C)C1CC2=C(SN=C2)C1=C | C=CC(O)C1Cc2cnsc2C1=C | false | CCC(C)C1CC2CCCC2C1C | C=C1CCc2cnsc21 | 193.271 | 54.5458 | 1.8755 | 3 | 1 | 24 | 33.12 |
CN1CC2OS(=O)(=O)C1C2CC#N | CN1CC2OS(=O)(=O)C1C2CC#N | true | CCCC1C2CC(C)C1C(C)(C)C2 | O=S1(=O)OC2CNC1C2 | 202.235 | 43.9308 | -0.48362 | 5 | 0 | 23 | 70.4 |
CCC12NC(C)C(C1(C)O)S2(=O)=O | CCC12NC(C)C(C1(C)O)S2(=O)=O | true | CCC12CC(C)C(C1(C)C)C2(C)C | O=S1(=O)C2CNC1C2 | 205.279 | 48.9513 | -0.3676 | 4 | 2 | 28 | 66.4 |
CN(OC1=C(C)C=NS1)C=NN=C | C=NN=CN(C)Oc1sncc1C | false | CCCCC(C)CC1CCCC1C | c1cnsc1 | 198.251 | 53.283 | 1.32102 | 5 | 0 | 23 | 50.08 |
CC(C1CO1)=C(C)C1CN1C(N)=S | CC(=C(C)C1CN1C(N)=S)C1CO1 | false | CC(C)C1CC1C(C)C(C)C1CC1 | C(=CC1CO1)C1CN1 | 198.291 | 55.3934 | 0.6494 | 2 | 1 | 27 | 41.56 |
CN1C=CS(=O)(=O)C=CCOC1=N | CN1C=CS(=O)(=O)C=CCOC1=N | true | CC1CCCCC(C)(C)CCC1C | N=C1NC=CS(=O)(=O)C=CCO1 | 202.235 | 48.6415 | 0.28287 | 4 | 1 | 23 | 70.46 |
S=C1NC2=NC3CC2(CON=C3)N1 | S=C1NC2=NC3C=NOCC2(C3)N1 | false | CC1CC2CC3CCCCC2(C1)C3 | S=C1NC2=NC3C=NOCC2(C3)N1 | 196.235 | 51.8844 | -0.6103 | 4 | 2 | 21 | 58.01 |
CNC=CS(=O)(=O)C1=NC(=O)NO1 | CNC=CS(=O)(=O)c1nc(=O)[nH]o1 | false | CCCCC(C)(C)C1CCC(C)C1 | O=c1nco[nH]1 | 205.195 | 42.5092 | -1.1728 | 6 | 2 | 20 | 105.06 |
O=C1CCONS(=O)(=O)NCC=C1 | O=C1C=CCNS(=O)(=O)NOCC1 | false | CC1CCCCC(C)(C)CCCC1 | O=C1C=CCNS(=O)(=O)NOCC1 | 206.223 | 44.7742 | -1.129 | 4 | 2 | 23 | 84.5 |
NC(=S)N1CC2C(CC=O)C2C=C1 | NC(=S)N1C=CC2C(CC=O)C2C1 | false | CCCC1C2CCC(C(C)C)CC12 | C1=CC2CC2CN1 | 196.275 | 53.7824 | 0.5105 | 2 | 1 | 25 | 46.33 |
CC1CS(=O)(=O)OC2=C1OC1CC21 | CC1CS(=O)(=O)OC2=C1OC1CC21 | true | CC1CC(C)(C)CC2C1CC1CC12 | O=S1(=O)CCC2=C(O1)C1CC1O2 | 202.231 | 44.0418 | 0.6128 | 4 | 0 | 23 | 52.6 |
OC1=CSC(=N)N1OCCCC=O | N=c1scc(O)n1OCCCC=O | false | CCCCCCC1C(C)CCC1C | N=c1[nH]ccs1 | 202.235 | 46.5735 | 0.14237 | 6 | 2 | 23 | 75.31 |
CC1(C)NCCC11CN1NC(N)=S | CC1(C)NCCC12CN2NC(N)=S | false | CC(C)CC1CC12CCCC2(C)C | C1CC2(CN1)CN2 | 200.311 | 56.0568 | -0.4391 | 3 | 3 | 29 | 53.09 |
CC1(C)OC(=O)C(=NN=C)S1(=O)=O | C=NN=C1C(=O)OC(C)(C)S1(=O)=O | false | CCCC1C(C)CC(C)(C)C1(C)C | N=C1C(=O)OCS1(=O)=O | 204.207 | 46.0748 | -0.2918 | 6 | 0 | 21 | 85.16 |
OC1CCC(C1)NC1=NOC(=O)S1 | O=c1onc(NC2CCC(O)C2)s1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=c1onc(NC2CCCC2)s1 | 202.235 | 47.9185 | 0.4216 | 6 | 2 | 23 | 75.36 |
CC1=CC2=NSC(=O)N2C(=N1)C#N | Cc1cc2nsc(=O)n2c(C#N)n1 | false | CCC1CC(C)CC2CCC(C)C12 | O=c1snc2ccncn12 | 192.203 | 46.586 | 0.3311 | 6 | 0 | 17 | 71.05 |
CCC=C(C1CC1CO)S(N)(=O)=O | CCC=C(C1CC1CO)S(N)(=O)=O | true | CCCC(C1CC1CC)C(C)(C)C | C1CC1 | 205.279 | 50.164 | 0.1972 | 3 | 2 | 28 | 80.39 |
ON=C(C=O)C(O)=CC1=CC=CS1 | O=CC(=NO)C(O)=Cc1cccs1 | false | CCC(CC)C(C)CC1CCCC1 | c1ccsc1 | 197.215 | 50.2103 | 1.6761 | 5 | 2 | 20 | 69.89 |
OCC=C1CC2=NSC=C2S1(=O)=O | O=S1(=O)C(=CCO)Cc2nscc21 | false | CCCC1CC2CCCC2C1(C)C | C=C1Cc2nscc2S1(=O)=O | 217.271 | 48.1726 | 0.3491 | 5 | 1 | 20 | 67.26 |
CC(CCN)C1CN1NC(=S)NO | CC(CCN)C1CN1NC(=S)NO | true | CCCC(C)C1CC1CC(C)CC | C1CN1 | 204.299 | 53.9853 | -0.5762 | 4 | 4 | 29 | 73.32 |
CC1=C2C(CC(NC2=N)C=C)=CS1 | C=CC1Cc2csc(C)c2C(=N)N1 | false | CCC1CC(C)C2C(C)CCC2C1 | N=C1NCCc2cscc21 | 192.287 | 56.7094 | 2.08219 | 2 | 2 | 25 | 35.88 |
OC1(CC1)C(=O)ON1C=CSC1=N | N=c1sccn1OC(=O)C1(O)CC1 | false | CC1CCCC1CC(C)C1(C)CC1 | N=c1sccn1OC(=O)C1CC1 | 200.219 | 43.9345 | -0.49083 | 6 | 2 | 21 | 75.31 |
C=C(CCC#N)S(=O)(=O)NCC=O | C=C(CCC#N)S(=O)(=O)NCC=O | true | CCCCC(C)C(C)(C)CCCC | 202.235 | 46.9735 | -0.07782 | 4 | 1 | 23 | 87.03 |
|
OC=C1C(NC2=NSC=C12)C1CC1 | OC=C1c2csnc2NC1C1CC1 | false | CCC1C2CCCC2CC1C1CC1 | C=C1c2csnc2NC1C1CC1 | 194.259 | 52.8545 | 2.2461 | 4 | 2 | 23 | 45.15 |
CCN(NC1=CC(O)=CS1)C=NN | CCN(C=NN)Nc1cc(O)cs1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 200.267 | 54.6659 | 1.0045 | 5 | 3 | 25 | 73.88 |
NC1=C(SC=N1)C=CC(O)C=NO | Nc1ncsc1C=CC(O)C=NO | false | CCCC(C)CCC1CCCC1C | c1cscn1 | 199.235 | 51.8457 | 0.5594 | 6 | 3 | 22 | 91.73 |
NC(=S)N1C2CC1(C#C)C1OC1C2 | C#CC12CC(CC3OC31)N2C(N)=S | false | CCC12CC(CC3CC31)C2C(C)C | C1C2CC3OC3C1N2 | 194.259 | 51.8714 | -0.1526 | 2 | 1 | 23 | 41.79 |
NCC1=CC(=CC(N)=C1Cl)C(N)=N | N=C(N)c1cc(N)c(Cl)c(CN)c1 | false | CCC1CC(C(C)C)CC(C)C1C | c1ccccc1 | 198.657 | 54.7719 | 0.66497 | 3 | 4 | 24 | 101.91 |
CN1NC(=S)NN=CC2CC1CO2 | CN1NC(=S)NN=CC2CC1CO2 | true | CC1CCCC2CCC(C2)C(C)C1 | S=C1NN=CC2CC(CO2)NN1 | 200.267 | 53.2694 | -0.5458 | 4 | 2 | 25 | 48.89 |
C=CNC(=S)N1C=NCCC11CC1 | C=CNC(=S)N1C=NCCC12CC2 | false | CCCC(C)C1CCCCC12CC2 | C1=NCCC2(CC2)N1 | 195.291 | 57.7107 | 1.271 | 2 | 1 | 26 | 27.63 |
CCC1CC=C2N=CNC(=S)NC12 | CCC1CC=C2N=CNC(=S)NC21 | false | CCC1CCC2CCCC(C)CC12 | S=C1NC=NC2=CCCC2N1 | 195.291 | 57.6304 | 1.1748 | 2 | 2 | 26 | 36.42 |
CC1C(=C)S(=O)(=O)OC1=CC1CC1 | C=C1C(C)C(=CC2CC2)OS1(=O)=O | false | CC1C(CC2CC2)CC(C)(C)C1C | C=C1CC(=CC2CC2)OS1(=O)=O | 200.259 | 49.1158 | 1.7901 | 3 | 0 | 25 | 43.37 |
CC(NN=C)S(=O)(=O)C(C)(O)C#C | C#CC(C)(O)S(=O)(=O)C(C)NN=C | false | CCCC(C)C(C)(C)C(C)(C)CC | 204.251 | 50.5233 | -0.7059 | 5 | 2 | 25 | 78.76 |
|
CCC1(CC=O)CC2=NSN=C2N1 | CCC1(CC=O)Cc2nsnc2N1 | false | CCCC1(CC)CC2CCCC2C1 | C1Cc2nsnc2N1 | 197.263 | 50.9387 | 1.2439 | 5 | 1 | 24 | 54.88 |
C=COC1CN(N2CC2)C(=S)NO1 | C=COC1CN(N2CC2)C(=S)NO1 | true | CCCC1CCC(C)C(C2CC2)C1 | S=C1NOCCN1N1CC1 | 201.251 | 50.1677 | -0.1751 | 4 | 1 | 24 | 36.74 |
CC1=C(N)C(O)=C(CCON=C)S1 | C=NOCCc1sc(C)c(N)c1O | false | CCCCCC1CC(C)C(C)C1C | c1ccsc1 | 200.263 | 54.3382 | 1.51902 | 5 | 2 | 25 | 67.84 |
COC1C(CC(C)S1(=O)=O)=CCO | COC1C(=CCO)CC(C)S1(=O)=O | false | CCCC1CC(C)C(C)(C)C1CC | C=C1CCS(=O)(=O)C1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 63.6 |
OCC1=NC2=NNCCN2C=C1Cl | OCC1=NC2=NNCCN2C=C1Cl | true | CCC1CC2CCCCC2CC1C | C1=CN2CCNN=C2N=C1 | 200.629 | 50.6005 | -0.3103 | 5 | 2 | 22 | 60.22 |
NC1=C2OC=CCC=NN1C(=O)S2 | Nc1c2sc(=O)n1N=CCC=CO2 | false | CC1CC2CCCCCCC1C2C | O=c1sc2cn1N=CCC=CO2 | 197.219 | 51.2664 | 0.6221 | 6 | 1 | 20 | 69.61 |
COC(=N)NNC1=CSC(C)=C1O | COC(=N)NNc1csc(C)c1O | false | CCC(C)CCC1CCC(C)C1C | c1ccsc1 | 201.251 | 52.2149 | 1.25979 | 5 | 4 | 24 | 77.37 |
O=COC1=CC=NN1C1=NSC=C1 | O=COc1ccnn1-c1ccsn1 | false | CCCC1CCCC1C1CCCC1 | c1cnn(-c2ccsn2)c1 | 195.203 | 45.928 | 0.864 | 6 | 0 | 18 | 57.01 |
CNC=NC1=C(NC)SN=C1OC | CNC=Nc1c(OC)nsc1NC | false | CCCCC1C(CC)CCC1CC | c1cnsc1 | 200.267 | 55.4244 | 1.0726 | 5 | 2 | 25 | 58.54 |
C=CS(=O)(=O)C1CCC(C1)NC=O | C=CS(=O)(=O)C1CCC(NC=O)C1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1CCCC1 | 203.263 | 49.7435 | 0.2118 | 3 | 1 | 26 | 63.24 |
CC1C(C=C)C2CC3=CSN=C3N12 | C=CC1C(C)N2c3nscc3CC12 | false | CCC1C(C)C2C3CCCC3CC12 | c1snc2c1CC1CCN21 | 192.287 | 55.234 | 2.0785 | 3 | 0 | 25 | 16.13 |
CC=CC1C(ON=C)C=CS1(=O)=O | C=NOC1C=CS(=O)(=O)C1C=CC | false | CCCC1CCC(C)(C)C1CCC | O=S1(=O)C=CCC1 | 201.247 | 51.0838 | 0.874 | 4 | 0 | 24 | 55.73 |
CN1C2=C(NCC1=NN)OC=C2Cl | CN1C(=NN)CNc2occ(Cl)c21 | false | CCC1CCC2CCC(C)C2C1C | N=C1CNc2occc2N1 | 200.629 | 52.2331 | 1.0669 | 4 | 2 | 22 | 66.79 |
CC1CC2=NC(=NS2)C2CC(C2)O1 | CC1Cc2nc(ns2)C2CC(C2)O1 | false | CC1CC2CCC(C2)C2CC(C1)C2 | C1Cc2nc(ns2)C2CC(C2)O1 | 196.275 | 49.923 | 1.7453 | 4 | 0 | 25 | 35.01 |
CN(C)C(CO)C1=C(SC=N1)C#C | C#Cc1scnc1C(CO)N(C)C | false | CCC1CCCC1C(CC)C(C)C | c1cscn1 | 196.275 | 53.5628 | 0.7194 | 4 | 1 | 25 | 36.36 |
CC=CC1C=COCC1S(N)(=O)=O | CC=CC1C=COCC1S(N)(=O)=O | true | CCCC1CCCCC1C(C)(C)C | C1=COCCC1 | 203.263 | 50.2912 | 0.3797 | 3 | 1 | 26 | 69.39 |
CONC(=S)N(C)C(CN)CC=C | C=CCC(CN)N(C)C(=S)NOC | false | CCCC(C)C(C)C(CC)CCC | 203.311 | 58.1621 | 0.2575 | 3 | 2 | 30 | 50.52 |
|
COC(C)=C1N(C)S(=O)(=O)CC1=O | COC(C)=C1C(=O)CS(=O)(=O)N1C | false | CCC(C)C1C(C)CC(C)(C)C1C | C=C1NS(=O)(=O)CC1=O | 205.235 | 46.2658 | -0.2914 | 4 | 0 | 24 | 63.68 |
NC1CCCC=C1CC1=NSC=N1 | NC1CCCC=C1Cc1ncsn1 | false | CC1CCCCC1CC1CCCC1 | C1=C(Cc2ncsn2)CCCC1 | 195.291 | 53.5224 | 1.5182 | 4 | 1 | 26 | 51.8 |
CN=C1ON=C2N1C=CC(N)=C2Cl | CN=c1onc2c(Cl)c(N)ccn12 | false | CCC1CCC2C(C)C(C)CCC12 | N=c1onc2ccccn12 | 198.613 | 48.3674 | 0.6934 | 5 | 1 | 20 | 68.82 |
ClC1=C(NCC=C)N(CC=O)N=C1 | C=CCNc1c(Cl)cnn1CC=O | false | CCCCC1C(C)CCC1CCC | c1cn[nH]c1 | 199.641 | 51.9877 | 1.3333 | 4 | 1 | 23 | 46.92 |
C#CC1=CC2=C(S1)C(=CS2)N1CC1 | C#Cc1cc2scc(N3CC3)c2s1 | false | CCC1CC2CCC(C3CC3)C2C1 | c1cc2scc(N3CC3)c2s1 | 205.307 | 59.85 | 2.7641 | 3 | 0 | 20 | 3.01 |
CNC1=NOC(C)(O1)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)ON=C(NC)O1 | false | CCC1CCC(C)(C(C)(C)CC)C1 | C1=NOCO1 | 206.223 | 46.1865 | -0.2444 | 6 | 1 | 23 | 76.99 |
CC1(O)CC(CN)NC(=S)NC=C1 | CC1(O)C=CNC(=S)NC(CN)C1 | false | CCC1CC(C)CCCC(C)(C)C1 | S=C1NC=CCCCN1 | 201.295 | 56.0926 | -0.5538 | 3 | 4 | 28 | 70.31 |
O=CC1N=CNC2=C1CS(=O)(=O)O2 | O=CC1N=CNC2=C1CS(=O)(=O)O2 | true | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)CC2=C(NC=NC2)O1 | 202.191 | 43.3775 | -1.243 | 6 | 1 | 19 | 84.83 |
CN1CC(C)(C2CN2)C1S(C)(=O)=O | CN1CC(C)(C2CN2)C1S(C)(=O)=O | true | CC1CC(C)(C2CC2)C1C(C)(C)C | C1NCC1C1CN1 | 204.295 | 51.1595 | -0.7194 | 4 | 1 | 29 | 59.32 |
O=C1SN2C3CC(NC3C#C)C2=C1 | C#CC1NC2CC1n1sc(=O)cc12 | false | CCC1CC2CC1C1CC(C)CC21 | O=c1cc2n(s1)C1CNC2C1 | 192.243 | 50.7307 | 0.5007 | 4 | 1 | 21 | 34.03 |
CCC1=C(N=C(N)S1)C1C=NN=C1 | CCc1sc(N)nc1C1C=NN=C1 | false | CCC1CC(C)CC1C1CCCC1 | C1=NN=CC1c1cscn1 | 194.263 | 55.6294 | 1.4415 | 5 | 1 | 23 | 63.63 |
CC1NC(=O)C2NC3C1C2S3(=O)=O | CC1NC(=O)C2NC3C1C2S3(=O)=O | true | CC1CC(C)C2C3CC1C2C3(C)C | O=C1NCC2C3NC1C2S3(=O)=O | 202.235 | 44.5142 | -1.7842 | 4 | 2 | 23 | 75.27 |
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