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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2OC1C(=O)C2CS(C)(=O)=O | CC1C2OC1C(CS(C)(=O)=O)C2=O | false | CC1C2CC1C(CC(C)(C)C)C2C | O=C1CC2CC1O2 | 204.247 | 46.0328 | -0.3666 | 4 | 0 | 25 | 60.44 |
O=C1NSC2=C1NC1C2C=CC1=O | O=C1C=CC2c3s[nH]c(=O)c3NC12 | false | CC1CCC2C1CC1C(C)CCC12 | O=C1C=CC2c3s[nH]c(=O)c3NC12 | 194.215 | 49.2384 | 0.453 | 4 | 2 | 19 | 61.96 |
CC1(CCO)CN1C(=O)S(N)(=O)=O | CC1(CCO)CN1C(=O)S(N)(=O)=O | true | CCCC1(C)CC1C(C)C(C)(C)C | C1CN1 | 208.239 | 45.317 | -1.1484 | 4 | 2 | 25 | 100.47 |
COC1=C(SC=C1C)C1CCCC1 | COc1c(C)csc1C1CCCC1 | false | CCC1C(C)CCC1C1CCCC1 | c1csc(C2CCCC2)c1 | 196.315 | 56.817 | 3.72272 | 2 | 0 | 29 | 9.23 |
CC1=NC=CS(=O)(=O)C2C(C#N)N12 | CC1=NC=CS(=O)(=O)C2C(C#N)N12 | true | CCC1C2C(C)CCCC(C)(C)C12 | O=S1(=O)C=CN=CN2CC21 | 197.219 | 46.1968 | -0.16172 | 5 | 0 | 20 | 73.3 |
CN(C)C(=O)C1=C(Cl)C(Cl)=C(N)S1 | CN(C)C(=O)c1sc(N)c(Cl)c1Cl | false | CC(C)C(C)C1CC(C)C(C)C1C | c1ccsc1 | 239.127 | 56.7689 | 2.3389 | 3 | 1 | 21 | 46.33 |
OCC1=CS(=O)(=O)OCC=C1C=C | C=CC1=CCOS(=O)(=O)C=C1CO | false | CCC1CCCC(C)(C)CC1CC | O=S1(=O)C=CC=CCO1 | 202.231 | 48.3206 | 0.335 | 4 | 1 | 23 | 63.6 |
CC1C2CCC1S(=O)(=O)C(C2)C#N | CC1C2CCC1S(=O)(=O)C(C#N)C2 | false | CCC1CC2CCC(C2C)C1(C)C | O=S1(=O)CCC2CCC1C2 | 199.275 | 48.6138 | 1.11178 | 3 | 0 | 26 | 57.93 |
CN1OC2=C3CCOC3=NN2C1=S | Cn1oc2c3c(nn2c1=S)OCC3 | false | CC1CC2C3CCCC3CC2C1C | S=c1[nH]oc2c3c(nn12)OCC3 | 197.219 | 46.462 | 0.93019 | 6 | 0 | 20 | 44.6 |
NC1=C(Cl)C2=C(N1)NC1=C2ON=C1 | Nc1[nH]c2[nH]c3cnoc3c2c1Cl | false | CC1CC2CC3CCCC3C2C1C | c1cc2c([nH]1)[nH]c1cnoc12 | 196.597 | 49.6388 | 1.8728 | 3 | 3 | 18 | 83.63 |
C=C1CC2=C(C1=O)S(=O)(=O)C(=O)O2 | C=C1CC2=C(C1=O)S(=O)(=O)C(=O)O2 | true | CC1CC2CC(C)C(C)(C)C2C1C | C=C1CC2=C(C1=O)S(=O)(=O)C(=O)O2 | 200.171 | 41.1908 | 0.292 | 5 | 0 | 17 | 77.51 |
CC1(C)NN=CC2=C1SN=C2C#N | CC1(C)NN=Cc2c(C#N)nsc21 | false | CCC1CCC2C1CCCC2(C)C | C1=NNCc2sncc21 | 192.247 | 50.5847 | 1.18698 | 5 | 1 | 21 | 61.07 |
CC1CC(C)C2=C(O1)SC(O)=C2N | CC1CC(C)c2c(sc(O)c2N)O1 | false | CC1CC(C)C2C(C1)CC(C)C2C | c1cc2c(s1)OCCC2 | 199.275 | 53.5182 | 2.3104 | 4 | 2 | 26 | 55.48 |
CN1C=NC=C2C1C(=C)OS2(=O)=O | C=C1OS(=O)(=O)C2=CN=CN(C)C12 | false | CC1CCCC2C1C(C)CC2(C)C | C=C1OS(=O)(=O)C2=CN=CNC12 | 200.219 | 47.2708 | 0.0438 | 5 | 0 | 21 | 58.97 |
CNC(=S)N1C=C(C=O)C2CC12C | CNC(=S)N1C=C(C=O)C2CC21C | false | CCC(C)C1CC(CC)C2CC12C | C1=CC2CC2N1 | 196.275 | 54.1557 | 0.6677 | 2 | 1 | 25 | 32.34 |
CCNN=CC(=C)C1=CC(=O)NS1 | C=C(C=NNCC)c1cc(=O)[nH]s1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 197.263 | 56.1424 | 1.0449 | 4 | 2 | 24 | 57.25 |
O=C1NC(=CN=C1)C1COS1(=O)=O | O=c1cncc(C2COS2(=O)=O)[nH]1 | false | CC1CCCC(C2CCC2(C)C)C1 | O=c1cncc(C2COS2(=O)=O)[nH]1 | 202.191 | 42.4705 | -0.829 | 5 | 1 | 19 | 89.12 |
NC=C(CC1=C(SN=C1)C=C)C#N | C=Cc1sncc1CC(C#N)=CN | false | CCC(CC)CC1CCCC1CC | c1cnsc1 | 191.259 | 53.7924 | 1.69478 | 4 | 1 | 22 | 62.7 |
CCC(=NN(C)C(=S)NC=C)C#C | C#CC(CC)=NN(C)C(=S)NC=C | false | CCCC(C)C(C)CC(CC)CC | 195.291 | 60.2527 | 1.3354 | 2 | 1 | 26 | 27.63 |
|
N=C(C#N)N1CCS(=O)(=O)C=CC1 | N#CC(=N)N1CC=CS(=O)(=O)CC1 | false | CCC(C)C1CCCC(C)(C)CC1 | O=S1(=O)C=CCNCC1 | 199.235 | 47.8395 | -0.26865 | 4 | 1 | 22 | 85.02 |
CC1C(O)S(=O)(=O)N2C1COC2=N | CC1C2COC(=N)N2S(=O)(=O)C1O | false | CC1CCC2C(C)C(C)C(C)(C)C12 | N=C1OCC2CCS(=O)(=O)N12 | 206.223 | 43.3963 | -1.08013 | 5 | 2 | 23 | 90.69 |
ClC1=CN2N=CN=NC2=C1CC=C | C=CCc1c(Cl)cn2ncnnc12 | false | CCCC1C(C)CC2CCCCC21 | c1cc2nncnn2c1 | 194.625 | 49.693 | 1.5062 | 4 | 0 | 20 | 43.08 |
CC=C1OCCC(=N)NN1C(N)=S | CC=C1OCCC(=N)NN1C(N)=S | true | CCC1CCCC(C)CC1C(C)C | C=C1NNC(=N)CCO1 | 200.267 | 53.8128 | 0.29547 | 3 | 3 | 25 | 74.37 |
COC(CCC#C)=NNC(=S)NN | C#CCCC(=NNC(=S)NN)OC | false | CCCCC(CC)CCC(C)CC | 200.267 | 55.5678 | -0.3025 | 4 | 3 | 25 | 71.67 |
|
OC1=C(Cl)C(Cl)=CN1C1=CCCO1 | Oc1c(Cl)c(Cl)cn1C1=CCCO1 | false | CC1CC(C2CCCC2)C(C)C1C | C1=C(n2cccc2)OCC1 | 220.055 | 50.9588 | 2.7192 | 3 | 1 | 20 | 34.39 |
C=C1C(=O)NS(=O)(=O)C11NC1C#N | C=C1C(=O)NS(=O)(=O)C12NC2C#N | false | CCC1CC12C(C)C(C)CC2(C)C | C=C1C(=O)NS(=O)(=O)C12CN2 | 199.191 | 41.4702 | -1.80612 | 5 | 2 | 18 | 108.97 |
CCN(C)CCS(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)CCN(C)CC | false | CCC(C)CCC(C)(C)C(C)CC | 205.279 | 51.7976 | -0.6955 | 4 | 1 | 28 | 57.61 |
|
CN=CNC1=NSC2=C1C(O)CO2 | CN=CNc1nsc2c1C(O)CO2 | false | CCCCC1CCC2CCC(C)C12 | c1nsc2c1CCO2 | 199.235 | 50.6075 | 0.6389 | 5 | 2 | 22 | 66.74 |
OC12CCC3NC13S(=O)(=O)NN=C2 | O=S1(=O)NN=CC2(O)CCC3NC321 | false | CC1(C)CCCC2(C)CCC3CC312 | O=S1(=O)NN=CC2CCC3NC231 | 203.223 | 44.386 | -1.9018 | 5 | 3 | 22 | 100.7 |
C=C1C=CC2NC(C12)S(=O)(=O)C#N | C=C1C=CC2NC(S(=O)(=O)C#N)C12 | false | CCC(C)(C)C1CC2CCC(C)C21 | C=C1C=CC2NCC12 | 196.231 | 47.0145 | -0.07762 | 4 | 1 | 21 | 69.96 |
CC1(CCO1)C1=NSC(=N1)N1CC1 | CC1(c2nsc(N3CC3)n2)CCO1 | false | CC1(C2CCC(C3CC3)C2)CCC1 | C1CC(c2nsc(N3CC3)n2)O1 | 197.263 | 50.043 | 0.9936 | 5 | 0 | 24 | 38.02 |
CC1C2NC2C(C)=CC(O)S1(=O)=O | CC1=CC(O)S(=O)(=O)C(C)C2NC12 | false | CC1CC(C)C(C)(C)C(C)C2CC12 | O=S1(=O)CC=CC2NC2C1 | 203.263 | 48.8573 | -0.5916 | 4 | 2 | 26 | 76.31 |
CC1C(=N)NS(=O)(=O)C(O)C1=NO | CC1C(=N)NS(=O)(=O)C(O)C1=NO | true | CCC1C(C)C(C)CC(C)(C)C1C | N=C1CC(=N)NS(=O)(=O)C1 | 207.211 | 44.1745 | -1.31863 | 6 | 4 | 22 | 122.84 |
NCC1=C(O)N=C(S1)N1CCCC1 | NCc1sc(N2CCCC2)nc1O | false | CCC1CC(C2CCCC2)CC1C | c1csc(N2CCCC2)n1 | 199.279 | 53.1172 | 0.9076 | 5 | 2 | 26 | 62.38 |
OCC=C1C=CCS(=O)(=O)NC1=O | O=C1NS(=O)(=O)CC=CC1=CCO | false | CCCC1CCCC(C)(C)CC1C | C=C1C=CCS(=O)(=O)NC1=O | 203.219 | 46.2383 | -1.0791 | 4 | 2 | 22 | 83.47 |
CCC=C1C(C=C)C(=C)OS1(=O)=O | C=CC1C(=C)OS(=O)(=O)C1=CCC | false | CCCC1C(CC)C(C)CC1(C)C | C=C1CC(=C)S(=O)(=O)O1 | 200.259 | 51.2058 | 1.9562 | 3 | 0 | 25 | 43.37 |
CC1=CC(Cl)=C(C=CC#N)C=C1C | Cc1cc(Cl)c(C=CC#N)cc1C | false | CCCCC1CC(C)C(C)CC1C | c1ccccc1 | 191.661 | 55.573 | 3.49362 | 1 | 0 | 23 | 23.79 |
COC1=CSC2=C1CON(C)C2=N | COc1csc2c1CON(C)C2=N | false | CCC1CCC2C(C)C(C)CCC12 | N=C1NOCc2ccsc21 | 198.247 | 50.2517 | 1.45907 | 4 | 1 | 23 | 45.55 |
CN(C)N1C(=O)SC2=C1SC=C2C | Cc1csc2c1sc(=O)n2N(C)C | false | CC(C)C1C(C)CC2C(C)CCC21 | O=c1[nH]c2sccc2s1 | 214.315 | 58.764 | 1.63052 | 5 | 0 | 23 | 25.24 |
COC(N=N)=C1NC(=S)NC(C)=C1 | COC(N=N)=C1C=C(C)NC(=S)N1 | false | CCC(CC)C1CC(C)CC(C)C1 | C=C1C=CNC(=S)N1 | 198.251 | 51.8091 | 1.21437 | 4 | 3 | 23 | 69.5 |
CC1(ON(C=N)C=C1)C1=CC=CS1 | CC1(c2cccs2)C=CN(C=N)O1 | false | CCC1CCC(C)(C2CCCC2)C1 | C1=CC(c2cccs2)ON1 | 194.259 | 52.5187 | 2.33127 | 3 | 1 | 23 | 36.32 |
CN(NC1CC1)S(=O)(=O)N(C)C=N | CN(C=N)S(=O)(=O)N(C)NC1CC1 | false | CCC(C)C(C)(C)C(C)CC1CC1 | C1CC1 | 206.271 | 49.3872 | -0.63113 | 4 | 2 | 27 | 76.5 |
CC1(O)C(CN)C(N)C2=NSN=C12 | CC1(O)c2nsnc2C(N)C1CN | false | CCC1C(C)C2CCCC2C1(C)C | C1Cc2nsnc2C1 | 200.267 | 48.9526 | -0.6661 | 6 | 3 | 25 | 98.05 |
CC1OC1(C)C1=NSC(=N)N1C=O | CC1OC1(C)c1nsc(=N)n1C=O | false | CCC1C(C)CCC1C1(C)CC1C | N=c1[nH]c(C2CO2)ns1 | 199.235 | 46.0062 | 0.09627 | 6 | 1 | 22 | 71.27 |
CC1=C(Cl)C(=CN1NC=O)C1CO1 | Cc1c(Cl)c(C2CO2)cn1NC=O | false | CCCC1CC(C2CC2)C(C)C1C | c1cc(C2CO2)c[nH]1 | 200.625 | 48.2967 | 1.22112 | 3 | 1 | 22 | 46.56 |
COC=C1CNS(=O)(=O)C1CC=C | C=CCC1C(=COC)CNS1(=O)=O | false | CCCC1CCC(C)(C)C1CCC | C=C1CNS(=O)(=O)C1 | 203.263 | 50.6165 | 0.3944 | 3 | 1 | 26 | 55.4 |
O=C1CCC2CS(=O)(=O)C3C(N1)C23 | O=C1CCC2CS(=O)(=O)C3C(N1)C23 | true | CC1CCC2CC(C)(C)C3C(C1)C23 | O=C1CCC2CS(=O)(=O)C3C(N1)C23 | 201.247 | 45.7195 | -0.692 | 3 | 1 | 24 | 63.24 |
CC=CC(O)(CNS(C)(=O)=O)C=O | CC=CC(O)(C=O)CNS(C)(=O)=O | false | CCCC(C)(CC)CCC(C)(C)C | 207.251 | 48.6743 | -0.9583 | 4 | 2 | 26 | 83.47 |
|
CONC1=NOC2=C1N=CC=C2Cl | CONc1noc2c(Cl)ccnc12 | false | CCCC1CCC2C(C)CCCC12 | c1cnc2cnoc2c1 | 199.597 | 47.4457 | 1.8495 | 5 | 1 | 19 | 60.18 |
CC1(N)C(O)CON2N=CC(Cl)=C12 | CC1(N)c2c(Cl)cnn2OCC1O | false | CC1CCC2CCC(C)C(C)(C)C12 | c1cc2n(n1)OCCC2 | 203.629 | 46.2302 | -0.4865 | 5 | 2 | 23 | 73.3 |
CC1C2CC1C1=NSN=C1C2C#C | C#CC1c2nsnc2C2CC1C2C | false | CCC1C2CC(C2C)C2CCCC12 | C1c2nsnc2C2CC1C2 | 190.271 | 51.495 | 2.0081 | 3 | 0 | 23 | 25.78 |
CC1N(C(N)=S)C(C=C1C=O)=NO | CC1C(C=O)=CC(=NO)N1C(N)=S | false | CCC1CC(CC)C(C(C)C)C1C | N=C1C=CCN1 | 199.235 | 51.4549 | -0.1529 | 4 | 2 | 22 | 78.92 |
CCN1N=C(C#C)C2=C1SC(C)=N2 | C#Cc1nn(CC)c2sc(C)nc12 | false | CCC1CC(CC)C2CC(C)CC12 | c1nc2cn[nH]c2s1 | 191.259 | 53.751 | 1.80242 | 4 | 0 | 22 | 30.71 |
CC(=C)CC(C#N)N1SN=CC1=N | C=C(C)CC(C#N)n1sncc1=N | false | CCC(CC(C)C)C1CCCC1C | N=c1cns[nH]1 | 194.263 | 50.0397 | 1.45495 | 5 | 1 | 23 | 65.46 |
CS(=O)(=O)C1C2CCC(=C)C1C2O | C=C1CCC2C(O)C1C2S(C)(=O)=O | false | CC1CCC2C(C)C1C2C(C)(C)C | C=C1CCC2CC1C2 | 202.275 | 49.9926 | 0.3565 | 3 | 1 | 27 | 54.37 |
CN1C=C(Cl)C(C(O)C=NN)=C1O | Cn1cc(Cl)c(C(O)C=NN)c1O | false | CCCC(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 203.629 | 49.727 | 0.362 | 5 | 3 | 23 | 83.77 |
CC1=C2CC3CC=CC3CC2=NS1 | Cc1snc2c1CC1CC=CC1C2 | false | CC1CCC2CC3CCCC3CC12 | C1=CC2Cc3nscc3CC2C1 | 191.299 | 54.996 | 2.74242 | 2 | 0 | 26 | 12.89 |
NC1C=CC(C=C1)C1=CC(Cl)=CO1 | NC1C=CC(c2cc(Cl)co2)C=C1 | false | CC1CCC(C2CCC(C)C2)CC1 | C1=CC(c2ccco2)C=CC1 | 195.649 | 52.7144 | 2.4699 | 2 | 1 | 23 | 39.16 |
CC=C1CC(=NN=C)N(C)S1(=O)=O | C=NN=C1CC(=CC)S(=O)(=O)N1C | false | CCCC1CC(CC)C(C)(C)C1C | C=C1CC(=N)NS1(=O)=O | 201.251 | 52.0408 | 0.5696 | 4 | 0 | 24 | 62.1 |
CC#CC1=CC2=C(S1)C(=C)CC2N | C=C1CC(N)c2cc(C#CC)sc21 | false | CCCC1CC2C(C)CC(C)C2C1 | C=C1CCc2ccsc21 | 189.283 | 57.4504 | 2.5362 | 2 | 1 | 24 | 26.02 |
CC(C=O)C1C(C)(CS1(=O)=O)C=O | CC(C=O)C1C(C)(C=O)CS1(=O)=O | false | CCC(C)C1C(C)(C)CC1(C)CC | O=S1(=O)CCC1 | 204.247 | 46.9738 | -0.1764 | 4 | 0 | 25 | 68.28 |
CCS(=O)(=O)C(=CC)C(=O)NN=C | C=NNC(=O)C(=CC)S(=O)(=O)CC | false | CCCC(C)C(CC)C(C)(C)CC | 204.251 | 50.9095 | 0.0567 | 4 | 1 | 25 | 75.6 |
|
CC1C2N1S(=O)(=O)OC2(C)CC=C | C=CCC1(C)OS(=O)(=O)N2C(C)C21 | false | CCCC1(C)CC(C)(C)C2C(C)C21 | O=S1(=O)OCC2CN21 | 203.263 | 48.3128 | 0.6689 | 3 | 0 | 26 | 46.38 |
NS(=O)(=O)C1C23CC=CC12CCO3 | NS(=O)(=O)C1C23C=CCC12OCC3 | false | CC(C)(C)C1C23CCCC12CCC3 | C1=CC23CCOC2(C1)C3 | 201.247 | 46.3852 | -0.2375 | 3 | 1 | 24 | 69.39 |
CNC1C(CNC1S(C)(=O)=O)C#C | C#CC1CNC(S(C)(=O)=O)C1NC | false | CCC1CCC(C(C)(C)C)C1CC | C1CCNC1 | 202.279 | 51.8052 | -1.2023 | 4 | 2 | 27 | 58.2 |
CCCNC1=C(O)N(C)C(O)=C1Cl | CCCNc1c(Cl)c(O)n(C)c1O | false | CCCCC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 204.657 | 52.5333 | 1.9116 | 4 | 3 | 26 | 57.42 |
CNC12CC3C(CC1)OC3S2(=O)=O | CNC12CCC3OC(C3C1)S2(=O)=O | false | CCC12CCC3CC(C3C1)C2(C)C | O=S1(=O)C2CCC3OC1C3C2 | 203.263 | 46.7125 | -0.1445 | 4 | 1 | 26 | 55.4 |
NC=CS(=O)(=O)C(NC(N)=S)C#C | C#CC(NC(N)=S)S(=O)(=O)C=CN | false | CCCC(C)(C)C(CC)CC(C)C | 219.291 | 54.7893 | -1.3764 | 4 | 3 | 22 | 98.21 |
|
COCC(=CC)N1SC(=O)NC1=N | CC=C(COC)n1sc(=O)[nH]c1=N | false | CCCC(CC)C1CC(C)CC1C | N=c1[nH]sc(=O)[nH]1 | 201.251 | 50.6074 | 0.22457 | 5 | 2 | 24 | 70.87 |
CCC1CS(=O)(=O)NC(C)=CC1=O | CCC1CS(=O)(=O)NC(C)=CC1=O | true | CCC1CC(C)(C)CC(C)CC1C | O=C1C=CNS(=O)(=O)CC1 | 203.263 | 49.4675 | 0.4185 | 3 | 1 | 26 | 63.24 |
ClC1=CC(=CN=C1CC#C)N1CC1 | C#CCc1ncc(N2CC2)cc1Cl | false | CCCC1CCC(C2CC2)CC1C | c1cncc(N2CC2)c1 | 192.649 | 53.997 | 1.7307 | 2 | 0 | 22 | 15.9 |
CCC1NS(=O)(=O)C2(N)C=COC12 | CCC1NS(=O)(=O)C2(N)C=COC12 | true | CCC1CC(C)(C)C2(C)CCCC12 | O=S1(=O)NCC2OC=CC21 | 204.251 | 47.0659 | -0.7345 | 4 | 2 | 25 | 81.42 |
CC(C1CC(C)N1C)N(O)C(N)=S | CC(C1CC(C)N1C)N(O)C(N)=S | true | CC(C)C(C)C(C)C1CC(C)C1C | C1CNC1 | 203.311 | 55.5029 | 0.4023 | 3 | 2 | 30 | 52.73 |
C1C2CC3=C(C=CS3)C3OC3CN12 | c1cc2c(s1)CC1CN1CC1OC21 | false | C1CC2CC3CC3CC3CC3C2C1 | c1cc2c(s1)CC1CN1CC1OC21 | 193.271 | 50.998 | 1.4283 | 3 | 0 | 24 | 15.54 |
C=CN1CC=CC(CC#N)NC1=S | C=CN1CC=CC(CC#N)NC1=S | true | CCCC1CCCC(CC)C(C)C1 | S=C1NCC=CCN1 | 193.275 | 55.7947 | 1.15848 | 2 | 1 | 24 | 39.06 |
NC1CC1N1OCOC=CNC1=S | NC1CC1N1OCOC=CNC1=S | true | CC1CCCCCCC1C1CC1C | S=C1NC=COCON1C1CC1 | 201.251 | 50.1301 | -0.347 | 4 | 2 | 24 | 59.75 |
CC1CCON=C2SNC(=N1)N2C | CC1CCON=C2SNC(=N1)N2C | true | CC1CCCCC2CCC(C1)C2C | C1CN=C2NSC(=NOC1)N2 | 200.267 | 53.3907 | 0.6054 | 6 | 1 | 25 | 49.22 |
CON=C1NC(=S)NC=NC2CC12 | CON=C1NC(=S)NC=NC2CC12 | true | CCCC1CC(C)CCCC2CC12 | N=C1NC(=S)NC=NC2CC12 | 198.251 | 53.7004 | -0.1592 | 4 | 2 | 23 | 58.01 |
CC1OC(C)(C)C1S(=O)(=O)C(N)=O | CC1OC(C)(C)C1S(=O)(=O)C(N)=O | true | CC1CC(C)(C)C1C(C)(C)C(C)C | C1COC1 | 207.251 | 46.9172 | 0.0458 | 4 | 1 | 26 | 86.46 |
CNC1=C(C=CCN1C(N)=S)C#N | CNC1=C(C#N)C=CCN1C(N)=S | false | CCC1CCCC(C(C)C)C1CC | C1=CCNC=C1 | 194.263 | 54.3301 | 0.05638 | 3 | 2 | 23 | 65.08 |
CS(=O)(=O)NCC(CCC=O)=NO | CS(=O)(=O)NCC(CCC=O)=NO | true | CCCCC(CC)CCC(C)(C)C | 208.239 | 47.366 | -0.6551 | 5 | 2 | 25 | 95.83 |
|
CN1CC(O)C(=C)C2=C1SC(N)=C2 | C=C1c2cc(N)sc2N(C)CC1O | false | CC1CC2C(C)CC(C)C(C)C2C1 | C=C1CCNc2sccc21 | 196.275 | 57.0422 | 1.1542 | 4 | 2 | 25 | 49.49 |
CNC1C(CCS1(=O)=O)C(=C)CO | C=C(CO)C1CCS(=O)(=O)C1NC | false | CCC(C)C1CCC(C)(C)C1CC | O=S1(=O)CCCC1 | 205.279 | 50.9673 | -0.4849 | 4 | 2 | 28 | 66.4 |
CCC1(C)C=CCCNC(=S)N1O | CCC1(C)C=CCCNC(=S)N1O | true | CCC1(C)CCCCCC(C)C1C | S=C1NCC=CCCN1 | 200.307 | 56.6792 | 1.6807 | 2 | 2 | 29 | 35.5 |
CCN1OC=NNC(=O)CS1(=O)=O | CCN1OC=NNC(=O)CS1(=O)=O | true | CCC1CCCCC(C)CC1(C)C | O=C1CS(=O)(=O)NOC=NN1 | 207.211 | 43.8865 | -1.3572 | 5 | 1 | 22 | 88.07 |
NC(C#C)C1=CC2=C(SN=N2)C1O | C#CC(N)C1=Cc2nnsc2C1O | false | CCC(C)C1CC2CCCC2C1C | C1=Cc2nnsc2C1 | 193.231 | 49.6542 | -0.071 | 5 | 2 | 20 | 72.03 |
COC(N=C1NSC=N1)=C(C)C#N | COC(N=c1ncs[nH]1)=C(C)C#N | false | CCC(C)C(CC)CC1CCCC1 | N=c1ncs[nH]1 | 196.235 | 47.3497 | 0.77338 | 5 | 1 | 21 | 74.06 |
CCC1=NSN=C1OC(=CC)C#C | C#CC(=CC)Oc1nsnc1CC | false | CCC(CC)CC1CCCC1CC | c1cnsn1 | 194.259 | 52.505 | 2.0163 | 4 | 0 | 23 | 35.01 |
O1C=NC2=C(N=CS2)C2=CN=CN12 | C1=Nc2scnc2-c2cncn2O1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Nc2scnc2-c2cncn2O1 | 192.203 | 48.067 | 1.1086 | 6 | 0 | 17 | 52.3 |
CC12OC1C1=C(N)SN=C1N1CC21 | CC12OC1c1c(nsc1N)N1CC12 | false | CC1CCC2C3CC3C3(C)CC3C12 | c1snc2c1C1OC1C1CN21 | 195.247 | 49.8914 | 0.7575 | 5 | 1 | 22 | 54.45 |
C=C1NC(=S)N(C1=C)C1=NSC=N1 | C=c1[nH]c(=S)n(-c2ncsn2)c1=C | false | CC1CC(C)C(C2CCCC2)C1C | C=c1[nH]c(=S)n(-c2ncsn2)c1=C | 210.287 | 54.7147 | 0.20699 | 5 | 1 | 19 | 46.5 |
CN1C(=O)CC2=C1N=C(CC#C)S2 | C#CCc1nc2c(s1)CC(=O)N2C | false | CCCC1CC2CC(C)C(C)C2C1 | O=C1Cc2scnc2N1 | 192.243 | 51.765 | 0.8377 | 3 | 0 | 21 | 33.2 |
CC1=C(C(CO)C=NN1)S(N)(=O)=O | CC1=C(S(N)(=O)=O)C(CO)C=NN1 | false | CCC1CCCC(C)C1C(C)(C)C | C1=CNN=CC1 | 205.239 | 48.0107 | -1.2961 | 5 | 3 | 24 | 104.78 |
N=CNC(=S)NCC1C2OC=CC12 | N=CNC(=S)NCC1C2C=COC21 | false | CCCC(C)CCC1C2CCCC21 | C1=CC2CC2O1 | 197.263 | 53.5131 | 0.21607 | 3 | 3 | 24 | 57.14 |
CC=CN1C(C=C)C=NOS1(=O)=O | C=CC1C=NOS(=O)(=O)N1C=CC | false | CCCC1C(CC)CCCC1(C)C | O=S1(=O)NCC=NO1 | 202.235 | 49.1348 | 0.6374 | 4 | 0 | 23 | 58.97 |
CC(=C)N(C=O)C1=NCCS1(=O)=O | C=C(C)N(C=O)C1=NCCS1(=O)=O | false | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)C=NCC1 | 202.235 | 48.8058 | -0.2372 | 4 | 0 | 23 | 66.81 |
COC1CCOC2=C(OC1)SC=N2 | COC1CCOc2ncsc2OC1 | false | CCC1CCCC2CCCC2CC1 | c1nc2c(s1)OCCCCO2 | 201.247 | 48.518 | 1.3194 | 5 | 0 | 24 | 40.58 |
CCNCCNN(C)S(=O)(=O)CN | CCNCCNN(C)S(=O)(=O)CN | true | CCCCCCC(C)C(C)(C)CC | 210.303 | 52.2836 | -1.7217 | 5 | 3 | 31 | 87.46 |
|
C=CC1CNNS(=O)(=O)NC(=C)C1 | C=CC1CNNS(=O)(=O)NC(=C)C1 | true | CCC1CCCC(C)(C)CC(C)C1 | C=C1CCCNNS(=O)(=O)N1 | 203.267 | 50.6379 | -0.3654 | 3 | 3 | 26 | 70.23 |
COC1=C(ON=C1)C1=NSC(O)=C1 | COc1cnoc1-c1cc(O)sn1 | false | CCC1CCCC1C1CCC(C)C1 | c1cc(-c2ccsn2)on1 | 198.203 | 45.8278 | 1.5123 | 6 | 1 | 19 | 68.38 |
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