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=S1(=O)C2C3C4C5C=C(C2CN35)C14 | O=S1(=O)C2C3=CC4C2C2C1C3CN42 | false | CC1(C)C2C3CC4C5CC3C1C5C42 | O=S1(=O)C2C3=CC4C2C2C1C3CN42 | 195.243 | 45.8408 | -0.5956 | 3 | 0 | 22 | 37.38 |
COC=C1C2CN2C2=NC(=O)SN12 | COC=C1C2CN2c2nc(=O)sn21 | false | CCCC1C2CC(C)CC2C2CC12 | C=C1C2CN2c2nc(=O)sn21 | 197.219 | 48.79 | -0.0482 | 6 | 0 | 20 | 47.13 |
CC1CN2C3=CSC=C3C=CC2=N1 | CC1CN2C(=N1)C=Cc1cscc12 | false | CC1CC2CCC3CCCC3C2C1 | C1=Cc2cscc2N2CCN=C12 | 190.271 | 57.596 | 2.3819 | 3 | 0 | 23 | 15.6 |
O=CNC1C2CCN3C(=S)NCC123 | O=CNC1C2CCN3C(=S)NCC213 | false | CCCC1C2CCC3C(C)CCC312 | S=C1NCC23CC2CCN13 | 197.263 | 51.1324 | -0.9366 | 2 | 2 | 24 | 44.37 |
NC1C2OC(=C)C1(O)C2NC(N)=S | C=C1OC2C(N)C1(O)C2NC(N)=S | false | CC(C)CC1C2CC(C)C1(C)C2C | C=C1OC2CC1C2 | 201.251 | 50.6473 | -1.8273 | 4 | 4 | 24 | 93.53 |
CN1C(=O)S(=O)(=O)C2=C(N)NC=C12 | CN1C(=O)S(=O)(=O)c2c1c[nH]c2N | false | CC1CCC2C(C)C(C)C(C)(C)C12 | O=C1Nc2c[nH]cc2S1(=O)=O | 201.207 | 46.1899 | -0.0596 | 4 | 2 | 20 | 96.26 |
CC#CCC(C(N)CO)S(N)(=O)=O | CC#CCC(C(N)CO)S(N)(=O)=O | true | CCCCC(C(C)CC)C(C)(C)C | 206.267 | 50.0234 | -1.6235 | 4 | 3 | 27 | 106.41 |
|
CCC12CC(CC1=C)OS(=O)(=O)O2 | C=C1CC2CC1(CC)OS(=O)(=O)O2 | false | CCC12CC(CC1C)CC(C)(C)C2 | C=C1CC2CC1OS(=O)(=O)O2 | 204.247 | 46.2738 | 1.1454 | 4 | 0 | 25 | 52.6 |
CC1(CO)CC(=O)CS(=O)(=O)NN1 | CC1(CO)CC(=O)CS(=O)(=O)NN1 | true | CCC1(C)CCC(C)(C)CC(C)C1 | O=C1CCNNS(=O)(=O)C1 | 208.239 | 45.173 | -1.8658 | 5 | 3 | 25 | 95.5 |
NC1C2C3CC11C=NNC(=S)N1C23 | NC1C2C3CC14C=NNC(=S)N4C32 | false | CC1CCCC23CC4C(C4C12)C3C | S=C1NN=CC23CC4C(C2)C4N13 | 194.263 | 52.1561 | -0.7397 | 3 | 2 | 23 | 53.65 |
C1C=COC2CN=C3SN=CN3C12 | C1=COC2CN=C3SN=CN3C2C1 | false | C1CCC2C(C1)CCC1CCCC12 | C1=COC2CN=C3SN=CN3C2C1 | 195.247 | 52.642 | 1.0193 | 5 | 0 | 22 | 37.19 |
CN1C=C(Cl)C(=CC1=N)C(=O)NN | Cn1cc(Cl)c(C(=O)NN)cc1=N | false | CCC(C)C1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 200.629 | 47.9313 | -0.23853 | 4 | 3 | 22 | 83.9 |
CC1=CC2=NSC(=N)N2C1=CCO | Cc1cc2nsc(=N)n2c1=CCO | false | CCCC1C(C)CC2CCC(C)C21 | C=c1ccc2nsc(=N)n12 | 195.247 | 50.4295 | -0.32461 | 5 | 2 | 22 | 61.38 |
CCC(C)CC(C#C)S(=O)(=O)C#C | C#CC(CC(C)CC)S(=O)(=O)C#C | false | CCC(C)CC(CC)C(C)(C)CC | 198.287 | 54.4458 | 1.4299 | 2 | 0 | 27 | 34.14 |
|
CC1=CSC(C=CC=O)=C1C(N)=N | Cc1csc(C=CC=O)c1C(=N)N | false | CCCCC1CCC(C)C1C(C)C | c1ccsc1 | 194.259 | 55.1701 | 1.55269 | 3 | 2 | 23 | 66.94 |
OC1CC1CC(C#C)C1=CN=NS1 | C#CC(CC1CC1O)c1cnns1 | false | CCC(CC1CC1C)C1CCCC1 | c1nnsc1CCC1CC1 | 194.259 | 50.2138 | 1.0258 | 4 | 1 | 23 | 46.01 |
CC1CN=CN=C2SC=C(C#N)N12 | CC1CN=CN=C2SC=C(C#N)N21 | false | CCC1CCC2CCCCC(C)C12 | C1=CN2CCN=CN=C2S1 | 192.247 | 53.382 | 1.18658 | 5 | 0 | 21 | 51.75 |
NCC1CC2=C(SN=N2)C(=C)C1O | C=C1c2snnc2CC(CN)C1O | false | CCC1CC2CCCC2C(C)C1C | C=C1CCCc2nnsc21 | 197.263 | 51.1982 | 0.0432 | 5 | 2 | 24 | 72.03 |
O=S1(=O)C2C=COC22COC1OC2 | O=S1(=O)C2OCC3(CO2)OC=CC31 | false | CC1(C)C2CCC3(CCCC31)CC2 | O=S1(=O)C2OCC3(CO2)OC=CC31 | 204.203 | 41.3558 | -0.6035 | 5 | 0 | 21 | 61.83 |
CC1=C(CCO)C2=C(COC2=C)S1 | C=C1OCc2sc(C)c(CCO)c21 | false | CCCC1C(C)CC2CCC(C)C21 | C=C1OCc2sccc21 | 196.271 | 53.6688 | 2.09222 | 3 | 1 | 25 | 29.46 |
CN(C)N(C(N)=S)C1=C(C)NC=C1 | Cc1[nH]ccc1N(C(N)=S)N(C)C | false | CC(C)C(C(C)C)C1CCCC1C | c1cc[nH]c1 | 198.295 | 58.4811 | 0.84972 | 2 | 2 | 27 | 48.29 |
NC(=N)C=COC1=C(N=CS1)C#C | C#Cc1ncsc1OC=CC(=N)N | false | CCC1CCCC1CCCC(C)C | c1cscn1 | 193.231 | 51.7311 | 0.95287 | 4 | 2 | 20 | 71.99 |
OCC1=CN(C=N1)C1=CC(O)=CS1 | OCc1cn(-c2cc(O)cs2)cn1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-n2ccnc2)c1 | 196.231 | 49.0286 | 1.1317 | 5 | 2 | 21 | 58.28 |
CNC(=O)C=C1CN=CNS1(=O)=O | CNC(=O)C=C1CN=CNS1(=O)=O | true | CCC(C)CC1CCCCC1(C)C | C=C1CN=CNS1(=O)=O | 203.223 | 47.5642 | -1.4224 | 4 | 2 | 22 | 87.63 |
CC12CC(OC1)C2(C)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)C2CC1(C)CO2 | false | CCC(C)(C)C1(C)C2CCC1(C)C2 | C1OC2CC1C2 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
OC1CC2=C(SC3=C2CC=C3)C1=O | O=C1c2sc3c(c2CC1O)CC=C3 | false | CC1CC2C3CCCC3CC2C1C | O=C1CCc2c1sc1c2CC=C1 | 192.239 | 51.0983 | 1.4171 | 3 | 1 | 21 | 37.3 |
CCNC(C)C=CNC(=S)N1CC1 | CCNC(C)C=CNC(=S)N1CC1 | true | CCCC(C)CCCC(C)C1CC1 | C1CN1 | 199.323 | 59.5854 | 0.6882 | 2 | 2 | 30 | 27.07 |
CC(CC(C)(C)C=O)OS(N)(=O)=O | CC(CC(C)(C)C=O)OS(N)(=O)=O | true | CCC(C)(C)CC(C)CC(C)(C)C | 209.267 | 48.1162 | 0.2102 | 4 | 1 | 28 | 86.46 |
|
CC(C)NC1=CC=C(S1)C1CN1C | CC(C)Nc1ccc(C2CN2C)s1 | false | CC(C)CC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 196.319 | 58.4487 | 2.5549 | 3 | 1 | 29 | 15.04 |
CC=C(C1(C)CC1)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(=CC)C1(C)CC1 | false | CCCC(C)(C)C(CC)C1(C)CC1 | C1CC1 | 202.279 | 52.7025 | 1.2253 | 3 | 1 | 27 | 58.53 |
CC(=O)N(C=N)N1SC(=O)C=C1C | CC(=O)N(C=N)n1sc(=O)cc1C | false | CCC(C(C)C)C1CC(C)CC1C | O=c1cc[nH]s1 | 199.235 | 50.9977 | 0.30979 | 5 | 1 | 22 | 66.16 |
CC1=CC2=C(S1)C(=C)C(OC=C)=C2 | C=COC1=Cc2cc(C)sc2C1=C | false | CCCC1CC2CC(C)CC2C1C | C=C1C=Cc2ccsc21 | 190.267 | 57.349 | 3.58432 | 2 | 0 | 23 | 9.23 |
CCN1C2C(O)C2C2(CC2)NC1=S | CCN1C(=S)NC2(CC2)C2C(O)C21 | false | CCC1C(C)CC2(CC2)C2C(C)C12 | S=C1NC2CC2C2(CC2)N1 | 198.291 | 53.3635 | 0.0883 | 2 | 2 | 27 | 35.5 |
CC(C1(C)C(O)C1(C)N)S(N)(=O)=O | CC(C1(C)C(O)C1(C)N)S(N)(=O)=O | true | CC(C(C)(C)C)C1(C)C(C)C1(C)C | C1CC1 | 208.283 | 49.2754 | -1.2384 | 4 | 3 | 29 | 106.41 |
NCC1NCC2=C1NC(S2)=NC=O | NCC1NCc2sc(=NC=O)[nH]c21 | false | CCCC1CC2CCC(CC)C2C1 | N=c1[nH]c2c(s1)CNC2 | 198.251 | 48.9318 | -0.7637 | 4 | 3 | 23 | 83.27 |
CC1CCC(C)(C1C)C1=NN=CS1 | CC1CCC(C)(c2nncs2)C1C | false | CC1CCC(C)(C2CCCC2)C1C | c1nnc(C2CCCC2)s1 | 196.319 | 54.823 | 2.8618 | 3 | 0 | 29 | 25.78 |
CNC1=C2N=C(C)SN2C(C=C)=C1 | C=Cc1cc(NC)c2nc(C)sn12 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2ncsn2c1 | 193.275 | 57.4437 | 2.38892 | 4 | 1 | 24 | 29.33 |
C=NN=C1OC=C(O1)C1=CSN=C1 | C=NN=c1occ(-c2cnsc2)o1 | false | CCCC1CCC(C2CCCC2)C1 | N=c1occ(-c2cnsc2)o1 | 195.203 | 47.194 | 1.5124 | 6 | 0 | 18 | 63.89 |
NCC1CC2=C(OC=CO1)SC=C2 | NCC1Cc2ccsc2OC=CO1 | false | CCC1CCCCC2CCCC2C1 | C1=COc2sccc2CCO1 | 197.259 | 51.7184 | 1.4981 | 4 | 1 | 24 | 44.48 |
NCC=CC1=NC(C=CC#C)=NS1 | C#CC=Cc1nsc(C=CCN)n1 | false | CCCCC1CCC(CCCC)C1 | c1ncsn1 | 191.259 | 55.8644 | 1.1564 | 4 | 1 | 22 | 51.8 |
C=C1CN=NC2=C1NOS(=O)(=O)C2 | C=C1CN=NC2=C1NOS(=O)(=O)C2 | true | CC1CCCC2CC(C)(C)CCC12 | C=C1CN=NC2=C1NOS(=O)(=O)C2 | 201.207 | 43.8965 | 0.0846 | 6 | 1 | 20 | 80.12 |
OCC=C1C2C=CCN2C(=S)N1O | OCC=C1C2C=CCN2C(=S)N1O | true | CCCC1C(C)C(C)C2CCCC12 | C=C1NC(=S)N2CC=CC12 | 198.247 | 51.0263 | 0.0927 | 3 | 2 | 23 | 46.94 |
CC1C2NCC2(CC1=O)S(C)(=O)=O | CC1C(=O)CC2(S(C)(=O)=O)CNC12 | false | CC1CC2(C(C)(C)C)CCC2C1C | O=C1CC2CNC2C1 | 203.263 | 48.1535 | -0.6495 | 4 | 1 | 26 | 63.24 |
CN(CC1C2OCS(=O)(=O)C12)C=O | CN(C=O)CC1C2OCS(=O)(=O)C12 | false | CCC(C)CC1C2CCC(C)(C)C21 | O=S1(=O)COC2CC21 | 205.235 | 44.6318 | -1.1559 | 4 | 0 | 24 | 63.68 |
CN1C2C3NCCCC23OS1(=O)=O | CN1C2C3NCCCC32OS1(=O)=O | false | CC1C2C3CCCCC32CC1(C)C | O=S1(=O)NC2C3NCCCC32O1 | 204.251 | 45.3115 | -0.9338 | 4 | 1 | 25 | 58.64 |
OC1(C#C)C2CN(C2)C2=C1C=NS2 | C#CC1(O)c2cnsc2N2CC1C2 | false | CCC1(C)C2CC(C2)C2CCCC21 | c1nsc2c1CC1CN2C1 | 192.243 | 50.5468 | 0.4137 | 4 | 1 | 21 | 36.36 |
CC12CN1C(=NO)S(=O)(=O)COC2 | CC12COCS(=O)(=O)C(=NO)N1C2 | false | CCC1C2CC2(C)CCCC1(C)C | N=C1N2CC2COCS1(=O)=O | 206.223 | 44.0713 | -0.7916 | 5 | 1 | 23 | 78.97 |
CNC(=S)NCC1CNC(=O)NC1 | CNC(=S)NCC1CNC(=O)NC1 | true | CCC(C)CCC1CCC(C)CC1 | O=C1NCCCN1 | 202.283 | 54.5518 | -0.9907 | 2 | 4 | 27 | 65.19 |
CN1CC(N)(C1=O)C1=C(O)SC=C1 | CN1CC(N)(c2ccsc2O)C1=O | false | CC1CC(C)(C2CCCC2C)C1C | O=C1NCC1c1ccsc1 | 198.247 | 49.4862 | 0.0797 | 4 | 2 | 23 | 66.56 |
CCCC1=CCN(OCO1)C(N)=S | CCCC1=CCN(C(N)=S)OCO1 | false | CCCC1CCCC(C(C)C)CC1 | C1=COCONC1 | 202.279 | 53.5194 | 1.1353 | 3 | 1 | 27 | 47.72 |
C1CN2C=NC(C3=CN=NS3)=C2O1 | c1nnsc1-c1ncn2c1OCC2 | false | C1CCC(C2CCC3CCCC32)C1 | c1nnsc1-c1ncn2c1OCC2 | 194.219 | 46.625 | 0.794 | 6 | 0 | 19 | 52.83 |
CNS(=O)(=O)C12CN1CCC2(C)C | CNS(=O)(=O)C12CN1CCC2(C)C | true | CCC(C)(C)C12CC1CCC2(C)C | C1CC2CN2C1 | 204.295 | 50.6815 | -0.0226 | 3 | 1 | 29 | 49.18 |
C=C1CNC(=O)NC2=CSN=C2C1 | C=C1CNC(=O)Nc2csnc2C1 | false | CC1CCC(C)CC2CCCC2C1 | C=C1CNC(=O)Nc2csnc2C1 | 195.247 | 51.9794 | 1.3769 | 3 | 2 | 22 | 54.02 |
CC1CNN2C(C(O)C2=O)S1(=O)=O | CC1CNN2C(=O)C(O)C2S1(=O)=O | false | CC1C(C)C2C1CCC(C)C2(C)C | O=C1CC2N1NCCS2(=O)=O | 206.223 | 43.0253 | -2.1629 | 5 | 2 | 23 | 86.71 |
CC1OS(=O)(=O)C2C(O)C(N)C12C | CC1OS(=O)(=O)C2C(O)C(N)C12C | true | CC1C(C)C2(C)C(C)CC(C)(C)C12 | O=S1(=O)OCC2CCC21 | 207.251 | 45.344 | -1.1884 | 5 | 2 | 26 | 89.62 |
CNC1=NC(=O)SN1C=NCC=C | C=CCN=Cn1sc(=O)nc1NC | false | CCCCCC1CC(C)CC1CC | O=c1nc[nH]s1 | 198.251 | 54.8747 | 0.4089 | 6 | 1 | 23 | 59.28 |
CC(N=CN)C(C=O)C1=NSC=C1 | CC(N=CN)C(C=O)c1ccsn1 | false | CCCC(C)C(CC)C1CCCC1 | c1cnsc1 | 197.263 | 53.0604 | 0.8011 | 4 | 1 | 24 | 68.34 |
CON1C(=C)C(=C)C2(CC2)S1(=O)=O | C=C1C(=C)C2(CC2)S(=O)(=O)N1OC | false | CCC1C(C)C(C)C2(CC2)C1(C)C | C=C1NS(=O)(=O)C2(CC2)C1=C | 201.247 | 48.0128 | 0.7957 | 3 | 0 | 24 | 46.61 |
O=S1(=O)C(NN=CC1C#N)C1CO1 | N#CC1C=NNC(C2CO2)S1(=O)=O | false | CCC1CCCC(C2CC2)C1(C)C | O=S1(=O)CC=NNC1C1CO1 | 201.207 | 43.4765 | -1.39272 | 6 | 1 | 20 | 94.85 |
CC12CC1C(CC1=CSN=N1)C=C2 | CC12C=CC(Cc3csnn3)C1C2 | false | CC12CCC(CC3CCCC3)C1C2 | C1=CC2CC2C1Cc1csnn1 | 192.287 | 52.457 | 2.2928 | 3 | 0 | 25 | 25.78 |
CN(CC#C)C1=C(O)C(Cl)=C(C)N1 | C#CCN(C)c1[nH]c(C)c(Cl)c1O | false | CCCC(C)C1CC(C)C(C)C1C | c1cc[nH]c1 | 198.653 | 54.3075 | 1.75152 | 2 | 2 | 24 | 39.26 |
OC1C(O)S(=O)(=O)C1C(=O)CC#C | C#CCC(=O)C1C(O)C(O)S1(=O)=O | false | CCCC(C)C1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 204.203 | 43.1784 | -1.9449 | 5 | 2 | 21 | 91.67 |
CC1=CC(=N)N(CS(O)(=O)=O)C=C1 | Cc1ccn(CS(=O)(=O)O)c(=N)c1 | false | CC1CCC(CC(C)(C)C)C(C)C1 | N=c1cccc[nH]1 | 202.235 | 46.5723 | 0.12129 | 4 | 2 | 23 | 83.15 |
O=C1OC=CC11C=CC2=NSN=C12 | O=C1OC=CC12C=Cc1nsnc12 | false | CC1CCCC12CCC1CCCC12 | O=C1OC=CC12C=Cc1nsnc12 | 192.199 | 45.853 | 0.8732 | 5 | 0 | 17 | 52.08 |
NC12C(O)C(NS1(=O)=O)C1CC21O | NC12C(O)C(NS1(=O)=O)C1CC12O | false | CC1C2CC(C)(C)C1(C)C1(C)CC21 | O=S1(=O)NC2CC1C1CC21 | 206.223 | 41.8255 | -2.9315 | 5 | 4 | 23 | 112.65 |
CC1(COC1)C(=O)NC(=S)N1CC1 | CC1(C(=O)NC(=S)N2CC2)COC1 | false | CC(CC(C)C1(C)CCC1)C1CC1 | O=C(NC(=S)N1CC1)C1COC1 | 200.263 | 51.2397 | -0.2604 | 3 | 1 | 25 | 41.34 |
CNCC1=CC=C(S1)C1(CN1)C=C | C=CC1(c2ccc(CNC)s2)CN1 | false | CCCC1CCC(C2(CC)CC2)C1 | c1csc(C2CN2)c1 | 194.303 | 56.9604 | 1.452 | 3 | 2 | 27 | 33.97 |
ClC1=COC2=C1CC1=NOCC1=C2 | Clc1coc2c1CC1=NOCC1=C2 | false | CC1CCC2CC3CCCC3CC12 | C1=C2CON=C2Cc2ccoc21 | 195.605 | 48.786 | 2.2587 | 3 | 0 | 19 | 34.73 |
NC1CC(=C)C(N)C1C1=NN=CS1 | C=C1CC(N)C(c2nncs2)C1N | false | CC1CC(C)C(C2CCCC2)C1C | C=C1CCC(c2nncs2)C1 | 196.279 | 52.3578 | 0.2362 | 5 | 2 | 25 | 77.82 |
CN=C1N(C)SC=C1C(=C)C#CC | C=C(C#CC)c1csn(C)c1=NC | false | CCCC(C)C1CCC(C)C1CC | N=c1ccs[nH]1 | 192.287 | 57.261 | 1.6536 | 3 | 0 | 25 | 17.29 |
CC=CCOS(=O)(=O)NC(C)CN | CC=CCOS(=O)(=O)NC(C)CN | true | CCCCCC(C)(C)CC(C)CC | 208.283 | 51.3379 | -0.2393 | 4 | 2 | 29 | 81.42 |
|
C=C1CCNC1CC1=CSC(=O)S1 | C=C1CCNC1Cc1csc(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | C=C1CCNC1Cc1csc(=O)s1 | 213.327 | 57.7177 | 1.6304 | 4 | 1 | 24 | 29.1 |
N#CC1=COCC=C1C1=NC=CS1 | N#CC1=COCC=C1c1nccs1 | false | CCC1CCCCC1C1CCCC1 | C1=CC(c2nccs2)=CCO1 | 190.227 | 49.739 | 1.96418 | 4 | 0 | 19 | 45.91 |
NC(C#C)=C(C=O)C1=NC(=N)SN1 | C#CC(N)=C(C=O)c1nc(=N)s[nH]1 | false | CCC(C)C(CC)C1CCC(C)C1 | N=c1nc[nH]s1 | 194.219 | 48.3238 | -0.54743 | 5 | 3 | 19 | 95.62 |
CS(=O)(=O)NOC(CN)C1(N)CC1 | CS(=O)(=O)NOC(CN)C1(N)CC1 | true | CCC(CCC(C)(C)C)C1(C)CC1 | C1CC1 | 209.271 | 48.0593 | -1.7142 | 5 | 3 | 28 | 107.44 |
CCC=NN1C(=S)NCC=CC1=O | CCC=NN1C(=O)C=CCNC1=S | false | CCCCC1C(C)CCCCC1C | O=C1C=CCNC(=S)N1 | 197.263 | 55.3697 | 0.6551 | 3 | 1 | 24 | 44.7 |
NC(=S)NC(C=C)=CC(C#N)C#N | C=CC(=CC(C#N)C#N)NC(N)=S | false | CCC(CC)CC(CC)CC(C)C | 192.247 | 52.9171 | 0.55286 | 3 | 2 | 21 | 85.63 |
|
CC12CCS(=O)(=O)C11OCC(C2)O1 | CC12CCS(=O)(=O)C13OCC(C2)O3 | false | CC1(C)CCC2(C)CC3CCC12C3 | O=S1(=O)CCC2CC3COC21O3 | 204.247 | 44.6838 | 0.2841 | 4 | 0 | 25 | 52.6 |
O=S1(=O)OCCN2CCC=CCC12 | O=S1(=O)OCCN2CCC=CCC21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)OCCN2CCC=CCC21 | 203.263 | 48.6068 | 0.3245 | 4 | 0 | 26 | 46.61 |
CN1CC(C)(C1)OC1=NC(=O)NS1 | CN1CC(C)(Oc2nc(=O)[nH]s2)C1 | false | CC1CCC(CC2(C)CC(C)C2)C1 | O=c1nc(OC2CNC2)s[nH]1 | 201.251 | 49.2647 | -0.0857 | 5 | 1 | 24 | 58.22 |
CC1CC(=N)NC(=S)NCC(C)=C1 | CC1=CC(C)CC(=N)NC(=S)NC1 | false | CC1CCC(C)CC(C)CC(C)C1 | N=C1CCC=CCNC(=S)N1 | 197.307 | 59.0011 | 1.41387 | 2 | 3 | 28 | 47.91 |
CC1C2C(O)C2CNS(=O)(=O)C1=O | CC1C(=O)S(=O)(=O)NCC2C(O)C12 | false | CC1C2CCC(C)(C)C(C)C(C)C12 | O=C1CC2CC2CNS1(=O)=O | 205.235 | 44.0803 | -1.311 | 4 | 2 | 24 | 83.47 |
O=CCC1CC(=O)N1C1=CC=NS1 | O=CCC1CC(=O)N1c1ccns1 | false | CCCC1CC(C)C1C1CCCC1 | O=C1CCN1c1ccns1 | 196.231 | 48.686 | 0.8374 | 4 | 0 | 21 | 50.27 |
CC12CN1C(=S)N1C(CC1C#N)C2 | CC12CC3CC(C#N)N3C(=S)N1C2 | false | CCC1CC2CC3(C)CC3C(C)C12 | S=C1N2CCC2CC2CN12 | 193.275 | 51.971 | 0.71578 | 2 | 0 | 24 | 30.04 |
C=CC1=CC2=C(OCCCOC2)S1 | C=Cc1cc2c(s1)OCCCOC2 | false | CCC1CC2CCCCCCC2C1 | c1cc2c(s1)OCCCOC2 | 196.271 | 54.178 | 2.6902 | 3 | 0 | 25 | 18.46 |
CC1NC1C(O)C#CS(=O)(=O)NN | CC1NC1C(O)C#CS(=O)(=O)NN | true | CCC(C)(C)CCC(C)C1CC1C | C1CN1 | 205.239 | 46.4114 | -2.5384 | 5 | 4 | 24 | 114.36 |
O=S1(=O)CC=CC=C2C=CN=C2N1 | O=S1(=O)CC=CC=C2C=CN=C2N1 | true | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)CC=CC=C2C=CN=C2N1 | 196.231 | 50.7205 | 0.3278 | 3 | 1 | 21 | 58.53 |
CCN(CC1(N)CCC1N)C(N)=S | CCN(CC1(N)CCC1N)C(N)=S | true | CCC(CC1(C)CCC1C)C(C)C | C1CCC1 | 202.327 | 58.1602 | -0.6295 | 3 | 3 | 31 | 81.3 |
CC(=C)C(C)(C)N1SC(=NO)N=C1 | C=C(C)C(C)(C)n1cnc(=NO)s1 | false | CCC1CCC(C(C)(C)C(C)C)C1 | N=c1nc[nH]s1 | 199.279 | 51.5895 | 1.5457 | 5 | 1 | 26 | 50.41 |
CC(C#CC1CN1)C1=NC=C(O)S1 | CC(C#CC1CN1)c1ncc(O)s1 | false | CC1CCC(C(C)CCC2CC2)C1 | C(#CC1CN1)Cc1nccs1 | 194.259 | 51.7605 | 0.9274 | 4 | 2 | 23 | 55.06 |
C=CCC(=CNS(=O)(=O)C=O)C#C | C#CC(=CNS(=O)(=O)C=O)CC=C | false | CCCC(CC)CCC(C)(C)CC | 199.231 | 50.536 | 0.1892 | 3 | 1 | 22 | 63.24 |
|
COC1C(=CC2=C1SN=N2)C(C)N | COC1C(C(C)N)=Cc2nnsc21 | false | CCC1C(C(C)C)CC2CCCC21 | C1=Cc2nnsc2C1 | 197.263 | 51.2854 | 0.9698 | 5 | 1 | 24 | 61.03 |
CC1=CC2OCS(=O)(=O)OC=C2O1 | CC1=CC2OCS(=O)(=O)OC=C2O1 | true | CC1CC2CCC(C)(C)CCC2C1 | O=S1(=O)COC2C=COC2=CO1 | 204.203 | 42.6698 | 0.4645 | 5 | 0 | 21 | 61.83 |
CC(N)(C1(CC1)OC=C)S(N)(=O)=O | C=COC1(C(C)(N)S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C(C)(C)C)CC1 | C1CC1 | 206.267 | 48.9466 | -0.3575 | 4 | 2 | 27 | 95.41 |
OC12CN(C1)C1=C2N=C(OC=O)S1 | O=COc1nc2c(s1)N1CC2(O)C1 | false | CCCC1CC2C3CC(C)(C3)C2C1 | c1nc2c(s1)N1CC2C1 | 198.203 | 44.9158 | -0.3005 | 6 | 1 | 19 | 62.66 |
CC(C)C1=CCC2OS(=O)(=O)C2C1 | CC(C)C1=CCC2OS(=O)(=O)C2C1 | true | CC(C)C1CCC2CC(C)(C)C2C1 | O=S1(=O)OC2CC=CCC21 | 202.275 | 49.7358 | 1.4598 | 3 | 0 | 27 | 43.37 |
CC(O)C=CC12CC(C1)S(=O)(=O)N2 | CC(O)C=CC12CC(C1)S(=O)(=O)N2 | true | CC(C)CCC12CC(C1)C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 203.263 | 48.6293 | -0.2424 | 3 | 2 | 26 | 66.4 |
CNS(=O)(=O)N1C=NC2=C1C=CN2 | CNS(=O)(=O)n1cnc2[nH]ccc21 | false | CCC(C)(C)C1CCC2CCCC21 | c1nc2[nH]ccc2[nH]1 | 200.223 | 47.4612 | -0.3233 | 4 | 2 | 21 | 79.78 |
CNC1C(N)C2NC(=S)NCC12O | CNC1C(N)C2NC(=S)NCC12O | true | CCC1C(C)C2CC(C)CCC12C | S=C1NCC2CCC2N1 | 202.283 | 53.2973 | -2.5073 | 4 | 5 | 27 | 82.34 |
CS(=O)(=O)C1C=CC2=CCC(=O)N12 | CS(=O)(=O)C1C=CC2=CCC(=O)N21 | false | CC1CCC2CCC(C(C)(C)C)C12 | O=C1CC=C2C=CCN12 | 199.231 | 47.3178 | 0.0431 | 3 | 0 | 22 | 54.45 |
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