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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C#CC12C=CC3C(N13)C1=C2SC=C1
|
C#CC12C=CC3C(c4ccsc41)N32
| false |
CCC12CCC3C(C4CCCC41)C32
|
C1=CC2C3c4ccsc4C1N23
| 185.251 | 52.338 | 1.8853 | 2 | 0 | 20 | 3.01 |
CC12CC1C1COS(=O)(=O)C(C1)C2
|
CC12CC1C1COS(=O)(=O)C(C1)C2
| true |
CC1(C)CCC2CC1CC1(C)CC21
|
O=S1(=O)OCC2CC1CC1CC21
| 202.275 | 47.5978 | 1.1512 | 3 | 0 | 27 | 43.37 |
NC12CNC(=S)NC1C1=NSC=C21
|
NC12CNC(=S)NC1c1nscc12
| false |
CC1CCC2(C)C3CCCC3C2C1
|
S=C1NCC2c3csnc3C2N1
| 212.303 | 54.4568 | -0.1705 | 4 | 3 | 21 | 62.97 |
CC(=C(C#N)C#N)C1=NSC=C1Cl
|
CC(=C(C#N)C#N)c1nscc1Cl
| false |
CCC(CC)C(C)C1CCCC1C
|
c1cnsc1
| 209.661 | 50.944 | 2.61716 | 4 | 0 | 17 | 60.47 |
CC1(CO)NC2=NN(C=C12)C(N)=S
|
CC1(CO)Nc2nn(C(N)=S)cc21
| false |
CCC1(C)CC2CC(C(C)C)CC21
|
c1[nH]nc2c1CN2
| 198.251 | 52.4709 | -0.3922 | 5 | 3 | 23 | 76.1 |
CCOC(=CS(=O)(=O)NO)C(C)N
|
CCOC(=CS(=O)(=O)NO)C(C)N
| true |
CCCC(CC(C)(C)CC)C(C)C
| 210.255 | 47.2004 | -0.4799 | 5 | 3 | 27 | 101.65 |
|
NC(=S)NC(N)=C1CC=COC1=O
|
NC(=S)NC(N)=C1CC=COC1=O
| true |
CC(C)CC(C)C1CCCCC1C
|
C=C1CC=COC1=O
| 199.235 | 50.9835 | -0.5495 | 4 | 3 | 22 | 90.37 |
OC1(C=C)C2CC(OC1=O)S2(=O)=O
|
C=CC1(O)C(=O)OC2CC1S2(=O)=O
| false |
CCC1(C)C(C)CC2CC1C2(C)C
|
O=C1CC2CC(O1)S2(=O)=O
| 204.203 | 42.3516 | -1.0265 | 5 | 1 | 21 | 80.67 |
CC12C(CC(=NO)C1=O)N2C(N)=S
|
CC12C(=O)C(=NO)CC1N2C(N)=S
| false |
CCC1CC2C(C(C)C)C2(C)C1C
|
N=C1CC2NC2C1=O
| 199.235 | 49.6629 | -0.5241 | 4 | 2 | 22 | 78.69 |
CC1CC(=O)C2CNS(=O)(=O)C2N1
|
CC1CC(=O)C2CNS(=O)(=O)C2N1
| true |
CC1CC(C)C2CCC(C)(C)C2C1
|
O=C1CCNC2C1CNS2(=O)=O
| 204.251 | 46.4222 | -1.1874 | 4 | 2 | 25 | 75.27 |
CC1NC=C(CS1(=O)=O)C(=O)C=O
|
CC1NC=C(C(=O)C=O)CS1(=O)=O
| false |
CCC(C)C1CCC(C)C(C)(C)C1
|
O=S1(=O)CC=CNC1
| 203.219 | 45.5385 | -0.9977 | 5 | 1 | 22 | 80.31 |
CC#CC(CN=C1NN=CS1)C=C
|
C=CC(C#CC)CN=c1[nH]ncs1
| false |
CCCC(CC)CCC1CCCC1
|
N=c1[nH]ncs1
| 193.275 | 54.0317 | 1.1974 | 3 | 1 | 24 | 41.04 |
CC12CN3C1S(=O)(=O)C(N2)C3C=C
|
C=CC1C2NC3(C)CN1C3S2(=O)=O
| false |
CCC1C2CC3(C)CC1C(C)(C)C23
|
O=S1(=O)C2CN3CC(N2)C31
| 200.263 | 48.7275 | -0.7009 | 4 | 1 | 25 | 49.41 |
C=CC1=NN=C2SNC=C2C2CN12
|
C=CC1=NN=C2SNC=C2C2CN12
| true |
CCC1CCC2CCCC2C2CC12
|
C1=NN=C2SNC=C2C2CN12
| 192.247 | 54.3707 | 0.7175 | 5 | 1 | 21 | 39.76 |
O=CCNCCC#CC1=CSN=N1
|
O=CCNCCC#Cc1csnn1
| false |
CCCCCCCCC1CCCC1
|
c1csnn1
| 195.247 | 50.3377 | 0.0682 | 5 | 1 | 22 | 54.88 |
O=C(CC1NCC2=C1N=CS2)C#C
|
C#CC(=O)CC1NCc2scnc21
| false |
CCC(C)CC1CCC2CCCC21
|
c1nc2c(s1)CNC2
| 192.243 | 50.1517 | 0.8798 | 4 | 1 | 21 | 41.99 |
COC1CC1(O)C1=C(O)C(Cl)=CN1
|
COC1CC1(O)c1[nH]cc(Cl)c1O
| false |
CCC1CC1(C)C1CCC(C)C1C
|
c1c[nH]c(C2CC2)c1
| 203.625 | 46.7783 | 0.98 | 3 | 3 | 23 | 65.48 |
CC1=C2C(CC2=CS1)C(C)(N)C=C
|
C=CC(C)(N)C1Cc2csc(C)c21
| false |
CCC(C)(C)C1CC2CCC(C)C21
|
c1scc2c1CC2
| 193.315 | 58.2904 | 2.59962 | 2 | 1 | 28 | 26.02 |
OC1(CCS1(=O)=O)C1CC(C1)C#C
|
C#CC1CC(C2(O)CCS2(=O)=O)C1
| false |
CCC1CC(C2(C)CCC2(C)C)C1
|
O=S1(=O)CCC1C1CCC1
| 200.259 | 48.4006 | 0.1529 | 3 | 1 | 25 | 54.37 |
C=C1CC2C3(O1)C=NNC3S2(=O)=O
|
C=C1CC2C3(C=NNC3S2(=O)=O)O1
| false |
CC1CC2C(C)(C)C3CCCC32C1
|
C=C1CC2C3(C=NNC3S2(=O)=O)O1
| 200.219 | 45.6965 | -0.6287 | 5 | 1 | 21 | 67.76 |
C=C1CNC2=C1SC(CCC=O)=N2
|
C=C1CNc2nc(CCC=O)sc21
| false |
CCCCC1CC2CCC(C)C2C1
|
C=C1CNc2ncsc21
| 194.259 | 54.0227 | 1.7133 | 4 | 1 | 23 | 41.99 |
CC1C(C(O)S1(=O)=O)C(=N)NC=C
|
C=CNC(=N)C1C(C)S(=O)(=O)C1O
| false |
CCCC(C)C1C(C)C(C)(C)C1C
|
O=S1(=O)CCC1
| 204.251 | 48.938 | -0.55173 | 4 | 3 | 25 | 90.25 |
CCC1=C2N3CCC3=C(Cl)C2=NO1
|
CCc1onc2c(Cl)c3n(c12)CC3
| false |
CCC1CCC2C(C)C3CCC3C12
|
c1c2n(c3conc13)CC2
| 196.637 | 50.091 | 2.4012 | 3 | 0 | 22 | 30.96 |
CNCCC1CC(=O)NCS1(=O)=O
|
CNCCC1CC(=O)NCS1(=O)=O
| true |
CCCCC1CC(C)CCC1(C)C
|
O=C1CCS(=O)(=O)CN1
| 206.267 | 48.8782 | -1.1433 | 4 | 2 | 27 | 75.27 |
CCC12COC(=O)N1C(=S)NC=C2
|
CCC12C=CNC(=S)N1C(=O)OC2
| false |
CCC12CCCC(C)C1C(C)CC2
|
O=C1OCC2C=CNC(=S)N12
| 198.247 | 51.0827 | 0.9892 | 3 | 1 | 23 | 41.57 |
CN1C2=NC(=N)C(=O)C2OS1(=O)=O
|
CN1C2=NC(=N)C(=O)C2OS1(=O)=O
| true |
CC1CC2C(CC(C)(C)C2C)C1C
|
N=C1N=C2NS(=O)(=O)OC2C1=O
| 203.179 | 41.7245 | -1.47973 | 5 | 1 | 18 | 99.89 |
N=C1NNC(CCCS1(=O)=O)C#C
|
C#CC1CCCS(=O)(=O)C(=N)NN1
| false |
CCC1CCCC(C)(C)C(C)CC1
|
N=C1NNCCCCS1(=O)=O
| 201.251 | 49.6399 | -0.77423 | 4 | 3 | 24 | 82.05 |
CNC(C=O)C1=NNC(=S)N(C)C1
|
CNC(C=O)C1=NNC(=S)N(C)C1
| true |
CCC(CC)C1CCC(C)C(C)C1
|
S=C1NCC=NN1
| 200.267 | 54.7104 | -1.0508 | 4 | 2 | 25 | 56.73 |
COC1=C2C=C(C)C=NN2C(=O)S1
|
COc1sc(=O)n2ncc(C)cc12
| false |
CCC1CC(C)C2CCC(C)CC12
|
O=c1scc2cccnn12
| 196.231 | 50.628 | 1.07302 | 5 | 0 | 21 | 43.6 |
CNC1=CSC(=C1)C1CC(=C)C=C1
|
C=C1C=CC(c2cc(NC)cs2)C1
| false |
CCC1CCC(C2CCC(C)C2)C1
|
C=C1C=CC(c2cccs2)C1
| 191.299 | 59.5037 | 3.3895 | 2 | 1 | 26 | 12.03 |
O=S(=O)(C1CN1)C1CC2NC1C=C2
|
O=S(=O)(C1CN1)C1CC2C=CC1N2
| false |
CC(C)(C1CC1)C1CC2CCC1C2
|
O=S(=O)(C1CN1)C1CC2C=CC1N2
| 200.263 | 48.9672 | -1.0006 | 4 | 2 | 25 | 68.11 |
CC1=CNC(=S)N(N)CC#CC#C1
|
CC1=CNC(=S)N(N)CC#CC#C1
| true |
CC1CCCCCC(C)C(C)CC1
|
S=C1NC=CC#CC#CCN1
| 191.259 | 55.9361 | -0.0392 | 2 | 2 | 22 | 41.29 |
NC1=C(O)C(Cl)=CC(Cl)=C1NC=O
|
Nc1c(O)c(Cl)cc(Cl)c1NC=O
| false |
CCCC1C(C)CC(C)C(C)C1C
|
c1ccccc1
| 221.043 | 52.2259 | 1.8495 | 3 | 3 | 19 | 75.35 |
CCC(O)=C1N(C)C(=S)NS1(=O)=O
|
CCC(O)=C1N(C)C(=S)NS1(=O)=O
| true |
CCC(C)C1C(C)C(C)CC1(C)C
|
C=C1NC(=S)NS1(=O)=O
| 222.291 | 52.3623 | 0.2732 | 4 | 2 | 23 | 69.64 |
CC(C)C1NC(=S)N(C)NC1CN
|
CC(C)C1NC(=S)N(C)NC1CN
| true |
CCC1CC(C)C(C)CC1C(C)C
|
S=C1NCCNN1
| 202.327 | 58.1008 | -0.3372 | 3 | 3 | 31 | 53.32 |
OCCS(=O)(=O)C(=O)C1=NN=CC1
|
O=C(C1=NN=CC1)S(=O)(=O)CCO
| false |
CCCC(C)(C)C(C)C1CCCC1
|
C1=NN=CC1
| 204.207 | 46.4236 | -1.2494 | 6 | 1 | 21 | 96.16 |
OC12CC(C(=C1)C#CC=C)S2(=O)=O
|
C=CC#CC1=CC2(O)CC1S2(=O)=O
| false |
CCCCC1CC2(C)CC1C2(C)C
|
O=S1(=O)C2C=CC1C2
| 196.227 | 48.3306 | -0.0085 | 3 | 1 | 21 | 54.37 |
CN1N=CC2CC2ON(C=O)C1=S
|
CN1N=CC2CC2ON(C=O)C1=S
| true |
CCC1CC2CC2CCC(C)C1C
|
S=C1NN=CC2CC2ON1
| 199.235 | 49.736 | -0.019 | 4 | 0 | 22 | 45.14 |
CC12CC1CNC(=S)N2CCCN
|
CC12CC1CNC(=S)N2CCCN
| true |
CCCCC1C(C)CCC2CC21C
|
S=C1NCC2CC2N1
| 199.323 | 57.4901 | 0.3039 | 2 | 2 | 30 | 41.29 |
C=C1CC2=NSC(C=O)=C2C1C#N
|
C=C1Cc2nsc(C=O)c2C1C#N
| false |
CCC1CCC2CC(C)C(CC)C12
|
C=C1Cc2csnc2C1
| 190.227 | 48.6995 | 1.67508 | 4 | 0 | 19 | 53.75 |
CCN1C=C(CN)C(Cl)=C1C1CO1
|
CCn1cc(CN)c(Cl)c1C1CO1
| false |
CCC1CC(CC)C(C2CC2)C1C
|
c1c[nH]c(C2CO2)c1
| 200.669 | 51.7004 | 1.6914 | 3 | 1 | 26 | 43.48 |
CC1C2CC3CC4=C(SN=C4)C3N12
|
CC1C2CC3Cc4cnsc4C3N12
| false |
CC1C2CC3CC4CCCC4C3C12
|
c1nsc2c1CC1CC3CN3C21
| 192.287 | 51.755 | 1.8329 | 3 | 0 | 25 | 15.9 |
CN=C(NC=O)C1=NSN=C1C#C
|
C#Cc1nsnc1C(=NC)NC=O
| false |
CCCC(CC)C1CCCC1CC
|
c1cnsn1
| 194.219 | 49.5047 | -0.3582 | 5 | 1 | 19 | 67.24 |
CC1=NSN=C1C1CC2CCCN12
|
Cc1nsnc1C1CC2CCCN21
| false |
CC1CCCC1C1CC2CCCC21
|
c1nsnc1C1CC2CCCN21
| 195.291 | 51.732 | 1.75572 | 4 | 0 | 26 | 29.02 |
CS(=O)(=O)NOCCCC=CCO
|
CS(=O)(=O)NOCCCC=CCO
| true |
CCCCCCCCCC(C)(C)C
| 209.267 | 49.3913 | -0.2041 | 4 | 2 | 28 | 75.63 |
|
CC(O)(CCN)CNS(=O)(=O)CO
|
CC(O)(CCN)CNS(=O)(=O)CO
| true |
CCCC(C)(C)CCC(C)(C)CC
| 212.271 | 48.3035 | -2.0446 | 5 | 4 | 29 | 112.65 |
|
CC1CC11OC(CO)S(=O)(=O)C1=O
|
CC1CC12OC(CO)S(=O)(=O)C2=O
| false |
CCC1CC2(CC2C)C(C)C1(C)C
|
O=C1C2(CC2)OCS1(=O)=O
| 206.219 | 42.3976 | -0.945 | 5 | 1 | 23 | 80.67 |
C=C1C=CCNC(=O)C2=CN=C1S2
|
C=C1C=CCNC(=O)c2cnc1s2
| false |
CC1CCCCC(C)C2CCC1C2
|
C=C1C=CCNC(=O)c2cnc1s2
| 192.243 | 52.6212 | 1.4559 | 3 | 1 | 21 | 41.99 |
NCC1C2CC1C(=C)C1=NSN=C21
|
C=C1c2nsnc2C2CC1C2CN
| false |
CCC1C2CC1C1CCCC1C2C
|
C=C1c2nsnc2C2CC1C2
| 193.275 | 52.3354 | 1.2433 | 4 | 1 | 24 | 51.8 |
C=C(C#N)C1=CCNCS(=O)(=O)O1
|
C=C(C#N)C1=CCNCS(=O)(=O)O1
| true |
CCC(C)C1CCCCC(C)(C)C1
|
O=S1(=O)CNCC=CO1
| 200.219 | 45.7105 | -0.14282 | 5 | 1 | 21 | 79.19 |
CC12OC(CO)S(=O)(=O)C1(C)C2O
|
CC12OC(CO)S(=O)(=O)C1(C)C2O
| true |
CCC1CC2(C)C(C)C2(C)C1(C)C
|
O=S1(=O)COC2CC21
| 208.235 | 43.6954 | -1.3583 | 5 | 2 | 25 | 83.83 |
CC1C2C3C(C)N3C(=S)NC(=O)C12
|
CC1C2C(=O)NC(=S)N3C(C)C3C12
| false |
CC1CC(C)C2C(C)C2C2C(C)C12
|
O=C1NC(=S)N2CC2C2CC12
| 196.275 | 51.9737 | 0.3559 | 2 | 1 | 25 | 32.11 |
COCC1C2CC(OC12)S(C)(=O)=O
|
COCC1C2CC(S(C)(=O)=O)OC12
| false |
CCCC1C2CC(C(C)(C)C)CC12
|
C1CC2CC2O1
| 206.263 | 46.9778 | 0.0384 | 4 | 0 | 27 | 52.6 |
OCC1=NN=COS(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)OC=NN=C1CO
| false |
CCC1CCCCC(C)(C)CC1C
|
C=C1C=NN=COS(=O)(=O)C1
| 204.207 | 47.0246 | -0.7208 | 6 | 1 | 21 | 88.32 |
COC(=C)C1CC(C)=C(C)S1(=O)=O
|
C=C(OC)C1CC(C)=C(C)S1(=O)=O
| false |
CCC(C)C1CC(C)C(C)C1(C)C
|
O=S1(=O)C=CCC1
| 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
NC1=CC(Cl)=CC2=C1OC2CC=O
|
Nc1cc(Cl)cc2c1OC2CC=O
| false |
CCCC1CC2C(C)CC(C)CC12
|
c1ccc2c(c1)CO2
| 197.621 | 49.9144 | 1.9447 | 3 | 1 | 21 | 52.32 |
CN1CC1C1C(CO)N1C(=S)NO
|
CN1CC1C1C(CO)N1C(=S)NO
| true |
CCC(C)C1C(CC)C1C1CC1C
|
C1NC1C1CN1
| 203.267 | 50.439 | -1.3908 | 4 | 3 | 26 | 58.51 |
CON=C1C(O)C(=C)C2=C1N=CS2
|
C=C1c2scnc2C(=NOC)C1O
| false |
CCCC1C(C)C(C)C2CCCC12
|
C=C1CC(=N)c2ncsc21
| 196.231 | 50.7008 | 0.8813 | 5 | 1 | 21 | 54.71 |
CCNC(CO)C1=NN=C(CO)S1
|
CCNC(CO)c1nnc(CO)s1
| false |
CCCC(CC)C1CCC(CC)C1
|
c1nncs1
| 203.267 | 49.3353 | -0.3267 | 6 | 3 | 26 | 78.27 |
CC1=CC(OC2=CN=CS2)=NOC1
|
CC1=CC(Oc2cncs2)=NOC1
| false |
CC1CCCC(CC2CCCC2)C1
|
C1=CC(Oc2cncs2)=NOC1
| 196.231 | 49.886 | 1.8119 | 5 | 0 | 21 | 43.71 |
O=C1CC(C#C)=C(N1)C1=NSC=N1
|
C#CC1=C(c2ncsn2)NC(=O)C1
| false |
CCC1CC(C)CC1C1CCCC1
|
O=C1CC=C(c2ncsn2)N1
| 191.215 | 48.4217 | 0.4023 | 4 | 1 | 18 | 54.88 |
C1NC2CC1C1=CC(COC2)=NS1
|
c1c2nsc1C1CNC(COC2)C1
| false |
C1CC2CCC(C2)C2CCC(C1)C2
|
c1c2nsc1C1CNC(COC2)C1
| 196.275 | 50.9187 | 1.1188 | 4 | 1 | 25 | 34.15 |
CNN=CC1=C(C=NS1)C(O)CO
|
CNN=Cc1sncc1C(O)CO
| false |
CCCCC1CCCC1C(C)CC
|
c1cnsc1
| 201.251 | 50.8133 | -0.2779 | 6 | 3 | 24 | 77.74 |
C=CN1NC(=O)S(=O)(=O)CNC1=O
|
C=CN1NC(=O)S(=O)(=O)CNC1=O
| true |
CCC1CC(C)C(C)(C)CCC1C
|
O=C1NCS(=O)(=O)C(=O)NN1
| 205.195 | 42.8862 | -0.848 | 4 | 2 | 20 | 95.58 |
NC1=C(SN=C1)N1C2COC(=O)C12
|
Nc1cnsc1N1C2COC(=O)C21
| false |
CC1CCCC1C1C2CCC(C)C21
|
O=C1OCC2C1N2c1ccns1
| 197.219 | 47.5404 | -0.1607 | 6 | 1 | 20 | 68.22 |
CC(N)C1=CC(O)C2=C1C(Cl)=CN2
|
CC(N)C1=CC(O)c2[nH]cc(Cl)c21
| false |
CC(C)C1CC(C)C2CCC(C)C12
|
C1=Cc2cc[nH]c2C1
| 198.653 | 52.3889 | 1.4457 | 2 | 3 | 24 | 62.04 |
CCCC(C)OC1CCCS1(=O)=O
|
CCCC(C)OC1CCCS1(=O)=O
| true |
CCCC(C)CC1CCCC1(C)C
|
O=S1(=O)CCCC1
| 206.307 | 52.2638 | 1.7263 | 3 | 0 | 31 | 43.37 |
OC1C2OS(=O)(=O)C(=C)C12NN=C
|
C=NNC12C(=C)S(=O)(=O)OC1C2O
| false |
CCCC12C(C)C1CC(C)(C)C2C
|
C=C1C2CC2OS1(=O)=O
| 204.207 | 44.3553 | -1.4528 | 6 | 2 | 21 | 87.99 |
CC1=CC2N(N)S(=O)(=O)C1C2(C)O
|
CC1=CC2N(N)S(=O)(=O)C1C2(C)O
| true |
CC1CC2C(C)C(C)(C)C1C2(C)C
|
O=S1(=O)NC2C=CC1C2
| 204.251 | 46.903 | -1.0464 | 4 | 2 | 25 | 83.63 |
CC1=CC2=CSC=C2NC(C)=NN1
|
Cc1cc2cscc2[nH]c(C)n[nH]1
| false |
CC1CCC(C)CC2CCCC2C1
|
c1cc2cscc2[nH]cn[nH]1
| 193.275 | 55.4234 | 2.69374 | 2 | 2 | 24 | 44.47 |
CC(CC1CCS(=O)(=O)NN1)=NN
|
CC(CC1CCS(=O)(=O)NN1)=NN
| true |
CCC(C)CC1CCC(C)(C)CC1
|
O=S1(=O)CCCNN1
| 206.271 | 50.3766 | -1.0926 | 5 | 3 | 27 | 96.58 |
CNN1SC(=O)C=C1NC(C)C=O
|
CNn1sc(=O)cc1NC(C)C=O
| false |
CCC(C)CC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 201.251 | 53.0124 | 0.0824 | 6 | 2 | 24 | 63.13 |
NC1=C2OC(OC2=CS1)C(=O)C#C
|
C#CC(=O)C1Oc2csc(N)c2O1
| false |
CCC(C)C1CC2CCC(C)C2C1
|
c1scc2c1OCO2
| 195.199 | 47.6154 | 0.6299 | 5 | 1 | 18 | 61.55 |
CN1CC1CN1N(C)C=C(Cl)C1=N
|
CN1CC1Cn1c(=N)c(Cl)cn1C
| false |
CC1CC1CC1C(C)CC(C)C1C
|
N=c1cc[nH]n1CC1CN1
| 200.673 | 50.6857 | 0.27347 | 4 | 1 | 26 | 36.72 |
CC1CC2NS(=O)(=O)NC2C11CC1
|
CC1CC2NS(=O)(=O)NC2C12CC2
| false |
CC1CC2CC(C)(C)CC2C12CC2
|
O=S1(=O)NC2CCC3(CC3)C2N1
| 202.279 | 48.2152 | -0.0188 | 2 | 2 | 27 | 58.2 |
ON1C=CC2NC(=O)CC2S1(=O)=O
|
O=C1CC2C(C=CN(O)S2(=O)=O)N1
| false |
CC1CC2CCC(C)C(C)(C)C2C1
|
O=C1CC2C(C=CNS2(=O)=O)N1
| 204.207 | 42.021 | -1.2082 | 4 | 2 | 21 | 86.71 |
C=C1CON2SC=C(N=CN1)C2=N
|
C=C1COn2scc(c2=N)N=CN1
| false |
CC1CCCC2CCC(CC1)C2C
|
C=C1COn2scc(c2=N)N=CN1
| 196.235 | 50.0384 | 0.23437 | 6 | 2 | 21 | 62.4 |
CCNC1=CS(=O)(=O)C2(CC2O)C1
|
CCNC1=CS(=O)(=O)C2(C1)CC2O
| false |
CCCC1CC(C)(C)C2(C1)CC2C
|
O=S1(=O)C=CCC12CC2
| 203.263 | 48.6513 | -0.2408 | 4 | 2 | 26 | 66.4 |
C1ON2CC1=CC1=NSC(=C1)N=C2
|
C1=Nc2cc(ns2)C=C2CON1C2
| false |
C1CC2CCC(C2)CC2CCC1C2
|
C1=Nc2cc(ns2)C=C2CON1C2
| 193.231 | 50.901 | 1.4471 | 5 | 0 | 20 | 37.72 |
OCC1C2CC(N2)C1C1=CSN=N1
|
OCC1C2CC(N2)C1c1csnn1
| false |
CCC1C2CC(C2)C1C1CCCC1
|
c1snnc1C1CC2CC1N2
| 197.263 | 48.5545 | -0.0257 | 5 | 2 | 24 | 58.04 |
OC1CC2=C(C#N)C(Cl)=CC(O)=C12
|
N#Cc1c(Cl)cc(O)c2c1CC2O
| false |
CCC1C(C)CC(C)C2C(C)CC12
|
c1ccc2c(c1)CC2
| 195.605 | 46.4956 | 1.50678 | 3 | 2 | 19 | 64.25 |
CCC(CC1=NOC=C1Cl)=NOC
|
CCC(Cc1nocc1Cl)=NOC
| false |
CCCC(CC)CC1CCCC1C
|
c1cnoc1
| 202.641 | 49.952 | 2.2829 | 4 | 0 | 24 | 47.62 |
OCC(=C)ON1SN=C(C=C)C1=N
|
C=Cc1nsn(OC(=C)CO)c1=N
| false |
CCC(C)CC1CCC(CC)C1C
|
N=c1cns[nH]1
| 199.235 | 48.8555 | 0.00167 | 6 | 2 | 22 | 71.13 |
CNN=C(C#CC)S(=O)(=O)C1CN1
|
CC#CC(=NNC)S(=O)(=O)C1CN1
| false |
CCCC(CCC)C(C)(C)C1CC1
|
C1CN1
| 201.251 | 50.6552 | -1.1133 | 5 | 2 | 24 | 80.47 |
CNC(=S)NC(COC1CC1)=NO
|
CNC(=S)NC(COC1CC1)=NO
| true |
CCC(C)CC(CC)CCC1CC1
|
C1CC1
| 203.267 | 52.9889 | 0.047 | 4 | 3 | 26 | 65.88 |
CC1=NC2=C(S1)N(CCC=O)N=C2
|
Cc1nc2cnn(CCC=O)c2s1
| false |
CCCCC1CCC2CC(C)CC12
|
c1nc2cn[nH]c2s1
| 195.247 | 50.823 | 1.39022 | 5 | 0 | 22 | 47.78 |
CC1N2C(CO)CC2C2=NSC=C12
|
CC1c2csnc2C2CC(CO)N12
| false |
CCC1CC2C3CCCC3C(C)C12
|
c1snc2c1CN1CCC21
| 196.275 | 50.5998 | 1.3254 | 4 | 1 | 25 | 36.36 |
CCCN(C1CC1)C1=C(Cl)C=CS1
|
CCCN(c1sccc1Cl)C1CC1
| false |
CCCC(C1CC1)C1CCCC1C
|
c1csc(NC2CC2)c1
| 215.749 | 59.988 | 3.7803 | 2 | 0 | 27 | 3.24 |
OCC1N2C1(CC=C)COS2(=O)=O
|
C=CCC12COS(=O)(=O)N1C2CO
| false |
CCCC12CCC(C)(C)C1C2CC
|
O=S1(=O)OCC2CN21
| 205.235 | 45.1296 | -0.7472 | 4 | 1 | 24 | 66.61 |
CC1(CC1(O)CO)C1=C(Cl)C=NS1
|
CC1(c2sncc2Cl)CC1(O)CO
| false |
CCC1(C)CC1(C)C1CCCC1C
|
c1cc(C2CC2)sn1
| 219.693 | 51.1286 | 1.1813 | 4 | 2 | 23 | 53.35 |
C=CC(=O)OC1=CC=C2SC=NN12
|
C=CC(=O)Oc1ccc2scnn12
| false |
CCC(C)CC1CCC2CCCC21
|
c1cc2scnn2c1
| 194.215 | 48.901 | 1.4872 | 5 | 0 | 19 | 43.6 |
CC1(C)CCON2N=CC(Cl)=C2O1
|
CC1(C)CCOn2ncc(Cl)c2O1
| false |
CC1CCC2CCCC(C)(C)CC12
|
c1cc2n(n1)OCCCO2
| 202.641 | 48.008 | 1.5262 | 4 | 0 | 24 | 36.28 |
COC(=CS(=O)(=O)NCC#N)C#C
|
C#CC(=CS(=O)(=O)NCC#N)OC
| false |
CCCCC(C)(C)CC(CC)CC
| 200.219 | 46.4605 | -0.44962 | 4 | 1 | 21 | 79.19 |
|
CC1(CC1O)N=C(N)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(N)=NC1(C)CC1O
| false |
CCC(C)(C)C(C)CC1(C)CC1C
|
C1CC1
| 202.235 | 48.404 | -1.1701 | 4 | 2 | 23 | 92.75 |
OCC1=CC2=C(Cl)C(O)=C1C=C2O
|
OCc1cc2c(O)cc1c(O)c2Cl
| false |
CCC1CC2C(C)CC1C(C)C2C
|
c1cc2ccc1cc2
| 198.605 | 49.3964 | 1.8345 | 3 | 3 | 20 | 60.69 |
OC1CS(=O)(=O)C2=CNC(=N)NC12
|
N=C1NC=C2C(N1)C(O)CS2(=O)=O
| false |
CC1CCC2C(C1)C(C)CC2(C)C
|
N=C1NC=C2C(CCS2(=O)=O)N1
| 203.223 | 45.6627 | -1.88673 | 4 | 4 | 22 | 102.28 |
OC(C1=NNC=C1)S(=O)(=O)NC=O
|
O=CNS(=O)(=O)C(O)c1cc[nH]n1
| false |
CCCC(C)(C)C(C)C1CCCC1
|
c1cn[nH]c1
| 205.195 | 41.667 | -1.5236 | 5 | 3 | 20 | 112.15 |
NS(=O)(=O)C1=CN2C(C1)C2C(O)=O
|
NS(=O)(=O)C1=CN2C(C1)C2C(=O)O
| false |
CC(C)C1C2CC(C(C)(C)C)CC21
|
C1=CN2CC2C1
| 204.207 | 42.858 | -1.3426 | 4 | 2 | 21 | 100.47 |
CC1(C)CC2C(O1)C=CN2C(N)=S
|
CC1(C)CC2C(C=CN2C(N)=S)O1
| false |
CC(C)C1CCC2CC(C)(C)CC21
|
C1=CC2OCCC2N1
| 198.291 | 55.1214 | 0.9954 | 2 | 1 | 27 | 38.49 |
CC(CCCO)CC1=CC(=O)SN1
|
CC(CCCO)Cc1cc(=O)s[nH]1
| false |
CCCCC(C)CC1CCC(C)C1
|
O=c1cc[nH]s1
| 201.291 | 54.1275 | 1.3875 | 3 | 2 | 28 | 53.09 |
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