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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1NC2=C(C)SC=C2C=NO1
|
CN=C1Nc2c(csc2C)C=NO1
| false |
CCC1CCCC2CCC(C)C2C1
|
N=C1Nc2cscc2C=NO1
| 195.247 | 54.7167 | 1.81832 | 4 | 1 | 22 | 45.98 |
O=S1(=O)NOCC2=C1CCC1CC21
|
O=S1(=O)NOCC2=C1CCC1CC21
| true |
CC1(C)CCCC2C3CC3CCC21
|
O=S1(=O)NOCC2=C1CCC1CC21
| 201.247 | 45.8645 | 0.535 | 3 | 1 | 24 | 55.4 |
NC=NNCC1(O)CC=CS1(=O)=O
|
NC=NNCC1(O)CC=CS1(=O)=O
| true |
CCCCCC1(C)CCCC1(C)C
|
O=S1(=O)C=CCC1
| 205.239 | 48.3087 | -1.5012 | 5 | 3 | 24 | 104.78 |
CN1C2C(O)S(=O)(=O)N(N)CC12C
|
CN1C2C(O)S(=O)(=O)N(N)CC21C
| false |
CC1CC2(C)C(C)C2C(C)C1(C)C
|
O=S1(=O)CC2NC2CN1
| 207.255 | 45.776 | -2.1034 | 5 | 2 | 26 | 86.64 |
CC1=C(Cl)C(N)=CC(C=C1O)=NN
|
Cc1c(O)cc(=NN)cc(N)c1Cl
| false |
CCC1CC(C)C(C)C(C)C(C)C1
|
N=c1cccccc1
| 199.641 | 52.0166 | 0.71062 | 4 | 3 | 23 | 84.63 |
CC(C)(CO)C#CC1CCS1(=O)=O
|
CC(C)(C#CC1CCS1(=O)=O)CO
| false |
CCC(C)(C)CCC1CCC1(C)C
|
O=S1(=O)CCC1
| 202.275 | 50.8346 | 0.1954 | 3 | 1 | 27 | 54.37 |
CC(ON=C)C(C=C)S(=O)(=O)NO
|
C=CC(C(C)ON=C)S(=O)(=O)NO
| false |
CCCC(C)C(CC)C(C)(C)CC
| 208.239 | 47.923 | -0.1297 | 5 | 2 | 25 | 87.99 |
|
CC1(COS(=O)(=O)C1(O)C=C)C#C
|
C#CC1(C)COS(=O)(=O)C1(O)C=C
| false |
CCC1(C)CCC(C)(C)C1(C)CC
|
O=S1(=O)CCCO1
| 202.231 | 46.9586 | -0.1395 | 4 | 1 | 23 | 63.6 |
CC1CC1N(C)C1=NSC(C=C)=N1
|
C=Cc1nc(N(C)C2CC2C)ns1
| false |
CCC1CCC(C(C)C2CC2C)C1
|
c1nc(NC2CC2)ns1
| 195.291 | 55.972 | 2.0257 | 4 | 0 | 26 | 29.02 |
ON=CC1NC(=S)N2CC(C=O)C12
|
O=CC1CN2C(=S)NC(C=NO)C12
| false |
CCCC1CC(C)C2CC(CC)C12
|
S=C1NCC2CCN12
| 199.235 | 49.8482 | -0.7976 | 4 | 2 | 22 | 64.93 |
CCC1=C(CC#C)CC2=C1SN=N2
|
C#CCC1=C(CC)c2snnc2C1
| false |
CCCC1CC2CCCC2C1CC
|
C1=Cc2snnc2C1
| 190.271 | 54.274 | 2.2811 | 3 | 0 | 23 | 25.78 |
C=CCS(=O)(=O)COC=NNC=N
|
C=CCS(=O)(=O)COC=NNC=N
| true |
CCCCCCCC(C)(C)CCC
| 205.239 | 50.3472 | -0.29873 | 5 | 2 | 24 | 91.61 |
|
CC1CCC=CC2=NSC=C2C1=C
|
C=C1c2csnc2C=CCCC1C
| false |
CC1CCCCC2CCCC2C1C
|
C=C1CCCC=Cc2nscc21
| 191.299 | 58.58 | 3.5994 | 2 | 0 | 26 | 12.89 |
CC=CC1NN(C)C(=S)NC1=CC
|
CC=CC1NN(C)C(=S)NC1=CC
| true |
CCCC1CC(C)C(C)CC1CC
|
C=C1CNNC(=S)N1
| 197.307 | 58.9914 | 1.1594 | 2 | 2 | 28 | 27.3 |
CN=C1N(CCO)SN=C1C1CO1
|
CN=c1c(C2CO2)nsn1CCO
| false |
CCCC1CCC(C2CC2)C1CC
|
N=c1[nH]snc1C1CO1
| 201.251 | 47.3698 | -0.4613 | 6 | 1 | 24 | 62.94 |
CNC(C)CC(=O)NCS(C)(=O)=O
|
CNC(C)CC(=O)NCS(C)(=O)=O
| true |
CCC(C)CC(C)CCC(C)(C)C
| 208.283 | 50.9922 | -0.8973 | 4 | 2 | 29 | 75.27 |
|
OCC(=O)CCC1=C(CO)N=CS1
|
O=C(CO)CCc1scnc1CO
| false |
CCC(C)CCC1CCCC1CC
|
c1cscn1
| 201.247 | 48.4506 | 0.1294 | 5 | 2 | 24 | 70.42 |
O=S1(=O)NN=C2OC3OC12CC=C3
|
O=S1(=O)NN=C2OC3C=CCC21O3
| false |
CC1(C)CCC2CC3CCCC21C3
|
O=S1(=O)NN=C2OC3C=CCC21O3
| 202.191 | 41.9365 | -0.738 | 5 | 1 | 19 | 76.99 |
CC(=CC#CCO)C1NCS1(=O)=O
|
CC(=CC#CCO)C1NCS1(=O)=O
| true |
CCCCCC(C)C1CCC1(C)C
|
O=S1(=O)CNC1
| 201.247 | 49.3293 | -0.77 | 4 | 2 | 24 | 66.4 |
OCC(=C)C1=CSC=C1C#CC=O
|
C=C(CO)c1cscc1C#CC=O
| false |
CCCCC1CCCC1C(C)CC
|
c1ccsc1
| 192.239 | 53.3808 | 1.304 | 3 | 1 | 21 | 37.3 |
OC12CC1NC(C=C2)S(=O)(=O)C#N
|
N#CS(=O)(=O)C1C=CC2(O)CC2N1
| false |
CCC(C)(C)C1CCC2(C)CC2C1
|
C1=CC2CC2NC1
| 200.219 | 43.9513 | -1.12882 | 5 | 2 | 21 | 90.19 |
CN(C)N=C1CC(O)C2=C1N=NS2
|
CN(C)N=C1CC(O)c2snnc21
| false |
CC(C)CC1CC(C)C2CCCC12
|
N=C1CCc2snnc21
| 198.251 | 49.7098 | 0.2409 | 6 | 1 | 23 | 61.61 |
CN1CCC=CCS(=O)(=O)C1(C)C
|
CN1CCC=CCS(=O)(=O)C1(C)C
| true |
CC1CCCCCC(C)(C)C1(C)C
|
O=S1(=O)CC=CCCNC1
| 203.307 | 54.2528 | 1.029 | 3 | 0 | 30 | 37.38 |
CC1CC2CON=CCNC(=S)N12
|
CC1CC2CON=CCNC(=S)N12
| true |
CC1CCCCCCC2CC(C)C12
|
S=C1NCC=NOCC2CCN12
| 199.279 | 54.7507 | 0.3397 | 3 | 1 | 26 | 36.86 |
CC1C2=C(CC(O)C1=C)OC(=O)S2
|
C=C1C(O)Cc2oc(=O)sc2C1C
| false |
CC1CC2CC(C)C(C)C(C)C2C1
|
C=C1CCc2oc(=O)sc2C1
| 198.243 | 50.1208 | 1.278 | 4 | 1 | 23 | 50.44 |
CN1N=C(SC1=N)C(C)(C)CCO
|
Cn1nc(C(C)(C)CCO)sc1=N
| false |
CCCC(C)(C)C1CC(C)C(C)C1
|
N=c1[nH]ncs1
| 201.295 | 51.6685 | 0.62107 | 5 | 2 | 28 | 61.9 |
NN=C1CC=C2C1CN(O)S2(=O)=O
|
NN=C1CC=C2C1CN(O)S2(=O)=O
| true |
CCC1CCC2C1CC(C)C2(C)C
|
N=C1CC=C2C1CNS2(=O)=O
| 203.223 | 45.2247 | -0.7605 | 5 | 2 | 22 | 95.99 |
C=C(C=O)S(=O)(=O)NC1=CC=CC1
|
C=C(C=O)S(=O)(=O)NC1=CC=CC1
| true |
CCC(C)C(C)(C)CC1CCCC1
|
C1=CCC=C1
| 199.231 | 49.0995 | 0.4622 | 3 | 1 | 22 | 63.24 |
CCN1SC(C(C)=CC)=C(N)C1=O
|
CC=C(C)c1sn(CC)c(=O)c1N
| false |
CCC(C)C1CC(CC)C(C)C1C
|
O=c1ccs[nH]1
| 198.291 | 57.9904 | 1.9351 | 4 | 1 | 27 | 48.02 |
C=C1CON2SC(=O)C(C3CO3)=C12
|
C=C1COn2sc(=O)c(C3CO3)c21
| false |
CC1CC2CCC(C)C2C1C1CC1
|
C=C1COn2sc(=O)c(C3CO3)c21
| 197.215 | 47.753 | 0.4365 | 5 | 0 | 20 | 43.76 |
CC1=CC(OC1)C1=NN=C(CN)S1
|
CC1=CC(c2nnc(CN)s2)OC1
| false |
CCC1CCC(C2CCC(C)C2)C1
|
C1=CC(c2nncs2)OC1
| 197.263 | 50.2504 | 1.0144 | 5 | 1 | 24 | 61.03 |
CC1(C)NC2(CC(C2)S1(=O)=O)C#N
|
CC1(C)NC2(C#N)CC(C2)S1(=O)=O
| false |
CCC12CC(C1)C(C)(C)C(C)(C)C2
|
O=S1(=O)CNC2CC1C2
| 200.263 | 47.5005 | 0.16528 | 4 | 1 | 25 | 69.96 |
CC1C(O)C11C2(CO2)COS1(=O)=O
|
CC1C(O)C12C1(CO1)COS2(=O)=O
| false |
CC1C(C)C12C(C)(C)CCC21CC1
|
O=S1(=O)OCC2(CO2)C12CC2
| 206.219 | 41.4566 | -1.1352 | 5 | 1 | 23 | 76.13 |
OC1CC1NS(=O)(=O)C1=CC=NS1
|
O=S(=O)(NC1CC1O)c1ccns1
| false |
CC1CC1CC(C)(C)C1CCCC1
|
O=S(=O)(NC1CC1)c1ccns1
| 220.275 | 46.8473 | -0.4454 | 5 | 2 | 21 | 79.29 |
NC(=S)NC(=O)C1(O)C2OC=CC12
|
NC(=S)NC(=O)C1(O)C2C=COC21
| false |
CC(C)CC(C)C1(C)C2CCCC21
|
C1=CC2CC2O1
| 200.219 | 47.3809 | -1.3804 | 4 | 3 | 21 | 84.58 |
CCC(CC#C)C(O)C1=NN=NS1
|
C#CCC(CC)C(O)c1nnns1
| false |
CCCC(CC)C(C)C1CCCC1
|
c1nnns1
| 197.263 | 49.8948 | 1.016 | 5 | 1 | 24 | 58.9 |
O=C1CS(=O)(=O)OCC2=CC=CC12
|
O=C1CS(=O)(=O)OCC2=CC=CC12
| true |
CC1CC(C)(C)CCC2CCCC12
|
O=C1CS(=O)(=O)OCC2=CC=CC12
| 200.215 | 45.4588 | 0.0279 | 4 | 0 | 21 | 60.44 |
CC(C#C)C1=C(C)OC(C#N)=C1Cl
|
C#CC(C)c1c(C)oc(C#N)c1Cl
| false |
CCC(C)C1C(C)CC(CC)C1C
|
c1ccoc1
| 193.633 | 50.418 | 2.8498 | 2 | 0 | 21 | 36.93 |
CCC(=CC)C1=CSC(C)=C1C=O
|
CC=C(CC)c1csc(C)c1C=O
| false |
CCC(CC)C1CCC(C)C1CC
|
c1ccsc1
| 194.299 | 58.3855 | 3.68232 | 2 | 0 | 27 | 17.07 |
CN(C)CC(O)S(=O)(=O)N(C)C=N
|
CN(C)CC(O)S(=O)(=O)N(C)C=N
| true |
CCC(C)C(C)(C)C(C)CC(C)C
| 209.271 | 50.0273 | -1.26493 | 5 | 2 | 28 | 84.7 |
|
CC12OC1C=NNCC#CS2(=O)=O
|
CC12OC1C=NNCC#CS2(=O)=O
| true |
CC1(C)CCCCCCC2CC21C
|
O=S1(=O)C#CCNN=CC2OC21
| 200.219 | 46.4685 | -0.9339 | 5 | 1 | 21 | 71.06 |
CNC1(CNC(=S)NC1)C(C)OC
|
CNC1(C(C)OC)CNC(=S)NC1
| false |
CCC(C)C1(CC)CCC(C)CC1
|
S=C1NCCCN1
| 203.311 | 56.8651 | -0.5428 | 3 | 3 | 30 | 45.32 |
CCC1=NNC(=O)C2=C1S(=O)(=O)N2
|
CCc1n[nH]c(=O)c2c1S(=O)(=O)N2
| false |
CCC1CCC(C)C2CC(C)(C)C12
|
O=c1[nH]ncc2c1NS2(=O)=O
| 201.207 | 45.0442 | -0.5535 | 4 | 2 | 20 | 91.92 |
CNN1C(=S)NOC(C)(C=C)C1=N
|
C=CC1(C)ONC(=S)N(NC)C1=N
| false |
CCC1C(C)CCC(C)(CC)C1C
|
N=C1CONC(=S)N1
| 200.267 | 54.0461 | 0.16447 | 4 | 3 | 25 | 60.38 |
COC1=C(N)SC2=C1OC(=C)C2=C
|
C=c1oc2c(OC)c(N)sc2c1=C
| false |
CCC1C(C)CC2C(C)C(C)CC12
|
C=c1oc2ccsc2c1=C
| 195.243 | 55.3494 | 0.9057 | 4 | 1 | 22 | 48.39 |
OC1=CC2=CSC=C2N1N=CC=O
|
O=CC=Nn1c(O)cc2cscc21
| false |
CCCCC1C(C)CC2CCCC21
|
c1cc2cscc2[nH]1
| 194.215 | 51.4338 | 1.4412 | 5 | 1 | 19 | 54.59 |
NN1C2COC(=NO)C2CS1(=O)=O
|
NN1C2COC(=NO)C2CS1(=O)=O
| true |
CCC1CCC2C1CC(C)(C)C2C
|
N=C1OCC2NS(=O)(=O)CC12
| 207.211 | 42.2647 | -1.6918 | 6 | 2 | 22 | 105.22 |
CC1NC2C1ONC(=S)NC2C#C
|
C#CC1NC(=S)NOC2C(C)NC12
| false |
CCC1CC(C)CCC2C(C)CC12
|
S=C1NCC2NCC2ON1
| 197.263 | 52.7491 | -0.8736 | 3 | 3 | 24 | 45.32 |
CC1=CC(Cl)=C(OC2=COC=N2)O1
|
Cc1cc(Cl)c(Oc2cocn2)o1
| false |
CC1CC(C)C(CC2CCCC2)C1
|
c1coc(Oc2cocn2)c1
| 199.593 | 45.032 | 3.02172 | 4 | 0 | 19 | 48.4 |
OCS(=O)(=O)CC(=C)C#CCC=C
|
C=CCC#CC(=C)CS(=O)(=O)CO
| false |
CCCCCC(C)CC(C)(C)CC
| 200.259 | 52.6026 | 0.4867 | 3 | 1 | 25 | 54.37 |
|
COC1CS(=O)(=O)CC11OCC1=O
|
COC1CS(=O)(=O)CC12OCC2=O
| false |
CCC1CC(C)(C)CC12CCC2C
|
O=C1COC12CCS(=O)(=O)C2
| 206.219 | 43.1408 | -1.2321 | 5 | 0 | 23 | 69.67 |
CC1C2ON=CC3C2CC3S1(=O)=O
|
CC1C2ON=CC3C2CC3S1(=O)=O
| true |
CC1C2CCCC3C2CC3C1(C)C
|
O=S1(=O)CC2ON=CC3C2CC31
| 201.247 | 47.1318 | 0.1926 | 4 | 0 | 24 | 55.73 |
O=CCS(=O)(=O)NN1CC=CC1=O
|
O=CCS(=O)(=O)NN1CC=CC1=O
| true |
CCCC(C)(C)CC1CCCC1C
|
O=C1C=CCN1
| 204.207 | 43.8395 | -1.5819 | 4 | 1 | 21 | 83.55 |
O=C1OC2=CN=C(S2)C(=O)CC#C1
|
O=C1C#CCC(=O)c2ncc(s2)O1
| false |
CC1CCCC(C)C2CCC(C1)C2
|
O=C1C#CCC(=O)c2ncc(s2)O1
| 193.183 | 44.4725 | 0.6383 | 5 | 0 | 16 | 56.26 |
CCC1(CO)C(C)N1NS(N)(=O)=O
|
CCC1(CO)C(C)N1NS(N)(=O)=O
| true |
CCC1(CC)C(C)C1CC(C)(C)C
|
C1CN1
| 209.271 | 47.6517 | -1.4603 | 4 | 3 | 28 | 95.43 |
CC(C)COCC1OC1S(O)(=O)=O
|
CC(C)COCC1OC1S(=O)(=O)O
| false |
CC(C)CCCC1CC1C(C)(C)C
|
C1CO1
| 210.251 | 45.8666 | 0.2717 | 4 | 1 | 27 | 76.13 |
OCC1C(OC2=C1N=CS2)=CC#N
|
N#CC=C1Oc2scnc2C1CO
| false |
CCCC1CC2CCCC2C1CC
|
C=C1Cc2ncsc2O1
| 194.215 | 46.2648 | 1.01888 | 5 | 1 | 19 | 66.14 |
NCC1(CC2=C1C(=N)SN2)C1CN1
|
N=c1s[nH]c2c1C(CN)(C1CN1)C2
| false |
CCC1(C2CC2)CC2CCC(C)C21
|
N=c1s[nH]c2c1C(C1CN1)C2
| 196.279 | 50.7515 | -0.71993 | 4 | 4 | 25 | 87.6 |
CC1NN(C)S(=O)(=O)C11CNN=C1
|
CC1NN(C)S(=O)(=O)C12C=NNC2
| false |
CC1CC(C)C2(CCCC2)C1(C)C
|
O=S1(=O)NNCC12C=NNC2
| 204.255 | 48.5062 | -1.5175 | 5 | 2 | 25 | 73.8 |
NC1C2OC(=O)N3C12CNS3(=O)=O
|
NC1C2OC(=O)N3C12CNS3(=O)=O
| true |
CC1CC2C(C)C23CCC(C)(C)C13
|
O=C1OC2CC23CNS(=O)(=O)N13
| 205.195 | 39.7369 | -2.2651 | 5 | 2 | 20 | 101.73 |
CC12C=CCNC1C1OC1S2(=O)=O
|
CC12C=CCNC1C1OC1S2(=O)=O
| true |
CC1(C)C2CC2C2CCCCC21C
|
O=S1(=O)C2C=CCNC2C2OC21
| 201.247 | 46.9165 | -0.5736 | 4 | 1 | 24 | 58.7 |
OC1CC(=CC(=C1)C#N)S(O)(=O)=O
|
N#CC1=CC(O)CC(S(=O)(=O)O)=C1
| false |
CCC1CC(C)CC(C(C)(C)C)C1
|
C1=CCCC=C1
| 201.203 | 43.9514 | -0.02732 | 4 | 2 | 20 | 98.39 |
CCC1C2CC1C(C2)=NNC(N)=S
|
CCC1C2CC(=NNC(N)=S)C1C2
| false |
CCC1C2CC(CCC(C)C)C1C2
|
N=C1CC2CC1C2
| 197.307 | 57.3511 | 1.2416 | 2 | 2 | 28 | 50.41 |
COCC1=C(NC(N)=S)C(Cl)=CS1
|
COCc1scc(Cl)c1NC(N)=S
| false |
CCCC1CCC(C)C1CC(C)C
|
c1ccsc1
| 236.749 | 60.4501 | 2.2034 | 3 | 2 | 22 | 47.28 |
O=CC1OC2CC2C1C1=NSN=C1
|
O=CC1OC2CC2C1c1cnsn1
| false |
CCC1CC2CC2C1C1CCCC1
|
c1nsnc1C1COC2CC21
| 196.231 | 45.482 | 0.6079 | 5 | 0 | 21 | 52.08 |
CC1=C2N(C=C(Cl)C=CC2=O)N=N1
|
Cc1nnn2cc(Cl)ccc(=O)c12
| false |
CC1CCC(C)C2C(C)CCC2C1
|
O=c1ccccn2nncc12
| 195.609 | 49.004 | 1.05132 | 4 | 0 | 19 | 47.26 |
NC(=S)NN1C2C=CC3=CCCC123
|
NC(=S)NN1C2C=CC3=CCCC321
| false |
CC(C)CC1C2CCC3CCCC321
|
C1=CC2NC23CCC=C13
| 193.275 | 54.7361 | 0.4476 | 2 | 2 | 24 | 41.06 |
CC1=C(Cl)C=C(N1)C1=CCC(=N)N1
|
Cc1[nH]c(C2=CCC(=N)N2)cc1Cl
| false |
CC1CCC(C2CC(C)C(C)C2)C1
|
N=C1CC=C(c2ccc[nH]2)N1
| 195.653 | 53.9961 | 2.28799 | 1 | 3 | 23 | 51.67 |
OCC(=O)CCS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)CCC(=O)CO
| false |
CCCCC(C)(C)CCC(C)CC
| 205.235 | 47.3323 | -1.5095 | 4 | 2 | 24 | 83.47 |
|
CCS(=O)(=O)CNC1C(O)C1OC
|
CCS(=O)(=O)CNC1C(O)C1OC
| true |
CCC1C(C)C1CCC(C)(C)CC
|
C1CC1
| 209.267 | 48.0553 | -1.2737 | 5 | 2 | 28 | 75.63 |
NC1COC2=CNC(=S)NCC2C1
|
NC1COC2=CNC(=S)NCC2C1
| true |
CC1CCC2CCC(C)CC2CC1
|
S=C1NC=C2OCCCC2CN1
| 199.279 | 53.8538 | -0.3307 | 3 | 3 | 26 | 59.31 |
CC1=C(SC(=O)N1)C1C2CC1OC2
|
Cc1[nH]c(=O)sc1C1C2COC1C2
| false |
CC1CC(C)C(C2C3CCC2C3)C1
|
O=c1[nH]cc(C2C3COC2C3)s1
| 197.259 | 50.2647 | 1.24712 | 3 | 1 | 24 | 42.09 |
CCOC(C)(CO)CCS(N)(=O)=O
|
CCOC(C)(CO)CCS(N)(=O)=O
| true |
CCCC(C)(CC)CCC(C)(C)C
| 211.283 | 49.708 | -0.5475 | 4 | 2 | 30 | 89.62 |
|
NN1C2C(CC(=N)NC2=C)S1(=O)=O
|
C=C1NC(=N)CC2C1N(N)S2(=O)=O
| false |
CC1CC(C)C2C(C)C(C)(C)C2C1
|
C=C1NC(=N)CC2C1NS2(=O)=O
| 202.239 | 47.1416 | -1.27303 | 4 | 3 | 23 | 99.28 |
NC(=S)N1N=CC2=C1NC(C2)C#C
|
C#CC1Cc2cnn(C(N)=S)c2N1
| false |
CCC1CC2CCC(C(C)C)C2C1
|
c1n[nH]c2c1CCN2
| 192.247 | 54.3581 | -0.0554 | 4 | 2 | 21 | 55.87 |
O=S1(=O)CN2CC3NCC4C(C24)C13
|
O=S1(=O)CN2CC3NCC4C(C42)C31
| false |
CC1(C)CC2CC3CCC4C2C4C31
|
O=S1(=O)CN2CC3NCC4C(C42)C31
| 200.263 | 46.8395 | -1.3571 | 4 | 1 | 25 | 49.41 |
CC12C(CC(N)=O)C1COS2(=O)=O
|
CC12C(COS1(=O)=O)C2CC(N)=O
| false |
CC(C)CC1C2CCC(C)(C)C21C
|
O=S1(=O)OCC2CC21
| 205.235 | 44.0682 | -0.7735 | 4 | 1 | 24 | 86.46 |
CN(C)C(NC=C)=NC1=CSC=N1
|
C=CNC(=Nc1cscn1)N(C)C
| false |
CCCC(CC1CCCC1)C(C)C
|
c1cscn1
| 196.279 | 56.2287 | 1.4253 | 3 | 1 | 25 | 40.52 |
COCC1OC1C1=C(O)C(Cl)=CN1
|
COCC1OC1c1[nH]cc(Cl)c1O
| false |
CCCC1CC1C1CCC(C)C1C
|
c1c[nH]c(C2CO2)c1
| 203.625 | 46.9575 | 1.46 | 3 | 2 | 23 | 57.78 |
CC(C#C)C1CS(=O)(=O)C=C(N)N1
|
C#CC(C)C1CS(=O)(=O)C=C(N)N1
| false |
CCC(C)C1CC(C)CC(C)(C)C1
|
O=S1(=O)C=CNCC1
| 200.263 | 50.9779 | -0.6001 | 4 | 2 | 25 | 72.19 |
O=S1(=O)N=CN2C3CC(CC12)C=C3
|
O=S1(=O)N=CN2C3C=CC(C3)CC21
| false |
CC1(C)CCC2C3CCC(C3)CC21
|
O=S1(=O)N=CN2C3C=CC(C3)CC21
| 198.247 | 48.6908 | 0.3346 | 3 | 0 | 23 | 49.74 |
CC(C)C1(O)CS(=O)(=O)NC1C#N
|
CC(C)C1(O)CS(=O)(=O)NC1C#N
| true |
CCC1CC(C)(C)CC1(C)C(C)C
|
O=S1(=O)CCCN1
| 204.251 | 46.1113 | -0.80132 | 4 | 2 | 25 | 90.19 |
CC1ON=C2C1NC(=S)N2CC#N
|
CC1ON=C2C1NC(=S)N2CC#N
| true |
CCCC1C(C)CC2C(C)CCC12
|
S=C1NC2=NOCC2N1
| 196.235 | 49.8227 | -0.19912 | 4 | 1 | 21 | 60.65 |
COC1=CSN(CCN2CC2)C1=N
|
COc1csn(CCN2CC2)c1=N
| false |
CCC1CCC(CCC2CC2)C1C
|
N=c1ccsn1CCN1CC1
| 199.279 | 51.1557 | 0.35327 | 5 | 1 | 26 | 41.02 |
CC1=NSN=C1NCC1CCC1N
|
Cc1nsnc1NCC1CCC1N
| false |
CC1CCCC1CCC1CCC1C
|
c1nsnc1NCC1CCC1
| 198.295 | 53.8351 | 0.99572 | 5 | 2 | 27 | 63.83 |
CC1=CC2=NCC3=C(C=NS3)N2N1
|
CC1=CC2=NCc3sncc3N2N1
| false |
CC1CC2CCC3CCCC3C2C1
|
C1=CC2=NCc3sncc3N2N1
| 192.247 | 52.6247 | 1.2836 | 5 | 1 | 21 | 40.52 |
O=S1(=O)CC(=CO1)C#CC#CC#N
|
N#CC#CC#CC1=COS(=O)(=O)C1
| false |
CCCCCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 193.183 | 44.1198 | -0.23932 | 4 | 0 | 16 | 67.16 |
CC(C)C(O)C(C)(O)C1=NC=NS1
|
CC(C)C(O)C(C)(O)c1ncns1
| false |
CC(C)C(C)C(C)(C)C1CCCC1
|
c1ncsn1
| 202.279 | 50.3246 | 0.7625 | 5 | 2 | 27 | 66.24 |
CCC1(OS(=O)(=O)N(N)C1=C)C=C
|
C=CC1(CC)OS(=O)(=O)N(N)C1=C
| false |
CCC1(CC)CC(C)(C)C(C)C1C
|
C=C1COS(=O)(=O)N1
| 204.251 | 48.3902 | 0.2856 | 4 | 1 | 25 | 72.63 |
CC(=C)N1SC(=NN)N=C1OC=C
|
C=COc1nc(=NN)sn1C(=C)C
| false |
CCCC1CC(CC)CC1C(C)C
|
N=c1nc[nH]s1
| 198.251 | 51.6834 | 0.7319 | 6 | 1 | 23 | 65.43 |
CC1=CC=C2NNC(=S)NNC2=C1
|
Cc1ccc2[nH][nH]c(=S)[nH][nH]c2c1
| false |
CC1CCC2CCC(C)CC2CC1
|
S=c1[nH][nH]c2ccccc2[nH][nH]1
| 194.263 | 54.5498 | 2.31451 | 1 | 4 | 23 | 63.16 |
NN=C1SC2=C(S1)C(CCO2)C=C
|
C=CC1CCOc2sc(=NN)sc21
| false |
CCC1CC2CCCC(CC)C2C1
|
N=c1sc2c(s1)OCCC2
| 214.315 | 54.9964 | 1.6361 | 5 | 1 | 23 | 47.61 |
CCC1NC1C(=C(C)C)S(O)(=O)=O
|
CCC1NC1C(=C(C)C)S(=O)(=O)O
| false |
CCC1CC1C(C(C)C)C(C)(C)C
|
C1CN1
| 205.279 | 50.9253 | 0.9185 | 3 | 2 | 28 | 76.31 |
CC1NC1C1=C(C)SC(NC=N)=C1
|
Cc1sc(NC=N)cc1C1NC1C
| false |
CCCC1CC(C)C(C2CC2C)C1
|
c1cc(C2CN2)cs1
| 195.291 | 56.8011 | 2.10829 | 3 | 3 | 26 | 57.82 |
CCC(C)(CS(C)(=O)=O)C1NC1C
|
CCC(C)(CS(C)(=O)=O)C1NC1C
| true |
CCC(C)(CC(C)(C)C)C1CC1C
|
C1CN1
| 205.323 | 54.4945 | 0.8076 | 3 | 1 | 32 | 56.08 |
CN1SN=CC1=NN=CC#CCO
|
Cn1sncc1=NN=CC#CCO
| false |
CCCCCCCC1CCCC1C
|
N=c1cns[nH]1
| 196.235 | 50.0018 | -0.6362 | 6 | 1 | 21 | 62.77 |
CS(=O)(=O)C(=O)C1COC(C1)C=O
|
CS(=O)(=O)C(=O)C1COC(C=O)C1
| false |
CCC1CCC(C(C)C(C)(C)C)C1
|
C1CCOC1
| 206.219 | 43.7618 | -0.8384 | 5 | 0 | 23 | 77.51 |
CC1C=CC(=O)N(C1C)C(=S)NN
|
CC1C=CC(=O)N(C(=S)NN)C1C
| false |
CCC(C)C1C(C)CCC(C)C1C
|
O=C1C=CCCN1
| 199.279 | 54.5331 | 0.1576 | 3 | 2 | 26 | 58.36 |
COCC1(N)C(N)C1(C)S(O)(=O)=O
|
COCC1(N)C(N)C1(C)S(=O)(=O)O
| false |
CCCC1(C)C(C)C1(C)C(C)(C)C
|
C1CC1
| 210.255 | 46.7234 | -1.6823 | 5 | 3 | 27 | 115.64 |
CCC1=NOC(CC1)S(=O)(=O)CO
|
CCC1=NOC(S(=O)(=O)CO)CC1
| false |
CCC1CCC(C(C)(C)CC)CC1
|
C1=NOCCC1
| 207.251 | 47.8386 | 0.2535 | 5 | 1 | 26 | 75.96 |
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