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(C)(N)C1=CC(Cl)=CO1
|
CC(C)(N)c1cc(Cl)co1
| false |
CC1CCC(C(C)(C)C)C1
|
c1ccoc1
| 159.616 | 40.9314 | 2.1268 | 2 | 1 | 20 | 39.16 |
CN1NC(=O)C2=C1N=CS2
|
Cn1[nH]c(=O)c2scnc21
| false |
CC1CC(C)C2CCCC12
|
O=c1[nH][nH]c2ncsc12
| 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
O=C1NCCC2=C1SC=C2
|
O=C1NCCc2ccsc21
| false |
CC1CCCC2CCCC12
|
O=C1NCCc2ccsc21
| 153.206 | 40.3562 | 1.034 | 2 | 1 | 17 | 29.1 |
C=CC(=C)N1SC(=O)C=N1
|
C=CC(=C)n1ncc(=O)s1
| false |
CCC(C)C1CCC(C)C1
|
O=c1cn[nH]s1
| 154.194 | 41.901 | 0.9615 | 4 | 0 | 16 | 34.89 |
CCC(N)C1=NSC(O)=C1
|
CCC(N)c1cc(O)sn1
| false |
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 158.226 | 40.9982 | 1.2585 | 4 | 2 | 20 | 59.14 |
CC1=C2N(NC=C2Cl)C=C1
|
Cc1ccn2[nH]cc(Cl)c12
| false |
CC1CCC2CCC(C)C12
|
c1cc2cc[nH]n2c1
| 154.6 | 41.4947 | 2.22922 | 1 | 1 | 17 | 20.2 |
CC=C(C)C1=CSC(=O)O1
|
CC=C(C)c1csc(=O)o1
| false |
CCC(C)C1CCC(C)C1
|
O=c1occs1
| 156.206 | 42.18 | 2.1245 | 3 | 0 | 18 | 30.21 |
OCC1(CO)CCS1(=O)=O
|
O=S1(=O)CCC1(CO)CO
| false |
CCC1(CC)CCC1(C)C
|
O=S1(=O)CCC1
| 166.198 | 35.3064 | -1.4717 | 4 | 2 | 20 | 74.6 |
COC1C=CC(O)S1(=O)=O
|
COC1C=CC(O)S1(=O)=O
| true |
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CC1
| 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
CC=NNC(C)S(O)(=O)=O
|
CC=NNC(C)S(=O)(=O)O
| false |
CCCCC(C)C(C)(C)C
| 166.202 | 38.3123 | -0.1845 | 4 | 2 | 20 | 78.76 |
|
CC(C)C1=C(O)SC(C)=C1
|
Cc1cc(C(C)C)c(O)s1
| false |
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
O=S1(=O)CCOC(=C1)C#N
|
N#CC1=CS(=O)(=O)CCO1
| false |
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=COCC1
| 159.166 | 33.4348 | -0.20362 | 4 | 0 | 15 | 67.16 |
CCC#CC1=CC(N)=NS1
|
CCC#Cc1cc(N)ns1
| false |
CCCCC1CCC(C)C1
|
c1cnsc1
| 152.222 | 43.6954 | 1.4868 | 3 | 1 | 18 | 38.91 |
COCCC1=CC(Cl)=CS1
|
COCCc1cc(Cl)cs1
| false |
CCCCC1CCC(C)C1
|
c1ccsc1
| 176.668 | 44.909 | 2.5904 | 2 | 0 | 19 | 9.23 |
CC1=C(N)N=C(S1)C1CN1
|
Cc1sc(C2CN2)nc1N
| false |
CC1CC(C2CC2)CC1C
|
c1csc(C2CN2)n1
| 155.226 | 42.0071 | 0.67802 | 4 | 2 | 19 | 60.85 |
CCCC(=NN)S(N)(=O)=O
|
CCCC(=NN)S(N)(=O)=O
| true |
CCCC(CC)C(C)(C)C
| 165.218 | 39.6376 | -0.6528 | 4 | 2 | 21 | 98.54 |
|
CC=C(C=O)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C=O)=CC
| false |
CCC(CC)C(C)(C)CC
| 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 |
|
COC1=NSC(=C1)C(C)O
|
COc1cc(C(C)O)sn1
| false |
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 159.21 | 39.2998 | 1.205 | 4 | 1 | 19 | 42.35 |
CN(C)C=C(C)S(N)(=O)=O
|
CC(=CN(C)C)S(N)(=O)=O
| false |
CC(C)CC(C)C(C)(C)C
| 164.23 | 40.5512 | -0.3022 | 3 | 1 | 22 | 63.4 |
|
CNC(=S)NCCOC=C
|
C=COCCNC(=S)NC
| false |
CCCCCCC(C)CC
| 160.242 | 45.8094 | 0.2404 | 2 | 2 | 22 | 33.29 |
|
NCS(=O)(=O)OC=CC#C
|
C#CC=COS(=O)(=O)CN
| false |
CCCCCC(C)(C)CC
| 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 |
|
CCCN(C=NC)C(N)=S
|
CCCN(C=NC)C(N)=S
| true |
CCCC(CCC)C(C)C
| 159.258 | 48.1984 | 0.6001 | 2 | 1 | 23 | 41.62 |
|
CN(C)CC1=C(O)SN=C1
|
CN(C)Cc1cnsc1O
| false |
CC(C)CC1CCCC1C
|
c1cnsc1
| 158.226 | 41.1698 | 0.9103 | 4 | 1 | 20 | 36.36 |
NC(=S)NCC(CO)C=C
|
C=CC(CO)CNC(N)=S
| false |
CCC(CC)CCC(C)C
| 160.242 | 45.5609 | -0.3859 | 2 | 3 | 22 | 58.28 |
|
CNC1=NC=C(S1)C(N)=O
|
CNc1ncc(C(N)=O)s1
| false |
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.198 | 40.1786 | 0.2837 | 4 | 2 | 17 | 68.01 |
CC1=NC(N)=C(Cl)C=C1O
|
Cc1nc(N)c(Cl)cc1O
| false |
CC1CC(C)C(C)CC1C
|
c1ccncc1
| 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
NC1CCN(C=C1)C(N)=S
|
NC(=S)N1C=CC(N)CC1
| false |
CC1CCC(C(C)C)CC1
|
C1=CNCCC1
| 157.242 | 45.2238 | -0.2233 | 2 | 2 | 21 | 55.28 |
COC=CC#CS(C)(=O)=O
|
COC=CC#CS(C)(=O)=O
| true |
CCCCCCC(C)(C)C
| 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 |
|
CC1C(=C)OC(=O)S1(=O)=O
|
C=C1OC(=O)S(=O)(=O)C1C
| false |
CC1CC(C)C(C)(C)C1C
|
C=C1CS(=O)(=O)C(=O)O1
| 162.166 | 34.0028 | 0.4536 | 4 | 0 | 16 | 60.44 |
NC1COC1C1=CN=NS1
|
NC1COC1c1cnns1
| false |
CC1CCC1C1CCCC1
|
c1nnsc1C1CCO1
| 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 61.03 |
COC(=O)C=CS(C)(=O)=O
|
COC(=O)C=CS(C)(=O)=O
| true |
CCC(C)CCC(C)(C)C
| 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 |
|
S=C1NCC=CC2CCN12
|
S=C1NCC=CC2CCN12
| true |
CC1CCCCC2CCC12
|
S=C1NCC=CC2CCN12
| 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.27 |
NS(=O)(=O)CC=CCC#N
|
N#CCC=CCS(N)(=O)=O
| false |
CCCCCCC(C)(C)C
| 160.198 | 37.3442 | -0.25522 | 3 | 1 | 18 | 83.95 |
|
C=CC1CCONS1(=O)=O
|
C=CC1CCONS1(=O)=O
| true |
CCC1CCCCC1(C)C
|
O=S1(=O)CCCON1
| 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CC12OC1CNNS2(=O)=O
|
CC12OC1CNNS2(=O)=O
| true |
CC1(C)CCCC2CC21C
|
O=S1(=O)NNCC2OC21
| 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 70.73 |
CC(N)CN1SN=CC1=O
|
CC(N)Cn1sncc1=O
| false |
CC(C)CC1CCCC1C
|
O=c1cns[nH]1
| 159.214 | 40.0234 | -0.348 | 5 | 1 | 19 | 60.91 |
C=C1NC(=S)NC11COC1
|
C=C1NC(=S)NC12COC2
| false |
CC1CC(C)C2(CCC2)C1
|
C=C1NC(=S)NC12COC2
| 156.21 | 41.5594 | -0.2532 | 2 | 2 | 18 | 33.29 |
CC1C(O)C2=C1NSC2=N
|
CC1c2[nH]sc(=N)c2C1O
| false |
CC1CCC2C(C)C(C)C12
|
N=c1s[nH]c2c1CC2
| 156.21 | 37.8992 | 0.70617 | 3 | 3 | 18 | 59.87 |
CNC(=S)N(C=O)C(C)=C
|
C=C(C)N(C=O)C(=S)NC
| false |
CCC(C)C(CC)C(C)C
| 158.226 | 44.3747 | 0.4827 | 2 | 1 | 20 | 32.34 |
|
CC1=COC=C1NC(N)=S
|
Cc1cocc1NC(N)=S
| false |
CC(C)CC1CCCC1C
|
c1ccoc1
| 156.21 | 43.8531 | 1.24352 | 2 | 2 | 18 | 51.19 |
CC1=NSC2=C1NC(=N)C2
|
Cc1nsc2c1NC(=N)C2
| false |
CC1CC2CCC(C)C2C1
|
N=C1Cc2sncc2N1
| 153.21 | 41.9044 | 1.39679 | 3 | 2 | 17 | 48.77 |
CC=CC1=CSN=C1C#N
|
CC=Cc1csnc1C#N
| false |
CCCC1CCCC1CC
|
c1cnsc1
| 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
O=S1(=O)NC(=CC#C)C=N1
|
C#CC=C1C=NS(=O)(=O)N1
| false |
CCCC1CCC(C)(C)C1
|
C=C1C=NS(=O)(=O)N1
| 156.166 | 37.4635 | -0.5777 | 2 | 1 | 14 | 58.53 |
NC=CS(=O)(=O)C1CCO1
|
NC=CS(=O)(=O)C1CCO1
| true |
CCCC(C)(C)C1CCC1
|
C1COC1
| 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC1=C(C)N=C(S1)C1CO1
|
Cc1nc(C2CO2)sc1C
| false |
CC1CC(C2CC2)CC1C
|
c1csc(C2CO2)n1
| 155.222 | 40.281 | 1.83124 | 3 | 0 | 19 | 25.42 |
O=CN=CN1CCS1(=O)=O
|
O=CN=CN1CCS1(=O)=O
| true |
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 162.17 | 35.0488 | -1.1835 | 3 | 0 | 16 | 66.81 |
CNC1=CN=C(C)C=C1Cl
|
CNc1cnc(C)cc1Cl
| false |
CCC1CCC(C)CC1C
|
c1ccncc1
| 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
C1C2CCC3=C(N=CS3)N12
|
c1nc2c(s1)CCC1CN21
| false |
C1CC2CCC3CC3C2C1
|
c1nc2c(s1)CCC1CN21
| 152.222 | 41.569 | 1.2779 | 3 | 0 | 18 | 15.9 |
CCN=C1SC(C)=CN1N
|
CCN=c1sc(C)cn1N
| false |
CCCC1CC(C)CC1C
|
N=c1[nH]ccs1
| 157.242 | 43.3004 | 0.49242 | 4 | 1 | 21 | 43.31 |
CNCC1=NN=CS1(=O)=O
|
CNCC1=NN=CS1(=O)=O
| true |
CCCC1CCCC1(C)C
|
O=S1(=O)C=NN=C1
| 161.186 | 38.7735 | -1.024 | 5 | 1 | 17 | 70.89 |
CS(=O)(=O)C=CNCC=O
|
CS(=O)(=O)C=CNCC=O
| true |
CCCCCCC(C)(C)C
| 163.198 | 38.0505 | -0.7093 | 4 | 1 | 19 | 63.24 |
|
[O-][N+](=O)C1=NC(C=C)=NS1
|
C=Cc1nsc([N+](=O)[O-])n1
| false |
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 157.154 | 36.6544 | 1.0893 | 5 | 0 | 13 | 68.92 |
CC(C1CO1)S(=O)(=O)C#N
|
CC(C1CO1)S(=O)(=O)C#N
| true |
CCC(C)(C)C(C)C1CC1
|
C1CO1
| 161.182 | 33.7348 | -0.33042 | 4 | 0 | 17 | 70.46 |
CCS(=O)(=O)C1NC1C=O
|
CCS(=O)(=O)C1NC1C=O
| true |
CCC1CC1C(C)(C)CC
|
C1CN1
| 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 73.15 |
CC1(CO)CC2=CSC=C12
|
CC1(CO)Cc2cscc21
| false |
CCC1(C)CC2CCCC21
|
c1scc2c1CC2
| 154.234 | 42.4608 | 1.5542 | 2 | 1 | 20 | 20.23 |
O=CN1SC=C2C=NN=C12
|
O=Cn1scc2cnnc1-2
| false |
CCC1CCC2CCCC12
|
c1nnc2[nH]scc1-2
| 153.166 | 36.6695 | 0.4827 | 5 | 0 | 13 | 47.78 |
NC1=CC(Cl)=C(N=N1)C#N
|
N#Cc1nnc(N)cc1Cl
| false |
CCC1CCC(C)CC1C
|
c1ccnnc1
| 154.56 | 36.1694 | 0.58388 | 4 | 1 | 13 | 75.59 |
CC1=CC2=CNSC2=NO1
|
CC1=CC2=CNSC2=NO1
| true |
CC1CCC2CCCC2C1
|
C1=CC2=CNSC2=NO1
| 154.194 | 41.0867 | 1.3692 | 4 | 1 | 16 | 33.62 |
O=S1(=O)CCCC2NCC12
|
O=S1(=O)CCCC2NCC21
| false |
CC1(C)CCCC2CCC21
|
O=S1(=O)CCCC2NCC21
| 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
OC1=C(C2CC2)C(Cl)=CO1
|
Oc1occ(Cl)c1C1CC1
| false |
CC1CCC(C)C1C1CC1
|
c1cc(C2CC2)co1
| 158.584 | 37.3578 | 2.516 | 2 | 1 | 17 | 33.37 |
OCC(=O)S(=O)(=O)C1CC1
|
O=C(CO)S(=O)(=O)C1CC1
| false |
CCC(C)C(C)(C)C1CC1
|
C1CC1
| 164.182 | 34.0346 | -0.9175 | 4 | 1 | 18 | 71.44 |
CS(=O)(=O)C1OC=CC=C1
|
CS(=O)(=O)C1C=CC=CO1
| false |
CC(C)(C)C1CCCCC1
|
C1=CCOC=C1
| 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
CN1CC(C=O)S(=O)(=O)C1
|
CN1CC(C=O)S(=O)(=O)C1
| true |
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCNC1
| 163.198 | 36.2688 | -1.1284 | 4 | 0 | 19 | 54.45 |
CN(C=NO)C(=S)N1CC1
|
CN(C=NO)C(=S)N1CC1
| true |
CCCC(C)C(C)C1CC1
|
C1CN1
| 159.214 | 42.2125 | -0.0638 | 3 | 1 | 19 | 38.84 |
CN(NS(=O)(=O)C=C)C=N
|
C=CS(=O)(=O)NN(C)C=N
| false |
CCC(C)CC(C)(C)CC
| 163.202 | 38.7992 | -0.49683 | 3 | 2 | 19 | 73.26 |
|
O=S1(=O)C=COC11CNC1
|
O=S1(=O)C=COC12CNC2
| false |
CC1(C)CCCC12CCC2
|
O=S1(=O)C=COC12CNC2
| 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
CS(=O)(=O)OCC#CCN
|
CS(=O)(=O)OCC#CCN
| true |
CCCCCCC(C)(C)C
| 163.198 | 37.6262 | -1.0753 | 4 | 1 | 19 | 69.39 |
|
CCC1=CC(=O)CS1(=O)=O
|
CCC1=CC(=O)CS1(=O)=O
| true |
CCC1CC(C)CC1(C)C
|
O=C1C=CS(=O)(=O)C1
| 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
CC(NCS(C)(=O)=O)C=C
|
C=CC(C)NCS(C)(=O)=O
| false |
CCC(C)CCC(C)(C)C
| 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 |
|
CC1=CN=C(NCC=O)S1
|
Cc1cnc(NCC=O)s1
| false |
CCCCC1CCC(C)C1
|
c1cscn1
| 156.21 | 41.4047 | 1.06232 | 4 | 1 | 18 | 41.99 |
NN(CC#C)S(=O)(=O)C#C
|
C#CCN(N)S(=O)(=O)C#C
| false |
CCCC(C)C(C)(C)CC
| 158.182 | 37.4792 | -1.2842 | 3 | 1 | 16 | 63.4 |
|
CC#CS(=O)(=O)NC(C)=N
|
CC#CS(=O)(=O)NC(C)=N
| true |
CCCC(C)(C)CC(C)C
| 160.198 | 38.9062 | -0.11623 | 3 | 2 | 18 | 70.02 |
|
OC1=CC2=C(Cl)C=CN2N1
|
Oc1cc2c(Cl)ccn2[nH]1
| false |
CC1CC2CCC(C)C2C1
|
c1cc2cc[nH]n2c1
| 156.572 | 38.4225 | 1.6264 | 2 | 2 | 15 | 40.43 |
COC1=NCCS(=O)(=O)N1
|
COC1=NCCS(=O)(=O)N1
| true |
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCN=CN1
| 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
CC(C1(O)CC1)S(N)(=O)=O
|
CC(C1(O)CC1)S(N)(=O)=O
| true |
CC(C(C)(C)C)C1(C)CC1
|
C1CC1
| 165.214 | 36.753 | -0.8117 | 3 | 2 | 21 | 80.39 |
CS(=O)(=O)CCNNC=O
|
CS(=O)(=O)CCNNC=O
| true |
CCCCCCC(C)(C)C
| 166.202 | 36.9132 | -1.7184 | 4 | 2 | 20 | 75.27 |
|
CCN(CC)NS(C)(=O)=O
|
CCN(CC)NS(C)(=O)=O
| true |
CCC(CC)CC(C)(C)C
| 166.246 | 40.9005 | -0.2076 | 3 | 1 | 24 | 49.41 |
|
CC1=NSN=C1NCCO
|
Cc1nsnc1NCCO
| false |
CCCCC1CCCC1C
|
c1cnsn1
| 159.214 | 40.2215 | 0.25072 | 5 | 2 | 19 | 58.04 |
CNC1CCC2=NSC=C12
|
CNC1CCc2nscc21
| false |
CCC1CCC2CCCC12
|
c1snc2c1CCC2
| 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
O=C1NCC2=CSC=C2O1
|
O=C1NCc2cscc2O1
| false |
CC1CCC2CCCC2C1
|
O=C1NCc2cscc2O1
| 155.178 | 37.1827 | 1.3501 | 3 | 1 | 15 | 38.33 |
CN1N=CC(N)CS1(=O)=O
|
CN1N=CC(N)CS1(=O)=O
| true |
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)CCC=NN1
| 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
OCC1=C(SC=C1)C1CN1
|
OCc1ccsc1C1CN1
| false |
CCC1CCCC1C1CC1
|
c1csc(C2CN2)c1
| 155.222 | 40.9855 | 0.8847 | 3 | 2 | 19 | 42.17 |
CC1=CCS(=O)(=O)ON=C1
|
CC1=CCS(=O)(=O)ON=C1
| true |
CC1CCCC(C)(C)CC1
|
O=S1(=O)CC=CC=NO1
| 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CC1=C(SN=C1N)C1CC1
|
Cc1c(N)nsc1C1CC1
| false |
CC1CCC(C2CC2)C1C
|
c1cc(C2CC2)sn1
| 154.238 | 43.2384 | 1.91112 | 3 | 1 | 20 | 38.91 |
CC1=CSC(CC#N)=C1N
|
Cc1csc(CC#N)c1N
| false |
CCCC1CCC(C)C1C
|
c1ccsc1
| 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
NC1=NC2=C(S1)C(=C)CO2
|
C=C1COc2nc(N)sc21
| false |
CC1CC2CCC(C)C2C1
|
C=C1COc2ncsc21
| 154.194 | 41.0554 | 1.1309 | 4 | 1 | 16 | 48.14 |
N=C1SC=C2C=CC=CN12
|
N=c1scc2ccccn12
| false |
CC1CCC2CCCCC12
|
N=c1scc2ccccn12
| 150.206 | 41.1287 | 1.48027 | 3 | 1 | 16 | 28.26 |
CC1CC1NNC(=S)NO
|
CC1CC1NNC(=S)NO
| true |
CCC(C)CCC1CC1C
|
C1CC1
| 161.23 | 41.3606 | -0.2473 | 3 | 4 | 21 | 56.32 |
NC1=NC=C(CCC#N)S1
|
N#CCCc1cnc(N)s1
| false |
CCCCC1CCC(C)C1
|
c1cscn1
| 153.21 | 40.4604 | 1.18148 | 4 | 1 | 17 | 62.7 |
OCC12NC1CNS2(=O)=O
|
O=S1(=O)NCC2NC21CO
| false |
CCC12CC1CCC2(C)C
|
O=S1(=O)NCC2NC21
| 164.186 | 33.663 | -2.4202 | 4 | 3 | 18 | 88.34 |
CC(C)(CC#N)S(N)(=O)=O
|
CC(C)(CC#N)S(N)(=O)=O
| true |
CCCC(C)(C)C(C)(C)C
| 162.214 | 37.4162 | -0.03282 | 3 | 1 | 20 | 83.95 |
|
CC1COC(C1)S(N)(=O)=O
|
CC1COC(S(N)(=O)=O)C1
| false |
CC1CCC(C(C)(C)C)C1
|
C1CCOC1
| 165.214 | 36.6282 | -0.3426 | 3 | 1 | 21 | 69.39 |
CC12CC(N1)C1=CSN=C21
|
CC12CC(N1)c1csnc12
| false |
CC12CC(C1)C1CCCC12
|
c1snc2c1C1CC2N1
| 152.222 | 39.9597 | 1.4063 | 3 | 1 | 18 | 24.92 |
OCCC1=CSC(=N1)C#C
|
C#Cc1nc(CCO)cs1
| false |
CCCC1CCC(CC)C1
|
c1cscn1
| 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
CC#CC1=C(N)SNC1=O
|
CC#Cc1c(N)s[nH]c1=O
| false |
CCCC1C(C)CCC1C
|
O=c1ccs[nH]1
| 154.194 | 41.9041 | 0.39 | 3 | 2 | 16 | 58.88 |
C#CC1=CC2=C(S1)C=CO2
|
C#Cc1cc2occc2s1
| false |
CCC1CC2CCCC2C1
|
c1cc2sccc2o1
| 148.186 | 42.026 | 2.4756 | 2 | 0 | 14 | 13.14 |
CN(OC1=NC=CS1)C=N
|
CN(C=N)Oc1nccs1
| false |
CCC(C)CC1CCCC1
|
c1cscn1
| 157.198 | 39.2887 | 0.97577 | 4 | 1 | 17 | 49.21 |
CN1CC=C(C1)S(C)(=O)=O
|
CN1CC=C(S(C)(=O)=O)C1
| false |
CC1CCC(C(C)(C)C)C1
|
C1=CCNC1
| 161.226 | 40.4238 | -0.1397 | 3 | 0 | 21 | 37.38 |
CC1NC(=S)N(N)CC=C1
|
CC1C=CCN(N)C(=S)N1
| false |
CC1CCCC(C)C(C)C1
|
S=C1NCC=CCN1
| 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.29 |
CC1(C)CC1NC(=S)NN
|
CC1(C)CC1NC(=S)NN
| true |
CCC(C)CC1CC1(C)C
|
C1CC1
| 159.258 | 45.2428 | 0.1227 | 2 | 3 | 23 | 50.08 |