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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC1CS(=O)(=O)C1(C)CC=O
|
CCOC1CS(=O)(=O)C1(C)CC=O
| true |
CCCC1CC(C)(C)C1(C)CCC
|
O=S1(=O)CCC1
| 206.263 | 48.2868 | 0.1676 | 4 | 0 | 27 | 60.44 |
CCS(=O)(=O)NNCC1CCOC1
|
CCS(=O)(=O)NNCC1CCOC1
| true |
CCC(C)(C)CCCC1CCCC1
|
C1CCOC1
| 208.283 | 49.5252 | -0.5332 | 4 | 2 | 29 | 67.43 |
CN(C=NN=C)C(=S)N(C=C)C=O
|
C=CN(C=O)C(=S)N(C)C=NN=C
| false |
CCCCC(C)C(C)C(CC)CC
| 198.251 | 56.502 | 0.4489 | 4 | 0 | 23 | 48.27 |
|
CC1(CC=CCNC(=S)N1)C1CN1
|
CC1(C2CN2)CC=CCNC(=S)N1
| false |
CC1CCCCCC(C)(C2CC2)C1
|
S=C1NCC=CCC(C2CN2)N1
| 197.307 | 57.6891 | 0.1409 | 2 | 3 | 28 | 46 |
CC1C(O)C(NC(N)=S)=CC1=NO
|
CC1C(=NO)C=C(NC(N)=S)C1O
| false |
CCC1CC(CC(C)C)C(C)C1C
|
N=C1C=CCC1
| 201.251 | 52.3964 | -0.4557 | 4 | 4 | 24 | 90.87 |
NC1=CC2=C(S1)C(O)=CCCNN2
|
Nc1cc2c(s1)C(O)=CCCNN2
| false |
CC1CC2CCCCCC(C)C2C1
|
C1=Cc2sccc2NNCC1
| 197.263 | 55.5796 | 1.5494 | 5 | 4 | 24 | 70.31 |
CC1OCC(CCO)C(=C)S1(=O)=O
|
C=C1C(CCO)COC(C)S1(=O)=O
| false |
CCCC1CCC(C)C(C)(C)C1C
|
C=C1CCOCS1(=O)=O
| 206.263 | 48.6666 | 0.2897 | 4 | 1 | 27 | 63.6 |
O=S1(=O)NCC2=C(C=NN2)C1C#N
|
N#CC1c2cn[nH]c2CNS1(=O)=O
| false |
CCC1C2CCCC2CCC1(C)C
|
O=S1(=O)Cc2cn[nH]c2CN1
| 198.207 | 42.7012 | -0.59262 | 4 | 2 | 19 | 98.64 |
CC1=C(C=CS1)C(=C)CCCC=O
|
C=C(CCCC=O)c1ccsc1C
| false |
CCCCCC(C)C1CCCC1C
|
c1ccsc1
| 194.299 | 58.005 | 3.43892 | 2 | 0 | 27 | 17.07 |
CNC1C=NOC2=C(O)C(Cl)=C1S2
|
CNC1C=NOc2sc1c(Cl)c2O
| false |
CCC1CCCC2CC1C(C)C2C
|
C1=NOc2ccc(s2)C1
| 218.665 | 51.9145 | 1.7458 | 5 | 2 | 20 | 53.85 |
COC1=NC(=O)SN1C1CNC1C
|
COc1nc(=O)sn1C1CNC1C
| false |
CCC1CC(C)CC1C1CCC1C
|
O=c1ncn(C2CNC2)s1
| 201.251 | 49.4277 | -0.1538 | 6 | 1 | 24 | 56.15 |
CC1=CC(N=C1)=C1NC(=S)NC1=C
|
C=c1[nH]c(=S)[nH]c1=C1C=C(C)C=N1
| false |
CC1CCC(C2CC(C)CC2C)C1
|
C=c1[nH]c(=S)[nH]c1=C1C=CC=N1
| 191.259 | 56.4064 | 0.62149 | 2 | 2 | 22 | 43.94 |
CC1(CCC=O)CC2=CSC=C2O1
|
CC1(CCC=O)Cc2cscc2O1
| false |
CCCCC1(C)CC2CCCC2C1
|
c1scc2c1CCO2
| 196.271 | 52.354 | 2.4208 | 3 | 0 | 25 | 26.3 |
CC(=C)S(=O)(=O)C1=C2COC2=CS1
|
C=C(C)S(=O)(=O)c1scc2c1CO2
| false |
CC(C)C(C)(C)C1CCC2CCC21
|
c1scc2c1CO2
| 216.283 | 50.6508 | 1.9478 | 4 | 0 | 21 | 43.37 |
CC(C(=O)C=C)=C(C)C1=NN=NS1
|
C=CC(=O)C(C)=C(C)c1nnns1
| false |
CCC(C)C(C)C(C)C1CCCC1
|
c1nnns1
| 195.247 | 51.176 | 1.4816 | 5 | 0 | 22 | 55.74 |
CC1=NN2C(=O)C(CC=C)N=C2S1
|
C=CCC1N=C2SC(C)=NN2C1=O
| false |
CCCC1CC2CC(C)CC2C1C
|
O=C1CN=C2SC=NN12
| 195.247 | 53.583 | 1.2095 | 4 | 0 | 22 | 45.03 |
NC(=S)NNCC1=C(CCC1)C=C
|
C=CC1=C(CNNC(N)=S)CCC1
| false |
CCC1CCCC1CCCC(C)C
|
C1=CCCC1
| 197.307 | 58.9978 | 0.9907 | 2 | 3 | 28 | 50.08 |
CNC1C2(C)NS(=O)(=O)CC12C#N
|
CNC1C2(C#N)CS(=O)(=O)NC12C
| false |
CCC1C2(C)CC(C)(C)CC12CC
|
O=S1(=O)CC2CC2N1
| 201.251 | 46.2212 | -1.21032 | 4 | 2 | 24 | 81.99 |
OC12C(C1C(=C)NS2(=O)=O)N1CC1
|
C=C1NS(=O)(=O)C2(O)C1C2N1CC1
| false |
CC1CC(C)(C)C2(C)C1C2C1CC1
|
C=C1NS(=O)(=O)C2C1C2N1CC1
| 202.235 | 44.9963 | -1.5643 | 4 | 2 | 23 | 69.41 |
S=C1NC(CN1CC#C)C#CC#C
|
C#CC#CC1CN(CC#C)C(=S)N1
| false |
CCCCC1CC(C)C(CCC)C1
|
S=C1NCCN1
| 188.255 | 56.5367 | -0.1851 | 1 | 1 | 21 | 15.27 |
CC1=CC2=C(SN3CCCN=C23)S1
|
Cc1cc2c(s1)SN1CCCN=C21
| false |
CC1CC2CC3CCCCC3C2C1
|
c1cc2c(s1)SN1CCCN=C21
| 210.327 | 57.64 | 2.52952 | 4 | 0 | 23 | 15.6 |
OCCN(N=C)C1C=COS1(=O)=O
|
C=NN(CCO)C1C=COS1(=O)=O
| false |
CCCC(CC)C1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 206.223 | 46.2736 | -0.9039 | 6 | 1 | 23 | 79.2 |
OC1C2CCC(=C)S(=O)(=O)C12C=O
|
C=C1CCC2C(O)C2(C=O)S1(=O)=O
| false |
CCC12C(C)C1CCC(C)C2(C)C
|
C=C1CCC2CC2S1(=O)=O
| 202.231 | 45.5856 | -0.3629 | 4 | 1 | 23 | 71.44 |
NC1CC1OC=CC1CNC(=S)N1
|
NC1CC1OC=CC1CNC(=S)N1
| true |
CC1CCC(CCCC2CC2C)C1
|
S=C1NCC(C=COC2CC2)N1
| 199.279 | 54.1298 | -0.5374 | 3 | 3 | 26 | 59.31 |
CC12OC(=O)NC11CCS(=O)(=O)C21
|
CC12OC(=O)NC13CCS(=O)(=O)C32
| false |
CC1CC2(C)C3C(C)(C)CCC32C1
|
O=C1NC23CCS(=O)(=O)C2C3O1
| 203.219 | 42.9445 | -0.5756 | 4 | 1 | 22 | 72.47 |
CC1CC23C(C=CC2O)N3C(=S)N1
|
CC1CC23C(O)C=CC2N3C(=S)N1
| false |
CC1CC(C)C2C3CCC(C)C32C1
|
S=C1NCCC23CC=CC2N13
| 196.275 | 53.3175 | 0.0068 | 2 | 2 | 25 | 35.27 |
CC1C2NC3CC(N)=C(C23)S1(=O)=O
|
CC1C2NC3CC(N)=C(C32)S1(=O)=O
| false |
CC1CC2CC3C2C1C(C)(C)C3C
|
O=S1(=O)CC2NC3CC=C1C32
| 200.263 | 48.4139 | -0.6661 | 4 | 2 | 25 | 72.19 |
CCNC(=S)NC(C)CC(N)CO
|
CCNC(=S)NC(C)CC(N)CO
| true |
CCCC(C)CC(C)CC(C)CC
| 205.327 | 58.5506 | -0.4314 | 3 | 4 | 32 | 70.31 |
|
CCC1(C)OCCNC2=NSN=C12
|
CCC1(C)OCCNc2nsnc21
| false |
CCC1(C)CCCCC2CCCC21
|
C1COCc2nsnc2N1
| 199.279 | 51.9937 | 1.6054 | 5 | 1 | 26 | 47.04 |
O=S1(=O)C=CN2C3C4NC4C=CC123
|
O=S1(=O)C=CN2C3C4NC4C=CC321
| false |
CC1(C)CCC2C3C4CC4CCC231
|
O=S1(=O)C=CN2C3C4NC4C=CC321
| 196.231 | 46.2695 | -0.8233 | 4 | 1 | 21 | 59.09 |
CC1CCON2C(=O)SC=C2C1O
|
CC1CCOn2c(csc2=O)C1O
| false |
CC1CCCC2C(C)CCC2C1C
|
O=c1scc2n1OCCCC2
| 201.247 | 48.7668 | 0.4116 | 5 | 1 | 24 | 51.46 |
CN=C1C=C(SN1OC(C)=O)C#N
|
CN=c1cc(C#N)sn1OC(C)=O
| false |
CCC1CC(CC)C(CC(C)C)C1
|
N=c1ccs[nH]1
| 197.219 | 45.772 | -0.07312 | 6 | 0 | 20 | 67.38 |
NN=C1OC(COC2CC2)=C(O)S1
|
NN=c1oc(COC2CC2)c(O)s1
| false |
CCC1CC(C)C(CCC2CC2)C1
|
N=c1oc(COC2CC2)cs1
| 202.235 | 45.8112 | 0.5001 | 6 | 2 | 23 | 80.98 |
CN(C)C(=N)CS(=O)(=O)C(O)CO
|
CN(C)C(=N)CS(=O)(=O)C(O)CO
| true |
CCC(C)C(C)(C)CC(C)C(C)C
| 210.255 | 48.2931 | -1.74923 | 5 | 3 | 27 | 101.69 |
|
C=C1C2CS(=O)(=O)C1C1COC1C2
|
C=C1C2CC3OCC3C1S(=O)(=O)C2
| false |
CC1C2CC3CCC3C1C(C)(C)C2
|
C=C1C2CC3OCC3C1S(=O)(=O)C2
| 200.259 | 48.0518 | 0.3745 | 3 | 0 | 25 | 43.37 |
CCC=CC(C=NN=C)S(C)(=O)=O
|
C=NN=CC(C=CCC)S(C)(=O)=O
| false |
CCCCC(CCCC)C(C)(C)C
| 202.279 | 56.1038 | 1.0522 | 4 | 0 | 27 | 58.86 |
|
O=C1SN(NC2CCC=C2)SC1=O
|
O=c1sn(NC2C=CCC2)sc1=O
| false |
CC1CC(CC2CCCC2)CC1C
|
O=c1sn(NC2C=CCC2)sc1=O
| 216.287 | 54.2487 | 0.5936 | 6 | 1 | 21 | 51.1 |
CC1=CCOC=C(C)C2=C1N=CS2
|
CC1=CCOC=C(C)c2scnc21
| false |
CC1CCCCC(C)C2CCCC12
|
C1=Cc2ncsc2C=COC1
| 193.271 | 55.368 | 2.9374 | 3 | 0 | 24 | 22.12 |
CC(=O)NC(=C)C=CN(N)C(N)=S
|
C=C(C=CN(N)C(N)=S)NC(C)=O
| false |
CC(C)CC(C)CCC(C)C(C)C
| 200.267 | 54.9085 | -0.4308 | 3 | 3 | 25 | 84.38 |
|
NCC(C#C)C1=CSN=C1C=NO
|
C#CC(CN)c1csnc1C=NO
| false |
CCCC1CCCC1C(CC)CC
|
c1cnsc1
| 195.247 | 52.1229 | 0.6267 | 5 | 2 | 22 | 71.5 |
CC1(OCC1O)C(N)C1=NN=CS1
|
CC1(C(N)c2nncs2)OCC1O
| false |
CC1CCC1(C)C(C)C1CCCC1
|
c1nnc(CC2CCO2)s1
| 201.251 | 47.2012 | -0.3123 | 6 | 2 | 24 | 81.26 |
CNCC1CNN=CC1S(N)(=O)=O
|
CNCC1CNN=CC1S(N)(=O)=O
| true |
CCCC1CCCCC1C(C)(C)C
|
C1=NNCCC1
| 206.271 | 50.8066 | -1.9319 | 5 | 3 | 27 | 96.58 |
CN1C2CC(C2)CC2NC2S1(=O)=O
|
CN1C2CC(CC3NC3S1(=O)=O)C2
| false |
CC1C2CC(C2)CC2CC2C1(C)C
|
O=S1(=O)NC2CC(C2)CC2NC21
| 202.279 | 48.5235 | -0.2718 | 3 | 1 | 27 | 59.32 |
O=S1(=O)CNN=C2NOC3(CC3)C12
|
O=S1(=O)CNN=C2NOC3(CC3)C21
| false |
CC1(C)CCCC2CCC3(CC3)C21
|
O=S1(=O)CNN=C2NOC3(CC3)C21
| 203.223 | 44.3312 | -1.2886 | 6 | 2 | 22 | 79.79 |
O=CC=C1C2=C(CS1(=O)=O)C=CO2
|
O=CC=C1c2occc2CS1(=O)=O
| false |
CCCC1C2CCCC2CC1(C)C
|
C=C1c2occc2CS1(=O)=O
| 198.199 | 45.3728 | 0.7478 | 4 | 0 | 19 | 64.35 |
OCC(C=CC=NO)C1=CC=CS1
|
OCC(C=CC=NO)c1cccs1
| false |
CCCCCC(CC)C1CCCC1
|
c1ccsc1
| 197.259 | 53.5643 | 1.8402 | 4 | 2 | 24 | 52.82 |
N#CC1=CC2N=C3N=NSN3C2C1
|
N#CC1=CC2N=C3N=NSN3C2C1
| true |
CCC1CC2CC3CCCC3C2C1
|
C1=CC2N=C3N=NSN3C2C1
| 191.219 | 47.61 | 1.27788 | 6 | 0 | 18 | 64.11 |
O=S1(=O)CN=C2NC3=CSC=C3C12
|
O=S1(=O)CN=C2Nc3cscc3C21
| false |
CC1(C)CCC2CC3CCCC3C21
|
O=S1(=O)CN=C2Nc3cscc3C21
| 214.271 | 51.9045 | 0.9991 | 5 | 1 | 19 | 58.53 |
OC=C1C=NC=C1C1=CC(=O)SN1
|
O=c1cc(C2=CN=CC2=CO)[nH]s1
| false |
CCC1CCCC1C1CCC(C)C1
|
C=C1C=NC=C1c1cc(=O)s[nH]1
| 194.215 | 52.1205 | 1.3036 | 4 | 2 | 19 | 65.45 |
OC1=C2CC3C4CC4CN3C2=CS1
|
Oc1scc2c1CC1C3CC3CN21
| false |
CC1CCC2C1CC1C3CC3CC21
|
c1scc2c1CC1C3CC3CN21
| 193.271 | 52.4188 | 1.8345 | 3 | 1 | 24 | 23.47 |
O=CNN1CC2C3CC3NN2C1=S
|
O=CNN1CC2C3CC3NN2C1=S
| true |
CCCC1CC2C3CC3CC2C1C
|
S=C1NCC2C3CC3NN12
| 198.251 | 49.1614 | -1.1748 | 3 | 2 | 23 | 47.61 |
NC1=C(Cl)C(=O)NC=C2N=CN=C12
|
Nc1c2ncnc-2c[nH]c(=O)c1Cl
| false |
CC1CCC2CCCC2C(C)C1C
|
O=c1ccc2ncnc-2c[nH]1
| 196.597 | 48.6971 | 0.5053 | 4 | 2 | 18 | 84.66 |
O=S1(=O)CCC2=C1C1(CCN1)C=C2
|
O=S1(=O)CCC2=C1C1(C=C2)CCN1
| false |
CC1(C)CCC2CCC3(CCC3)C21
|
O=S1(=O)CCC2=C1C1(C=C2)CCN1
| 197.259 | 49.9205 | 0.3609 | 3 | 1 | 24 | 46.17 |
N=C(CCC#C)NC1=NSC(=O)N1
|
C#CCCC(=N)Nc1nsc(=O)[nH]1
| false |
CCCCC(C)CC1CCC(C)C1
|
O=c1[nH]cns1
| 196.235 | 52.1511 | 0.63397 | 4 | 3 | 21 | 81.63 |
CNN1C(=N)CCC2(CN2)S1(=O)=O
|
CNN1C(=N)CCC2(CN2)S1(=O)=O
| true |
CCC1C(C)CCC2(CC2)C1(C)C
|
N=C1CCC2(CN2)S(=O)(=O)N1
| 204.255 | 47.5129 | -1.17683 | 5 | 3 | 25 | 95.2 |
CC1=C2NCC3(CN3C2=NS1)C=C
|
C=CC12CNc3c(nsc3C)N1C2
| false |
CCC12CCC3C(C)CCC3C1C2
|
c1snc2c1NCC1CN21
| 193.275 | 55.6147 | 1.62182 | 4 | 1 | 24 | 27.93 |
CC1(NC2CS(=O)(=O)C(=O)C12)C#N
|
CC1(C#N)NC2CS(=O)(=O)C(=O)C21
| false |
CCC1(C)CC2CC(C)(C)C(C)C21
|
O=C1C2CNC2CS1(=O)=O
| 200.219 | 43.2255 | -1.18832 | 5 | 1 | 21 | 87.03 |
CCNC1C2=C(OCC1=O)C=CS2
|
CCNC1C(=O)COc2ccsc21
| false |
CCCC1C(C)CCC2CCCC21
|
O=C1COc2ccsc2C1
| 197.259 | 51.2387 | 1.3602 | 4 | 1 | 24 | 38.33 |
NC(=CS(=O)(=O)CO)C1CC1C#C
|
C#CC1CC1C(N)=CS(=O)(=O)CO
| false |
CCC1CC1C(C)CC(C)(C)CC
|
C1CC1
| 201.247 | 48.706 | -0.5796 | 4 | 2 | 24 | 80.39 |
CNC12CS(=O)(=O)C(C=C1)C1NC21
|
CNC12C=CC(C3NC31)S(=O)(=O)C2
| false |
CCC12CCC(C3CC31)C(C)(C)C2
|
O=S1(=O)CC2C=CC1C1NC21
| 200.263 | 49.2172 | -1.3482 | 4 | 2 | 25 | 68.11 |
OCC1=C(C=CS1)C1=NC(=O)ON1
|
O=c1nc(-c2ccsc2CO)[nH]o1
| false |
CCC1CCCC1C1CCC(C)C1
|
O=c1nc(-c2ccsc2)[nH]o1
| 198.203 | 46.3595 | 0.5837 | 5 | 2 | 19 | 79.12 |
CC1C#CC=CNS(=O)(=O)CC1=O
|
CC1C#CC=CNS(=O)(=O)CC1=O
| true |
CC1CCCCCC(C)(C)CC1C
|
O=C1CC#CC=CNS(=O)(=O)C1
| 199.231 | 48.0095 | -0.3583 | 3 | 1 | 22 | 63.24 |
COCC(=NN)C1=C2CNC2=CS1
|
COCC(=NN)c1scc2c1CN2
| false |
CCCC(CC)C1CCC2CCC21
|
c1scc2c1CN2
| 197.263 | 54.2461 | 0.9828 | 5 | 2 | 24 | 59.64 |
NC1=CC2=NCC(O)C3CC3N2S1
|
NC1=CC2=NCC(O)C3CC3N2S1
| true |
CC1CC2CCC(C)C3CC3C2C1
|
C1=CC2=NCCC3CC3N2S1
| 197.263 | 51.9042 | -0.0882 | 5 | 2 | 24 | 61.85 |
CN1C2C3CC3(O)C(NC(N)=S)C12
|
CN1C2C1C(NC(N)=S)C1(O)CC21
| false |
CC(C)CC1C2C(C)C2C2CC12C
|
C1C2CC2C2NC12
| 199.279 | 52.1049 | -1.3646 | 3 | 3 | 26 | 61.29 |
CC1=CSC(COC(=O)C=O)=C1C
|
Cc1csc(COC(=O)C=O)c1C
| false |
CCC(C)CCC1CCC(C)C1C
|
c1ccsc1
| 198.243 | 49.653 | 1.60704 | 4 | 0 | 23 | 43.37 |
COC1C(CO)CCC1S(N)(=O)=O
|
COC1C(CO)CCC1S(N)(=O)=O
| true |
CCC1CCC(C(C)(C)C)C1CC
|
C1CCCC1
| 209.267 | 47.502 | -0.9392 | 4 | 2 | 28 | 89.62 |
CC1=C(O)C2=C(NCC2NN=C)S1
|
C=NNC1CNc2sc(C)c(O)c21
| false |
CCCC1CCC2CC(C)C(C)C12
|
c1cc2c(s1)NCC2
| 197.263 | 54.6362 | 1.43392 | 5 | 3 | 24 | 56.65 |
CCC1=CSC2=C1C(O)C(O)C2C
|
CCc1csc2c1C(O)C(O)C2C
| false |
CCC1CCC2C(C)C(C)C(C)C12
|
c1cc2c(s1)CCC2
| 198.287 | 53.0786 | 1.8219 | 3 | 2 | 27 | 40.46 |
CC1(N)CC1C1CC(N1)S(O)(=O)=O
|
CC1(N)CC1C1CC(S(=O)(=O)O)N1
| false |
CC(C)(C)C1CC(C2CC2(C)C)C1
|
C1CC(C2CC2)N1
| 206.267 | 47.5767 | -0.7005 | 4 | 3 | 27 | 92.42 |
CCC=CC1=C(O)C(Cl)=C(CN)O1
|
CCC=Cc1oc(CN)c(Cl)c1O
| false |
CCCCC1CC(CC)C(C)C1C
|
c1ccoc1
| 201.653 | 52.5992 | 2.5205 | 3 | 2 | 25 | 59.39 |
CN1C(=N)C=C(C=C)C(Cl)=C1CN
|
C=Cc1cc(=N)n(C)c(CN)c1Cl
| false |
CCC1CC(C)C(C)C(CC)C1C
|
N=c1cccc[nH]1
| 197.669 | 54.2601 | 1.25967 | 3 | 2 | 25 | 54.8 |
CCC1(OCC1(C)C=O)S(C)(=O)=O
|
CCC1(S(C)(=O)=O)OCC1(C)C=O
| false |
CCC1(C)CCC1(CC)C(C)(C)C
|
C1COC1
| 206.263 | 47.9888 | 0.3727 | 4 | 0 | 27 | 60.44 |
ONS(=O)(=O)C(O)CC(C=C)C#C
|
C#CC(C=C)CC(O)S(=O)(=O)NO
| false |
CCC(CC)CC(C)C(C)(C)CC
| 205.235 | 46.9858 | -0.5611 | 4 | 3 | 24 | 86.63 |
|
CC1CC2=C(N1)C1=C(NSC1=O)S2
|
CC1Cc2sc3[nH]sc(=O)c3c2N1
| false |
CC1CC2CC3CCC(C)C3C2C1
|
O=c1s[nH]c2sc3c(c12)NCC3
| 212.299 | 57.1114 | 2.0076 | 4 | 2 | 21 | 44.89 |
OC(CC(=N)N1C=C(Cl)C=N1)C#N
|
N#CC(O)CC(=N)n1cc(Cl)cn1
| false |
CCC(C)CC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 198.613 | 46.5985 | 0.63645 | 5 | 2 | 20 | 85.69 |
CC1CN2C(C2S(O)(=O)=O)C(=C)C1
|
C=C1CC(C)CN2C1C2S(=O)(=O)O
| false |
CC1CC(C)C2C(C1)C2C(C)(C)C
|
C=C1CCCN2CC12
| 203.263 | 48.7516 | 0.4805 | 3 | 1 | 26 | 57.38 |
C=C1CC2OCCNC2CS1(=O)=O
|
C=C1CC2OCCNC2CS1(=O)=O
| true |
CC1CC2CCCCC2CC1(C)C
|
C=C1CC2OCCNC2CS1(=O)=O
| 203.263 | 49.0745 | -0.3244 | 4 | 1 | 26 | 55.4 |
OC(CN1NCCNC1=S)C1CN1
|
OC(CN1NCCNC1=S)C1CN1
| true |
CC(CC1CCCCC1C)C1CC1
|
S=C1NCCNN1CCC1CN1
| 202.283 | 53.1069 | -1.9862 | 4 | 4 | 27 | 69.47 |
CC#CCCC(O)C1=NC(C)=NS1
|
CC#CCCC(O)c1nc(C)ns1
| false |
CCCCCC(C)C1CCC(C)C1
|
c1ncsn1
| 196.275 | 52.2898 | 1.68342 | 4 | 1 | 25 | 46.01 |
CC1C2NC(=N)CN1C1=C2C=NS1
|
CC1C2NC(=N)CN1c1sncc12
| false |
CC1CC2C(C)C(C1)C1CCCC21
|
N=C1CN2CC(N1)c1cnsc12
| 194.263 | 52.5254 | 0.97317 | 4 | 2 | 23 | 52.01 |
CC1NC2(C1C)C(O)COS2(=O)=O
|
CC1NC2(C(O)COS2(=O)=O)C1C
| false |
CC1CC2(C(C)CCC2(C)C)C1C
|
O=S1(=O)OCCC12CCN2
| 207.251 | 45.3713 | -0.9686 | 5 | 2 | 26 | 75.63 |
CC1=CC2(COS2(=O)=O)CC(=O)N1
|
CC1=CC2(COS2(=O)=O)CC(=O)N1
| true |
CC1CC(C)CC2(CCC2(C)C)C1
|
O=C1CC2(C=CN1)COS2(=O)=O
| 203.219 | 44.1195 | -0.4911 | 4 | 1 | 22 | 72.47 |
CN1NCC(=C)OCCCNC1=S
|
C=C1CNN(C)C(=S)NCCCO1
| false |
CC1CCCCCC(C)C(C)CC1
|
C=C1CNNC(=S)NCCCO1
| 201.295 | 56.0754 | 0.2313 | 3 | 2 | 28 | 36.53 |
CCONC1=NC=C(N)C(C)=C1Cl
|
CCONc1ncc(N)c(C)c1Cl
| false |
CCCCC1CCC(C)C(C)C1C
|
c1ccncc1
| 201.657 | 53.6451 | 1.98902 | 4 | 2 | 25 | 60.17 |
CS(=O)(=O)C1C2CON=C(N)C12O
|
CS(=O)(=O)C1C2CON=C(N)C21O
| false |
CC1CCCC2C(C(C)(C)C)C12C
|
C1=NOCC2CC12
| 206.223 | 44.646 | -1.9371 | 6 | 2 | 23 | 101.98 |
CC=C1C(=C)C(=C)CNCS1(=O)=O
|
C=C1CNCS(=O)(=O)C(=CC)C1=C
| false |
CCC1C(C)C(C)CCCC1(C)C
|
C=C1CNCS(=O)(=O)C(=C)C1=C
| 199.275 | 53.8265 | 0.9781 | 3 | 1 | 26 | 46.17 |
NC(=S)N1C=CC=C1C1OC1C=O
|
NC(=S)n1cccc1C1OC1C=O
| false |
CCC1CC1C1CCCC1C(C)C
|
c1c[nH]c(C2CO2)c1
| 196.231 | 50.2934 | 0.2186 | 4 | 1 | 21 | 60.55 |
CC12NC1C(C#C)C1C2OS1(=O)=O
|
C#CC1C2NC2(C)C2OS(=O)(=O)C12
| false |
CCC1C2C(CC2(C)C)C2(C)CC12
|
O=S1(=O)OC2C3NC3CC21
| 199.231 | 45.2325 | -0.9229 | 4 | 1 | 22 | 65.31 |
CC=C1CC2(C)C(C#N)C1S2(=O)=O
|
CC=C1CC2(C)C(C#N)C1S2(=O)=O
| true |
CCC1CC2(C)C(CC)C1C2(C)C
|
C=C1CC2CC1S2(=O)=O
| 197.259 | 48.5898 | 1.03188 | 3 | 0 | 24 | 57.93 |
COC(C)C(C)(O)C(=O)S(C)(=O)=O
|
COC(C)C(C)(O)C(=O)S(C)(=O)=O
| true |
CCC(C)C(C)(C)C(C)C(C)(C)C
| 210.251 | 46.9456 | -0.6565 | 5 | 1 | 27 | 80.67 |
|
C=C1CNN=C2CC3=C(SC=N3)C12
|
C=C1CNN=C2Cc3ncsc3C12
| false |
CC1CCCC2CC3CCCC3C12
|
C=C1CNN=C2Cc3ncsc3C12
| 191.259 | 53.1367 | 1.2982 | 4 | 1 | 22 | 37.28 |
CC(C)OS(=O)(=O)ON=C(C)C#C
|
C#CC(C)=NOS(=O)(=O)OC(C)C
| false |
CCC(C)CCC(C)(C)CC(C)C
| 205.235 | 48.1678 | 0.6819 | 5 | 0 | 24 | 64.96 |
|
NS(=O)(=O)C1(O)CC(O)(CC=C)C1
|
C=CCC1(O)CC(O)(S(N)(=O)=O)C1
| false |
CCCC1(C)CC(C)(C(C)(C)C)C1
|
C1CCC1
| 207.251 | 47.0548 | -0.9355 | 4 | 3 | 26 | 100.62 |
NCC12OS(=O)(=O)C(O)C1=CC=C2
|
NCC12C=CC=C1C(O)S(=O)(=O)O2
| false |
CCC12CCCC1C(C)C(C)(C)C2
|
O=S1(=O)CC2=CC=CC2O1
| 203.219 | 45.02 | -1.1415 | 5 | 2 | 22 | 89.62 |
CC=C1CC(CCS1(=O)=O)=C(C)C
|
CC=C1CC(=C(C)C)CCS1(=O)=O
| false |
CCC1CC(C(C)C)CCC1(C)C
|
C=C1CCS(=O)(=O)C(=C)C1
| 200.303 | 55.1518 | 2.4352 | 2 | 0 | 29 | 34.14 |
OC(CNC(=O)C1=CN=CS1)C#C
|
C#CC(O)CNC(=O)c1cncs1
| false |
CCC(C)CCC(C)C1CCCC1
|
c1cscn1
| 196.231 | 49.287 | -0.133 | 4 | 2 | 21 | 62.22 |
CCC(C)(C(C)C#C)S(=O)(=O)C=O
|
C#CC(C)C(C)(CC)S(=O)(=O)C=O
| false |
CCC(C)C(C)(CC)C(C)(C)CC
| 202.275 | 52.3633 | 1.0294 | 3 | 0 | 27 | 51.21 |
|
C=CC1C(CC#C)C1C1=NN=NS1
|
C#CCC1C(C=C)C1c1nnns1
| false |
CCCC1C(CC)C1C1CCCC1
|
C1CC1c1nnns1
| 191.259 | 51.072 | 1.472 | 4 | 0 | 22 | 38.67 |
CC1=COC(=C1N)C1=CNC(=N)S1
|
Cc1coc(-c2c[nH]c(=N)s2)c1N
| false |
CC1CCC(C2CCC(C)C2C)C1
|
N=c1[nH]cc(-c2ccco2)s1
| 195.247 | 51.3758 | 1.70629 | 4 | 3 | 22 | 78.8 |
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