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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=COC(=C)CN1N=CSC1=N
|
C=C(Cn1ncsc1=N)OC=CC
| false |
CCCCC(C)CC1CCCC1C
|
N=c1[nH]ncs1
| 197.263 | 50.9977 | 1.48797 | 5 | 1 | 24 | 50.9 |
N=CN1SC(=O)C2=C1C(=O)C1CC21
|
N=Cn1sc(=O)c2c1C(=O)C1CC21
| false |
CCC1CC(C)C2C3CC3C(C)C12
|
O=C1c2[nH]sc(=O)c2C2CC12
| 194.215 | 47.9392 | 0.66477 | 5 | 1 | 19 | 62.92 |
CC12C3NCC1(O)S(=O)(=O)C(=C)C23
|
C=C1C2C3NCC(O)(C32C)S1(=O)=O
| false |
CC1C2C3CCC(C)(C1(C)C)C32C
|
C=C1C2C3NCC(C32)S1(=O)=O
| 201.247 | 46.3973 | -0.775 | 4 | 2 | 24 | 66.4 |
CNC1CC1OCC1=C(O)C=NS1
|
CNC1CC1OCc1sncc1O
| false |
CCC1CC1CCC1CCCC1C
|
c1cc(COC2CC2)sn1
| 200.263 | 49.8205 | 0.7256 | 5 | 2 | 25 | 54.38 |
CC1C2(O)C(CN3CC23C)S1(=O)=O
|
CC1C2(O)C(CN3CC32C)S1(=O)=O
| false |
CC1C(C)(C)C2CC3CC3(C)C12C
|
O=S1(=O)CC2C3CN3CC21
| 203.263 | 47.0976 | -1.0091 | 4 | 1 | 26 | 57.38 |
CC1=C(N)C2=C(S1)C1(C)CC2(O)C1
|
Cc1sc2c(c1N)C1(O)CC2(C)C1
| false |
CC1CC2C(C1C)C1(C)CC2(C)C1
|
c1cc2c(s1)C1CC2C1
| 195.287 | 53.9512 | 1.89142 | 3 | 2 | 26 | 46.25 |
CC1OC2(C#N)C(NS2(=O)=O)C=C1
|
CC1C=CC2NS(=O)(=O)C2(C#N)O1
| false |
CCC12CC(C)CCC1CC2(C)C
|
O=S1(=O)NC2C=CCOC21
| 200.219 | 43.8745 | -0.51722 | 4 | 1 | 21 | 79.19 |
NS(=O)(=O)C1NCC1N(C=O)C=O
|
NS(=O)(=O)C1NCC1N(C=O)C=O
| true |
CCC(CC)C1CCC1C(C)(C)C
|
C1CNC1
| 207.211 | 42.6529 | -2.8124 | 5 | 2 | 22 | 109.57 |
CC=C(C1C(O)CC1O)S(O)(=O)=O
|
CC=C(C1C(O)CC1O)S(=O)(=O)O
| false |
CCC(C1C(C)CC1C)C(C)(C)C
|
C1CCC1
| 208.235 | 45.4262 | -0.4803 | 4 | 3 | 25 | 94.83 |
N#CC1CNCC(N1)C1=NSC=N1
|
N#CC1CNCC(c2ncsn2)N1
| false |
CCC1CCCC(C2CCCC2)C1
|
c1nc(C2CNCCN2)ns1
| 195.251 | 48.0564 | -0.33582 | 6 | 2 | 22 | 73.63 |
CNS(=O)(=O)C(=C)C=CN(N)C=O
|
C=C(C=CN(N)C=O)S(=O)(=O)NC
| false |
CCC(C)CCC(C)C(C)(C)CC
| 205.239 | 48.3499 | -1.1049 | 4 | 2 | 24 | 92.5 |
|
CC1N2SC(=O)C=C2C2CC2C1=O
|
CC1C(=O)C2CC2c2cc(=O)sn21
| false |
CC1CC2C(C)C(C)C3CC3C2C1
|
O=C1Cn2sc(=O)cc2C2CC12
| 195.243 | 49.145 | 1.157 | 4 | 0 | 22 | 39.07 |
CC1=CC2=NC(=O)SN2C=NNC1
|
CC1=Cc2nc(=O)sn2C=NNC1
| false |
CC1CCCCC2CC(C)CC2C1
|
O=c1nc2n(s1)C=NNCC=C2
| 196.235 | 51.9177 | 0.1027 | 6 | 1 | 21 | 59.28 |
OC1=C2CC=CCC=CC(N1)=C2Cl
|
Oc1[nH]c2c(Cl)c1CC=CCC=C2
| false |
CC1CC2CCCCCCC1C2C
|
C1=CCc2c[nH]c(c2)C=CC1
| 195.649 | 53.9625 | 2.8893 | 1 | 2 | 23 | 36.02 |
CC(=O)C1C2CN1CS(=O)(=O)N2O
|
CC(=O)C1C2CN1CS(=O)(=O)N2O
| true |
CC(C)C1C2CC1C(C)C(C)(C)C2
|
O=S1(=O)CN2CC(C2)N1
| 206.223 | 42.3753 | -1.3797 | 5 | 1 | 23 | 77.92 |
CC1=NNC2CS(=O)(=O)C2C=NO1
|
CC1=NNC2CS(=O)(=O)C2C=NO1
| true |
CC1CCCC2C(CC1)CC2(C)C
|
O=S1(=O)CC2NN=CON=CC21
| 203.223 | 47.1845 | -0.909 | 6 | 1 | 22 | 80.12 |
CC12OCC(C1NC1CC1)S2(=O)=O
|
CC12OCC(C1NC1CC1)S2(=O)=O
| true |
CC1(C)C2CCC1(C)C2CC1CC1
|
O=S1(=O)C2COC1C2NC1CC1
| 203.263 | 47.0105 | -0.3496 | 4 | 1 | 26 | 55.4 |
NC(=O)C(N)(C=C)C1=CSC=C1Cl
|
C=CC(N)(C(N)=O)c1cscc1Cl
| false |
CCC(C)(C(C)C)C1CCCC1C
|
c1ccsc1
| 216.693 | 54.5858 | 1.2268 | 3 | 2 | 22 | 69.11 |
CC1=CN(N=C1)C1=C(C)C(C)=NS1
|
Cc1cnn(-c2snc(C)c2C)c1
| false |
CC1CCC(C2CCC(C)C2C)C1
|
c1cnn(-c2ccns2)c1
| 193.275 | 53.447 | 2.25406 | 4 | 0 | 24 | 30.71 |
CN1SN=C(C(CO)C2CO2)C1=N
|
Cn1snc(C(CO)C2CO2)c1=N
| false |
CCC(C1CC1)C1CCC(C)C1C
|
N=c1[nH]snc1CC1CO1
| 201.251 | 46.5065 | -0.56423 | 6 | 2 | 24 | 74.43 |
CC1=C2N=C(N)CC2COS1(=O)=O
|
CC1=C2N=C(N)CC2COS1(=O)=O
| true |
CC1CC2CCC(C)(C)C(C)C2C1
|
O=S1(=O)C=C2N=CCC2CO1
| 202.235 | 47.3012 | -0.045 | 5 | 1 | 23 | 81.75 |
CN1C(=S)NC=COC(=C)S1(=O)=O
|
C=C1OC=CNC(=S)N(C)S1(=O)=O
| false |
CC1CCCCC(C)C(C)(C)C1C
|
C=C1OC=CNC(=S)NS1(=O)=O
| 220.275 | 51.7815 | 0.0951 | 4 | 1 | 21 | 58.64 |
NC(=N)C1=C(CC2=NSN=C12)C=O
|
N=C(N)C1=C(C=O)Cc2nsnc21
| false |
CCC1CC2CCCC2C1C(C)C
|
C1=Cc2nsnc2C1
| 194.219 | 48.5111 | -0.01733 | 5 | 2 | 19 | 92.72 |
CC1=C(N)C2=C(S1)C=C(CO)N2N
|
Cc1sc2cc(CO)n(N)c2c1N
| false |
CCC1CC2CC(C)C(C)C2C1C
|
c1cc2sccc2[nH]1
| 197.263 | 55.0376 | 0.79952 | 5 | 3 | 24 | 77.2 |
CNC1=C2C(=CN1)N=C(C)S2(=O)=O
|
CNc1[nH]cc2c1S(=O)(=O)C(C)=N2
| false |
CCC1CCC2CC(C)C(C)(C)C12
|
O=S1(=O)C=Nc2c[nH]cc21
| 199.235 | 50.2942 | 0.8936 | 4 | 2 | 22 | 74.32 |
CNC1=NC(C=O)C2=C(N1)SC=C2
|
CNC1=NC(C=O)c2ccsc2N1
| false |
CCC1CC(CC)C2CCCC2C1
|
C1=NCc2ccsc2N1
| 195.247 | 53.2414 | 0.989 | 5 | 2 | 22 | 53.49 |
CC(=N)N1CS(=O)(=O)NCC1C#C
|
C#CC1CNS(=O)(=O)CN1C(C)=N
| false |
CCC1CCC(C)(C)CC1C(C)C
|
O=S1(=O)CNCCN1
| 201.251 | 49.6502 | -0.82213 | 3 | 2 | 24 | 73.26 |
CC1CC1C1CCN=C(N)S1(=O)=O
|
CC1CC1C1CCN=C(N)S1(=O)=O
| true |
CC1CC1C1CCCC(C)C1(C)C
|
O=S1(=O)C=NCCC1C1CC1
| 202.279 | 51.0852 | 0.1442 | 4 | 1 | 27 | 72.52 |
CC1=C(SN=C1NN)C1CCCC1
|
Cc1c(NN)nsc1C1CCCC1
| false |
CCC1CCC(C2CCCC2)C1C
|
c1cc(C2CCCC2)sn1
| 197.307 | 55.8701 | 2.39472 | 4 | 2 | 28 | 50.94 |
NCC1C(N)C(=C)C=C1S(N)(=O)=O
|
C=C1C=C(S(N)(=O)=O)C(CN)C1N
| false |
CCC1C(C)C(C)CC1C(C)(C)C
|
C=C1C=CCC1
| 203.267 | 50.85 | -1.3692 | 4 | 3 | 26 | 112.2 |
CC1CC=COS(=O)(=O)CN=C1N
|
CC1CC=COS(=O)(=O)CN=C1N
| true |
CC1CCCCC(C)(C)CCC1C
|
O=S1(=O)CN=CCCC=CO1
| 204.251 | 49.4152 | 0.201 | 5 | 1 | 25 | 81.75 |
NC(=N)S(=O)(=O)C1C2CNCC1N2
|
N=C(N)S(=O)(=O)C1C2CNCC1N2
| false |
CC(C)C(C)(C)C1C2CCCC1C2
|
C1NCC2CC1N2
| 204.255 | 48.2033 | -2.39313 | 5 | 4 | 25 | 108.07 |
CCC1CS(=O)(=O)C2(O1)C(C)C2C
|
CCC1CS(=O)(=O)C2(O1)C(C)C2C
| true |
CCC1CC(C)(C)C2(C1)C(C)C2C
|
O=S1(=O)CCOC12CC2
| 204.291 | 50.0098 | 1.1921 | 3 | 0 | 29 | 43.37 |
CON(C)C(=S)NCCNC(C)C
|
CON(C)C(=S)NCCNC(C)C
| true |
CCC(C)C(C)CCCCC(C)C
| 205.327 | 58.5114 | 0.3521 | 3 | 2 | 32 | 36.53 |
|
CC1(C)C2C=CC(=C)S(=O)(=O)C12C
|
C=C1C=CC2C(C)(C)C2(C)S1(=O)=O
| false |
CC1CCC2C(C)(C)C2(C)C1(C)C
|
C=C1C=CC2CC2S1(=O)=O
| 198.287 | 52.8758 | 1.8994 | 2 | 0 | 27 | 34.14 |
OC1=C2C3NC3CC3CC3C2=NS1
|
Oc1snc2c1C1NC1CC1CC21
| false |
CC1CCC2C3CC3CC3CC3C12
|
c1snc2c1C1NC1CC1CC21
| 194.259 | 48.9085 | 1.3688 | 4 | 2 | 23 | 55.06 |
NC1C2CNC(=N)C12C1=CSC=C1
|
N=C1NCC2C(N)C12c1ccsc1
| false |
CC1CCC2C(C)C12C1CCCC1
|
N=C1NCC2CC12c1ccsc1
| 193.275 | 53.1918 | 0.52347 | 3 | 3 | 24 | 61.9 |
CC1CCC1C12CC1S(=O)(=O)CN2
|
CC1CCC1C12CC1S(=O)(=O)CN2
| true |
CC1CCC1C12CCC(C)(C)C1C2
|
O=S1(=O)CNC2(C3CCC3)CC21
| 201.291 | 49.9465 | 0.5191 | 3 | 1 | 28 | 46.17 |
C1NC2=NC1C1=NC(=CS1)C=CN2
|
C1=Cc2csc(n2)C2CNC(=N2)N1
| false |
C1CC2CCC(C2)C2CCC(C1)C2
|
C1=Cc2csc(n2)C2CNC(=N2)N1
| 192.247 | 52.4624 | 0.7173 | 5 | 2 | 21 | 49.31 |
CC1CCC(O)C(=C)C2=C1SC=C2
|
C=C1c2ccsc2C(C)CCC1O
| false |
CC1CCC(C)C2CCCC2C1C
|
C=C1CCCCc2sccc21
| 194.299 | 57.0088 | 3.0195 | 2 | 1 | 27 | 20.23 |
CC1=CC(COS1(=O)=O)C=CCN
|
CC1=CC(C=CCN)COS1(=O)=O
| false |
CCCCC1CCC(C)(C)C(C)C1
|
O=S1(=O)C=CCCO1
| 203.263 | 50.3132 | 0.3813 | 4 | 1 | 26 | 69.39 |
O=S(=O)(C1CO1)C(C#C)(C#C)C#N
|
C#CC(C#C)(C#N)S(=O)(=O)C1CO1
| false |
CCC(CC)(CC)C(C)(C)C1CC1
|
C1CO1
| 195.199 | 44.6698 | -0.71372 | 4 | 0 | 18 | 70.46 |
CC(C)OC1=NC(C(N)=N)=C(N)S1
|
CC(C)Oc1nc(C(=N)N)c(N)s1
| false |
CC(C)CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 200.267 | 53.3065 | 0.79657 | 5 | 3 | 25 | 98.01 |
C=C1OCCS(=O)(=O)C2CON=C12
|
C=C1OCCS(=O)(=O)C2CON=C12
| true |
CC1CCCC(C)(C)C2CCCC12
|
C=C1OCCS(=O)(=O)C2CON=C12
| 203.219 | 46.0538 | -0.3001 | 5 | 0 | 22 | 64.96 |
CC1(O)CC=CCOC2=CC=C1S2
|
CC1(O)CC=CCOc2ccc1s2
| false |
CC1(C)CCCCCC2CCC1C2
|
C1=CCOc2ccc(s2)CC1
| 196.271 | 53.1418 | 2.2943 | 3 | 1 | 25 | 29.46 |
NC1=CC=C(S1)C1C2CNC1C=C2
|
Nc1ccc(C2C3C=CC2NC3)s1
| false |
CC1CCC(C2C3CCC2CC3)C1
|
C1=CC2NCC1C2c1cccs1
| 192.287 | 55.8931 | 1.5717 | 3 | 2 | 25 | 38.05 |
CC=C1CNS(=O)(=O)ON=CN1O
|
CC=C1CNS(=O)(=O)ON=CN1O
| true |
CCC1CCC(C)(C)CCCC1C
|
C=C1CNS(=O)(=O)ON=CN1
| 207.211 | 43.882 | -0.6107 | 6 | 2 | 22 | 91.23 |
COC1=NSN2C=CCCON=C12
|
COC1=NSN2C=CCCON=C12
| true |
CCC1CCC2CCCCCCC12
|
C1=CN2SN=CC2=NOCC1
| 199.235 | 51.018 | 1.1576 | 6 | 0 | 22 | 46.42 |
CC(N1C=NSC1=N)C1(C)CC1C
|
CC1CC1(C)C(C)n1cnsc1=N
| false |
CC1CCCC1C(C)C1(C)CC1C
|
N=c1sncn1CC1CC1
| 197.307 | 52.5577 | 2.03117 | 4 | 1 | 28 | 41.67 |
CNC(=CS(=O)(=O)NC(N)=S)C#C
|
C#CC(=CS(=O)(=O)NC(N)=S)NC
| false |
CCC(CC)CC(C)(C)CC(C)C
| 219.291 | 54.8166 | -1.1566 | 4 | 3 | 22 | 84.22 |
|
CN1C=C(Cl)C(=N)C(O)=C(O)C1=O
|
Cn1cc(Cl)c(=N)c(O)c(O)c1=O
| false |
CC1CC(C)C(C)C(C)C(C)C1C
|
N=c1cc[nH]c(=O)cc1
| 202.597 | 45.8773 | -0.07063 | 5 | 3 | 20 | 86.31 |
ON=CCNN1C=NC2=CSC=C12
|
ON=CCNn1cnc2cscc21
| false |
CCCCCC1CCC2CCCC12
|
c1nc2cscc2[nH]1
| 196.235 | 52.1162 | 1.1013 | 6 | 2 | 21 | 62.44 |
NC1=CS(=O)(=O)C2=CNCCC2=C1
|
NC1=CS(=O)(=O)C2=CNCCC2=C1
| true |
CC1CC2CCCCC2C(C)(C)C1
|
O=S1(=O)C=CC=C2CCNC=C21
| 198.247 | 49.9759 | -0.024 | 4 | 2 | 23 | 72.19 |
CC1=CN2C(CCS2(=O)=O)CC1O
|
CC1=CN2C(CCS2(=O)=O)CC1O
| true |
CC1CC2CCC(C)(C)C2CC1C
|
O=S1(=O)CCC2CCC=CN21
| 203.263 | 48.4116 | 0.0589 | 3 | 1 | 26 | 57.61 |
ONC(=S)N(CC=CC=C)NC=O
|
C=CC=CCN(NC=O)C(=S)NO
| false |
CCCCCC(CCC)C(C)CC
| 201.251 | 52.7629 | -0.0447 | 3 | 3 | 24 | 64.6 |
|
CC(O)CN1CCC2=CSN=C2N1
|
CC(O)CN1CCc2csnc2N1
| false |
CC(C)CC1CCC2CCCC2C1
|
c1snc2c1CCNN2
| 199.279 | 52.6945 | 0.7089 | 5 | 2 | 26 | 48.39 |
NN=CCC(CO)OC1=NC=CS1
|
NN=CCC(CO)Oc1nccs1
| false |
CCCCC(CC)CC1CCCC1
|
c1cscn1
| 201.251 | 50.9122 | 0.2174 | 6 | 2 | 24 | 80.73 |
OC1=CC2=NNCC(=CC#C)N2S1
|
C#CC=C1CNN=C2C=C(O)SN12
| false |
CCCC1CCCC2CC(C)CC12
|
C=C1CNN=C2C=CSN12
| 193.231 | 52.4955 | 0.7834 | 5 | 2 | 20 | 47.86 |
NCC(=O)N1C2CC(C2)NNC1=S
|
NCC(=O)N1C(=S)NNC2CC1C2
| false |
CCC(C)C1C(C)CCC2CC1C2
|
S=C1NNC2CC(C2)N1
| 200.267 | 51.5798 | -1.3026 | 4 | 3 | 25 | 70.39 |
CC1=CC(COC=CC=NO)=NS1
|
Cc1cc(COC=CC=NO)ns1
| false |
CCCCCCCC1CCC(C)C1
|
c1cnsc1
| 198.247 | 51.0585 | 1.94182 | 5 | 1 | 23 | 54.71 |
NC1CN(CCNCC1=C)C(N)=S
|
C=C1CNCCN(C(N)=S)CC1N
| false |
CC(C)C1CCCCC(C)C(C)C1
|
C=C1CCNCCNC1
| 200.311 | 58.3435 | -0.9813 | 3 | 3 | 29 | 67.31 |
O=CC1CCC23C=CS(=O)(=O)C2C13
|
O=CC1CCC23C=CS(=O)(=O)C2C13
| true |
CCC1CCC23CCC(C)(C)C2C13
|
O=S1(=O)C=CC23CCCC2C31
| 198.243 | 46.5588 | 0.5222 | 3 | 0 | 23 | 51.21 |
NCC1=COC2CC1C1=C2N=CS1
|
NCC1=COC2CC1c1scnc12
| false |
CCC1CCC2CC1C1CCCC21
|
C1=CC2CC(O1)c1ncsc12
| 194.259 | 50.4354 | 1.5443 | 4 | 1 | 23 | 48.14 |
CC1(C)CN(N)C(=S)NC11COC1
|
CC1(C)CN(N)C(=S)NC12COC2
| false |
CC1CC(C)(C)C2(CCC2)CC1C
|
S=C1NCCC2(COC2)N1
| 201.295 | 53.9581 | -0.1546 | 3 | 2 | 28 | 50.52 |
CNC(=CS(=O)(=O)N(C)C)N1CC1
|
CNC(=CS(=O)(=O)N(C)C)N1CC1
| true |
CCC(CC(C)(C)C(C)C)C1CC1
|
C1CN1
| 205.283 | 51.3225 | -0.7883 | 4 | 1 | 28 | 52.42 |
CC1=C2CNC(=O)CNC2=C(N)S1
|
Cc1sc(N)c2c1CNC(=O)CN2
| false |
CC1CCC2C(C)CC(C)C2CC1
|
O=C1CNc2cscc2CN1
| 197.263 | 53.8048 | 0.68042 | 4 | 3 | 24 | 67.15 |
C1CC11C=COC1OC1=CN=NS1
|
C1=CC2(CC2)C(Oc2cnns2)O1
| false |
C1CCC(CC2CCCC23CC3)C1
|
C1=CC2(CC2)C(Oc2cnns2)O1
| 196.231 | 46.217 | 1.5671 | 5 | 0 | 21 | 44.24 |
CNC1C2(C=O)C(O)C2CS1(=O)=O
|
CNC1C2(C=O)C(O)C2CS1(=O)=O
| true |
CCC1C(C)(C)CC2C(C)C21CC
|
O=S1(=O)CC2CC2C1
| 205.235 | 44.6283 | -1.8637 | 5 | 2 | 24 | 83.47 |
OC1CC1C1C(O)=CC2=C1SN=C2
|
OC1=Cc2cnsc2C1C1CC1O
| false |
CC1CC1C1C(C)CC2CCCC21
|
C1=CC(C2CC2)c2sncc21
| 195.243 | 49.5746 | 1.52 | 4 | 2 | 22 | 53.35 |
CC1(CCC1N)C1CCOS1(=O)=O
|
CC1(C2CCOS2(=O)=O)CCC1N
| false |
CC1CCC1(C)C1CCCC1(C)C
|
O=S1(=O)OCCC1C1CCC1
| 205.279 | 48.5932 | 0.2325 | 4 | 1 | 28 | 69.39 |
CC1COC(=C1)C1=C(Cl)C=CN1N
|
CC1C=C(c2c(Cl)ccn2N)OC1
| false |
CC1CCC(C2C(C)CCC2C)C1
|
C1=C(c2ccc[nH]2)OCC1
| 198.653 | 52.6854 | 1.8625 | 3 | 1 | 24 | 40.18 |
NC1=C(SC(CCOC=C)=C1)C#N
|
C=COCCc1cc(N)c(C#N)s1
| false |
CCCCCC1CC(C)C(CC)C1
|
c1ccsc1
| 194.259 | 53.2994 | 1.90458 | 4 | 1 | 23 | 59.04 |
C1N=C2CNC3=CSC(C=C1N2)=N3
|
C1=C2CN=C(CNc3csc1n3)N2
| false |
C1CC2CCC(C2)CC2CCC1C2
|
C1=C2CN=C(CNc3csc1n3)N2
| 192.247 | 54.0184 | 0.9112 | 5 | 2 | 21 | 49.31 |
NS(=O)(=O)CC1CNCC(=C)C1O
|
C=C1CNCC(CS(N)(=O)=O)C1O
| false |
CC1CCCC(CC(C)(C)C)C1C
|
C=C1CCCNC1
| 206.267 | 49.4807 | -1.5886 | 4 | 3 | 27 | 92.42 |
CC=NOC1CC=C(C1)S(N)(=O)=O
|
CC=NOC1CC=C(S(N)(=O)=O)C1
| false |
CCCCC1CCC(C(C)(C)C)C1
|
C1=CCCC1
| 204.251 | 49.4632 | 0.3435 | 4 | 1 | 25 | 81.75 |
ONC(=S)NC(=N)C(O)CCC#C
|
C#CCCC(O)C(=N)NC(=S)NO
| false |
CCCCC(C)C(C)CC(C)CC
| 201.251 | 52.4564 | -0.40873 | 4 | 5 | 24 | 88.37 |
|
COC(C)S(=O)(=O)C1OC1C(C)=C
|
C=C(C)C1OC1S(=O)(=O)C(C)OC
| false |
CCC(C)C(C)(C)C1CC1C(C)C
|
C1CO1
| 206.263 | 48.8658 | 0.6946 | 4 | 0 | 27 | 55.9 |
C=C1OCOC1=CCC1=NC=CS1
|
C=C1OCOC1=CCc1nccs1
| false |
CC1CCCC1CCC1CCCC1
|
C=C1OCOC1=CCc1nccs1
| 195.243 | 50.078 | 2.0875 | 4 | 0 | 22 | 31.35 |
NC1=NOCC2CC1(CO)S2(=O)=O
|
NC1=NOCC2CC1(CO)S2(=O)=O
| true |
CCC12CC(CCCC1C)C2(C)C
|
O=S1(=O)C2C=NOCC1C2
| 206.223 | 44.716 | -1.793 | 6 | 2 | 23 | 101.98 |
CC#CC(C)NC(=S)NCCC=C
|
C=CCCNC(=S)NC(C)C#CC
| false |
CCCCCC(C)CC(C)CCC
| 196.319 | 61.4624 | 1.4384 | 1 | 2 | 29 | 24.06 |
|
CCN(C=N)C(=S)NC1CN(C)C1
|
CCN(C=N)C(=S)NC1CN(C)C1
| true |
CCC(CC)C(C)CC1CC(C)C1
|
C1CNC1
| 200.311 | 58.1824 | 0.10387 | 3 | 2 | 29 | 42.36 |
CCCN1C(=S)NC2(CC2C)C1=O
|
CCCN1C(=O)C2(CC2C)NC1=S
| false |
CCCC1C(C)CC2(CC2C)C1C
|
O=C1NC(=S)NC12CC2
| 198.291 | 54.2497 | 0.8917 | 2 | 1 | 27 | 32.34 |
CC1=CC2NS(=O)(=O)C(O)C2(O)C1
|
CC1=CC2NS(=O)(=O)C(O)C2(O)C1
| true |
CC1CC2CC(C)(C)C(C)C2(C)C1
|
O=S1(=O)CC2CC=CC2N1
| 205.235 | 45.1741 | -1.3125 | 4 | 3 | 24 | 86.63 |
NC1=NC(C=NO)=C(CCC#C)S1
|
C#CCCc1sc(N)nc1C=NO
| false |
CCCCC1CC(C)CC1CCC
|
c1cscn1
| 195.247 | 53.0609 | 1.0992 | 5 | 2 | 22 | 71.5 |
C=C1OC=COCC1C1=NC=CS1
|
C=C1OC=COCC1c1nccs1
| false |
CC1CCCCCC1C1CCCC1
|
C=C1OC=COCC1c1nccs1
| 195.243 | 50.172 | 2.2584 | 4 | 0 | 22 | 31.35 |
NN1C2(CS1(=O)=O)CCC1CC2C1
|
NN1C2(CCC3CC2C3)CS1(=O)=O
| false |
CC1C(C)(C)CC12CCC1CC2C1
|
O=S1(=O)CC2(CCC3CC2C3)N1
| 202.279 | 47.9922 | 0.0643 | 3 | 1 | 27 | 63.4 |
CC12OC(CCS1(=O)=O)C2(O)C#C
|
C#CC1(O)C2CCS(=O)(=O)C1(C)O2
| false |
CCC1(C)C2CCC(C)(C)C1(C)C2
|
O=S1(=O)CCC2CC1O2
| 202.231 | 45.4646 | -0.7158 | 4 | 1 | 23 | 63.6 |
CC=C1CCN=CNCCS1(=O)=O
|
CC=C1CCN=CNCCS1(=O)=O
| true |
CCC1CCCCCCCC1(C)C
|
C=C1CCN=CNCCS1(=O)=O
| 202.279 | 53.5225 | 0.3266 | 4 | 1 | 27 | 58.53 |
CC1=NC(=CS1)C1=NN=CC1=CO
|
Cc1nc(C2=NN=CC2=CO)cs1
| false |
CCC1CCCC1C1CCC(C)C1
|
C=C1C=NN=C1c1cscn1
| 193.231 | 52.5918 | 1.68192 | 5 | 1 | 20 | 57.84 |
NC12CNS(=O)(=O)C11C3CC3NC21
|
NC12CNS(=O)(=O)C13C1CC1NC23
| false |
CC1(C)CCC2(C)C3CC4CC4C312
|
O=S1(=O)NCC2C3NC4CC4C231
| 201.251 | 45.3906 | -2.2704 | 4 | 3 | 24 | 84.22 |
CCC1CC(N)C2=C(O1)SC=C2C
|
CCC1CC(N)c2c(C)csc2O1
| false |
CCC1CC(C)C2C(C)CCC2C1
|
c1cc2c(s1)OCCC2
| 197.303 | 55.3084 | 2.61742 | 3 | 1 | 28 | 35.25 |
CN(N)C(=S)N(N)C(=O)C(C)(C)C
|
CN(N)C(=S)N(N)C(=O)C(C)(C)C
| true |
CC(C)C(C)C(C)C(C)C(C)(C)C
| 204.299 | 55.0368 | -0.1748 | 4 | 2 | 29 | 75.59 |
|
CCC(C)OC(CC#N)S(O)(=O)=O
|
CCC(C)OC(CC#N)S(=O)(=O)O
| false |
CCCC(CC(C)CC)C(C)(C)C
| 207.251 | 46.4046 | 0.92908 | 4 | 1 | 26 | 87.39 |
|
CCCC(N)C(CC)C1=NSN=N1
|
CCCC(N)C(CC)c1nnsn1
| false |
CCCC(C)C(CC)C1CCCC1
|
c1nnsn1
| 200.311 | 53.6194 | 1.5541 | 5 | 1 | 29 | 64.69 |
CCN1CC1C1=NC(CC#C)=NS1
|
C#CCc1nsc(C2CN2CC)n1
| false |
CCCC1CCC(C2CC2CC)C1
|
c1nsc(C2CN2)n1
| 193.275 | 52.434 | 1.0904 | 4 | 0 | 24 | 28.79 |
CNC(=O)C1NCS(=O)(=O)CC=C1
|
CNC(=O)C1C=CCS(=O)(=O)CN1
| false |
CCC(C)C1CCCC(C)(C)CC1
|
O=S1(=O)CC=CCNC1
| 204.251 | 48.7842 | -1.3673 | 4 | 2 | 25 | 75.27 |
OCCC=C1CN(O)C(=S)N1N=C
|
C=NN1C(=S)N(O)CC1=CCCO
| false |
CCCCC1CC(C)C(C)C1CC
|
C=C1CNC(=S)N1
| 201.251 | 52.2643 | 0.16 | 4 | 2 | 24 | 59.3 |
CN1C2=C(SN=C2)C2OC2S1(=O)=O
|
CN1c2cnsc2C2OC2S1(=O)=O
| false |
CC1C2CCCC2C2CC2C1(C)C
|
O=S1(=O)Nc2cnsc2C2OC21
| 218.259 | 47.0508 | 0.3201 | 5 | 0 | 19 | 62.8 |
CC1(O)C2CNC(CNC(N)=S)C12
|
CC1(O)C2CNC(CNC(N)=S)C21
| false |
CC(C)CCC1CCC2C1C2(C)C
|
C1NCC2CC12
| 201.295 | 54.1826 | -1.2116 | 3 | 4 | 28 | 70.31 |
CCC1=CC2=C(S1)C(N)=C(CC)S2
|
CCc1cc2sc(CC)c(N)c2s1
| false |
CCC1CC2CC(CC)C(C)C2C1
|
c1cc2sccc2s1
| 211.355 | 62.8704 | 3.6698 | 3 | 1 | 26 | 26.02 |
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