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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CCNCC2(OC12)C1CO1
|
O=S1(=O)CCNCC2(C3CO3)OC21
| false |
CC1(C)CCCCC2(C3CC3)CC12
|
O=S1(=O)CCNCC2(C3CO3)OC21
| 205.235 | 44.0005 | -1.5017 | 5 | 1 | 24 | 71.23 |
NC(=N)CCC1=C(OC(=O)S1)C=O
|
N=C(N)CCc1sc(=O)oc1C=O
| false |
CCC1CC(C)CC1CCC(C)C
|
O=c1occs1
| 200.219 | 48.4776 | 0.38237 | 5 | 2 | 21 | 97.15 |
NC(=S)N1C=C(CNC=N1)OC=C
|
C=COC1=CN(C(N)=S)N=CNC1
| false |
CCCC1CCCCC(C(C)C)C1
|
C1=CNN=CNC1
| 198.251 | 54.4841 | 0.08 | 4 | 2 | 23 | 62.88 |
CCCCC(=O)C(=C)C1=CSN=N1
|
C=C(C(=O)CCCC)c1csnn1
| false |
CCCCC(C)C(C)C1CCCC1
|
c1csnn1
| 196.275 | 53.475 | 2.3106 | 4 | 0 | 25 | 42.85 |
CC1COCOC2=NC(=N)N(C1)S2
|
CC1COCOc2nc(=N)n(s2)C1
| false |
CC1CCCCC2CC(C)C(C1)C2
|
N=c1nc2sn1CCCOCO2
| 201.251 | 46.5697 | 0.42667 | 6 | 1 | 24 | 60.13 |
CC1CCS(=O)(=O)C(C)NC(=S)N1
|
CC1CCS(=O)(=O)C(C)NC(=S)N1
| true |
CC1CCC(C)(C)C(C)CC(C)C1
|
O=S1(=O)CCCNC(=S)NC1
| 222.335 | 56.1972 | 0.0035 | 3 | 2 | 27 | 58.2 |
CC(C)N=C1N=NSN1C(=C)C#N
|
C=C(C#N)n1snnc1=NC(C)C
| false |
CCC(C)C1CCCC1CC(C)C
|
N=c1nns[nH]1
| 195.251 | 49.541 | 0.64298 | 6 | 0 | 22 | 66.86 |
CNC1(CN)CCC1C1=CC=NS1
|
CNC1(CN)CCC1c1ccns1
| false |
CCC1(CC)CCC1C1CCCC1
|
c1cc(C2CCC2)sn1
| 197.307 | 54.9341 | 0.9374 | 4 | 2 | 28 | 50.94 |
O=S1(=O)CNCC11C2CCN1CC2
|
O=S1(=O)CNCC12C1CCN2CC1
| false |
CC1(C)CCCC12C1CCC2CC1
|
O=S1(=O)CNCC12C1CCN2CC1
| 202.279 | 48.8175 | -0.6162 | 4 | 1 | 27 | 49.41 |
CC(O)C1=C(N2CC2)C(SN1)=NO
|
CC(O)c1[nH]sc(=NO)c1N1CC1
| false |
CCC1CCC(C(C)C)C1C1CC1
|
N=c1s[nH]cc1N1CC1
| 201.251 | 48.866 | 0.2394 | 5 | 3 | 24 | 71.62 |
COS(=O)(=O)C=C(C)CC#CCO
|
COS(=O)(=O)C=C(C)CC#CCO
| true |
CCCCCC(C)CC(C)(C)CC
| 204.247 | 49.1646 | 0.2522 | 4 | 1 | 25 | 63.6 |
|
NCC1NC1(C=C)C1=CSC(=N)N1
|
C=CC1(c2csc(=N)[nH]2)NC1CN
| false |
CCC1CC1(CC)C1CCC(C)C1
|
N=c1[nH]c(C2CN2)cs1
| 196.279 | 52.3775 | -0.13253 | 4 | 4 | 25 | 87.6 |
CN1C(C)=C(C)C(Cl)=C1C(O)=CO
|
Cc1c(Cl)c(C(O)=CO)n(C)c1C
| false |
CCC(C)C1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 201.653 | 53.1316 | 2.70974 | 3 | 2 | 25 | 45.39 |
COCC(C)(O)C1NS(=O)(=O)C1C
|
COCC(C)(O)C1NS(=O)(=O)C1C
| true |
CCCC(C)(C)C1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 209.267 | 47.8053 | -0.9261 | 4 | 2 | 28 | 75.63 |
CC12CC(C1)CN=C1N2SC=C1N
|
CC12CC(CN=C3C(N)=CSN31)C2
| false |
CC1CCC2C1CCC1CC2(C)C1
|
C1=CC2=NCC3CC(C3)N2S1
| 195.291 | 55.1314 | 1.3311 | 4 | 1 | 26 | 41.62 |
CNC(C)CC1CCNS(=O)(=O)C1
|
CNC(C)CC1CCNS(=O)(=O)C1
| true |
CCC(C)CC1CCCC(C)(C)C1
|
O=S1(=O)CCCCN1
| 206.311 | 53.0352 | -0.0763 | 3 | 2 | 31 | 58.2 |
CC(CO)C1=C(C=CS1)C(=O)NN
|
CC(CO)c1sccc1C(=O)NN
| false |
CCC(C)C1CCCC1C(C)CC
|
c1ccsc1
| 200.263 | 51.4734 | 0.4474 | 4 | 3 | 25 | 75.35 |
NC1CC2=C(SC=C2C1O)C1CC1
|
NC1Cc2c(csc2C2CC2)C1O
| false |
CC1CC2C(C3CC3)CCC2C1C
|
c1sc(C2CC2)c2c1CCC2
| 195.287 | 52.9332 | 1.5423 | 3 | 2 | 26 | 46.25 |
O=C(C=CC1=NN=NS1)C1CCC1
|
O=C(C=Cc1nnns1)C1CCC1
| false |
CC(CCC1CCCC1)C1CCC1
|
O=C(C=Cc1nnns1)C1CCC1
| 195.247 | 49.086 | 1.3155 | 5 | 0 | 22 | 55.74 |
CC1OC2C3CC3C1(O)CS2(=O)=O
|
CC1OC2C3CC3C1(O)CS2(=O)=O
| true |
CC1CC2C3CC3C1(C)CC2(C)C
|
O=S1(=O)CC2COC1C1CC21
| 204.247 | 44.6686 | -0.4732 | 4 | 1 | 25 | 63.6 |
OC12C=CC=C1C1CC2S(=O)(=O)C1
|
O=S1(=O)CC2CC1C1(O)C=CC=C21
| false |
CC1(C)CC2CC1C1(C)CCCC21
|
O=S1(=O)CC2CC1C1C=CC=C21
| 198.243 | 47.8546 | 0.0306 | 3 | 1 | 23 | 54.37 |
CCONS(=O)(=O)N=C1NC=CO1
|
CCONS(=O)(=O)N=c1[nH]cco1
| false |
CCCCC(C)(C)CC1CCCC1
|
N=c1[nH]cco1
| 207.211 | 42.3032 | -0.7057 | 4 | 2 | 22 | 96.69 |
CC=CC1=C2OC(OC2=NS1)=NO
|
CC=Cc1snc2oc(=NO)oc12
| false |
CCCC1CCC2CC(CC)CC12
|
N=c1oc2csnc2o1
| 198.203 | 46.2095 | 1.8053 | 6 | 1 | 19 | 71.76 |
ClC1=CON(CC(C=C)C=O)C1=N
|
C=CC(C=O)Cn1occ(Cl)c1=N
| false |
CCC(CC)CC1CCC(C)C1C
|
N=c1cco[nH]1
| 200.625 | 47.3137 | 1.21507 | 4 | 1 | 22 | 58.99 |
CC(N)C1=C(Cl)C=NC=C1C1CO1
|
CC(N)c1c(Cl)cncc1C1CO1
| false |
CC(C)C1C(C)CCCC1C1CC1
|
c1cncc(C2CO2)c1
| 198.653 | 50.5424 | 1.826 | 3 | 1 | 24 | 51.44 |
CC1C2NC2CCS(=O)(=O)C11CO1
|
CC1C2NC2CCS(=O)(=O)C12CO2
| false |
CC1C2CC2CCC(C)(C)C12CC2
|
O=S1(=O)CCC2NC2CC12CO2
| 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 68.61 |
CC1=C(C2CN2)C(Cl)=C(S1)N1CC1
|
Cc1sc(N2CC2)c(Cl)c1C1CN1
| false |
CC1CC(C2CC2)C(C)C1C1CC1
|
c1sc(N2CC2)cc1C1CN1
| 214.721 | 57.0227 | 2.17422 | 3 | 1 | 24 | 24.95 |
CC1CCN(CCC(C)C1)C(N)=S
|
CC1CCN(C(N)=S)CCC(C)C1
| false |
CC1CCC(C(C)C)CCC(C)C1
|
C1CCCNCCC1
| 200.351 | 60.5374 | 1.9881 | 1 | 1 | 33 | 29.26 |
CC1CC11CS(=O)(=O)C(=O)C2NC12
|
CC1CC12CS(=O)(=O)C(=O)C1NC12
| false |
CC1C2CC2C2(CC2C)CC1(C)C
|
O=C1C2NC2C2(CC2)CS1(=O)=O
| 201.247 | 45.7195 | -0.692 | 4 | 1 | 24 | 73.15 |
OCC(=O)C=CC#CCS(O)(=O)=O
|
O=C(C=CC#CCS(=O)(=O)O)CO
| false |
CCC(C)CCCCCC(C)(C)C
| 204.203 | 45.4244 | -1.0048 | 4 | 2 | 21 | 91.67 |
|
CN=C1NC(=S)NCCCNC1C
|
CN=C1NC(=S)NCCCNC1C
| true |
CCC1CC(C)CCCCCC1C
|
N=C1CNCCCNC(=S)N1
| 200.311 | 59.1771 | -0.1394 | 3 | 3 | 29 | 48.45 |
CC1C=CC(=N)N=CN1S(C)(=O)=O
|
CC1C=CC(=N)N=CN1S(C)(=O)=O
| true |
CC1CCC(C)C(C(C)(C)C)CC1
|
N=C1C=CCNC=N1
| 201.251 | 51.5035 | 0.21187 | 3 | 1 | 24 | 73.59 |
CCCCC12CC1CNNC(=S)N2
|
CCCCC12CC1CNNC(=S)N2
| true |
CCCCC12CC(C)CCCC1C2
|
S=C1NNCC2CC2N1
| 199.323 | 57.2351 | 0.9176 | 2 | 3 | 30 | 36.09 |
CC1=C2C(O)COC2S(=O)(=O)NC1
|
CC1=C2C(O)COC2S(=O)(=O)NC1
| true |
CC1CCC2C1C(C)CCC2(C)C
|
O=S1(=O)NCC=C2CCOC21
| 205.235 | 45.3693 | -1.0469 | 4 | 2 | 24 | 75.63 |
OC1=CC2=C(S1)C=CC(OC2)C#C
|
C#CC1C=Cc2sc(O)cc2CO1
| false |
CCC1CCC2CC(C)CC2CC1
|
C1=Cc2sccc2COC1
| 192.239 | 52.4278 | 1.9989 | 3 | 1 | 21 | 29.46 |
CC(=N)N1C=CC(O)=C(Cl)C1=NN
|
CC(=N)n1ccc(O)c(Cl)c1=NN
| false |
CCC1C(C)C(C)CCC1C(C)C
|
N=c1cccc[nH]1
| 200.629 | 49.6559 | 0.46677 | 5 | 3 | 22 | 87.39 |
CCCC12NC1CON(C)S2(=O)=O
|
CCCC12NC1CON(C)S2(=O)=O
| true |
CCCC12CC1CCC(C)C2(C)C
|
O=S1(=O)NOCC2NC21
| 206.267 | 47.1975 | -0.3386 | 4 | 1 | 27 | 68.55 |
C=C1COC2=C1C1NC2CS1(=O)=O
|
C=C1COC2=C1C1NC2CS1(=O)=O
| true |
CC1CCC2C3CC(C12)C(C)(C)C3
|
C=C1COC2=C1C1NC2CS1(=O)=O
| 199.231 | 46.6165 | -0.4468 | 4 | 1 | 22 | 55.4 |
CNC1=NC2=C(N=CS2)N1C(C)=C
|
C=C(C)n1c(NC)nc2scnc21
| false |
CCC1CC2CCCC2C1C(C)C
|
c1nc2scnc2[nH]1
| 194.263 | 55.9557 | 2.0251 | 5 | 1 | 23 | 42.74 |
NC(=N)CC=CC(=C)C1=CN=NS1
|
C=C(C=CCC(=N)N)c1cnns1
| false |
CC(C)CCCC(C)C1CCCC1
|
c1csnn1
| 194.263 | 54.6141 | 1.43357 | 4 | 2 | 23 | 75.65 |
CN1C2CC(C(C)=C2)C2=C1SN=C2
|
CC1=CC2CC1c1cnsc1N2C
| false |
CC1CC2CC1C1CCCC1C2C
|
C1=CC2CC1Nc1sncc12
| 192.287 | 55.42 | 2.3951 | 3 | 0 | 25 | 16.13 |
CC(C)C1=C(O)C=NN1S(N)(=O)=O
|
CC(C)c1c(O)cnn1S(N)(=O)=O
| false |
CC(C)C1C(C)CCC1C(C)(C)C
|
c1cn[nH]c1
| 205.239 | 46.486 | -0.2363 | 5 | 2 | 24 | 98.21 |
CN=C1C=CN2SC(=O)C(=NC)N12
|
CN=c1ccn2sc(=O)c(=NC)n12
| false |
CCC1CCC2CC(C)C(CC)C12
|
N=c1ccn2sc(=O)c(=N)n12
| 196.235 | 49.153 | -1.0407 | 6 | 0 | 21 | 50.61 |
OC1CC=CC#CC(=O)NS1(=O)=O
|
O=C1C#CC=CCC(O)S(=O)(=O)N1
| false |
CC1CCCCCC(C)C(C)(C)C1
|
O=C1C#CC=CCCS(=O)(=O)N1
| 201.203 | 44.6023 | -1.2859 | 4 | 2 | 20 | 83.47 |
OC1(COC2=CC=NS2)CCC1=O
|
O=C1CCC1(O)COc1ccns1
| false |
CC1CCC1(C)CCC1CCCC1
|
O=C1CCC1COc1ccns1
| 199.231 | 46.7998 | 0.6159 | 5 | 1 | 22 | 59.42 |
CC#CC#CC1=NC(SN1)=NN=C
|
C=NN=c1nc(C#CC#CC)[nH]s1
| false |
CCCCCC1CCC(CCC)C1
|
N=c1nc[nH]s1
| 190.231 | 51.9047 | 0.3623 | 4 | 1 | 19 | 53.4 |
OCC=COS(=O)(=O)C1CC1C=C
|
C=CC1CC1S(=O)(=O)OC=CCO
| false |
CCCCCC(C)(C)C1CC1CC
|
C1CC1
| 204.247 | 48.3226 | 0.4133 | 4 | 1 | 25 | 63.6 |
NC(=S)NC1=C(O)C(=O)C=CN=C1
|
NC(=S)Nc1cnccc(=O)c1O
| false |
CC(C)CC1CCCCC(C)C1C
|
O=c1cccncc1
| 197.219 | 52.5799 | -0.1971 | 4 | 3 | 20 | 88.24 |
CC1CNC(=S)NC(C2CN2)C1=O
|
CC1CNC(=S)NC(C2CN2)C1=O
| true |
CC1CCC(C)C(C)C(C2CC2)C1
|
O=C1CCNC(=S)NC1C1CN1
| 199.279 | 53.4861 | -0.9903 | 3 | 3 | 26 | 63.07 |
CN1C2C(NC1=S)C(=C)C(C)=C2C
|
C=C1C(C)=C(C)C2C1NC(=S)N2C
| false |
CC1CC2C(C)C(C)C(C)C2C1C
|
C=C1C=CC2NC(=S)NC12
| 194.303 | 58.5867 | 1.4497 | 1 | 1 | 27 | 15.27 |
OCCCOC1CC(C=O)S1(=O)=O
|
O=CC1CC(OCCCO)S1(=O)=O
| false |
CCCCCC1CC(CC)C1(C)C
|
O=S1(=O)CCC1
| 208.235 | 44.8316 | -0.9025 | 5 | 1 | 25 | 80.67 |
O=S1(=O)CNC2COC=CC2OC1
|
O=S1(=O)CNC2COC=CC2OC1
| true |
CC1(C)CCC2CCCCC2CC1
|
O=S1(=O)CNC2COC=CC2OC1
| 205.235 | 45.5425 | -0.7829 | 5 | 1 | 24 | 64.63 |
O=S1(=O)NCC1N1CC2(CO2)C=N1
|
O=S1(=O)NCC1N1CC2(C=N1)CO2
| false |
CC1(C)CCC1C1CCC2(CC2)C1
|
O=S1(=O)NCC1N1CC2(C=N1)CO2
| 203.223 | 44.5915 | -1.6841 | 5 | 1 | 22 | 74.3 |
CC(N(C)C)C1=CCOCS1(=O)=O
|
CC(C1=CCOCS1(=O)=O)N(C)C
| false |
CC(C)C(C)C1CCCCC1(C)C
|
O=S1(=O)C=CCOC1
| 205.279 | 50.9708 | 0.2229 | 4 | 0 | 28 | 46.61 |
COC1(C)C2CS(=O)(=O)C1OCO2
|
COC1(C)C2CS(=O)(=O)C1OCO2
| true |
CCC1(C)C2CCCC1C(C)(C)C2
|
O=S1(=O)CC2CC1OCO2
| 208.235 | 43.8138 | -0.4811 | 5 | 0 | 25 | 61.83 |
CNN1C2CC(C)C(C)(C2)S1(=O)=O
|
CNN1C2CC(C)C(C)(C2)S1(=O)=O
| true |
CCC1C2CC(C)C(C)(C2)C1(C)C
|
O=S1(=O)NC2CCC1C2
| 204.295 | 50.4095 | 0.3234 | 3 | 1 | 29 | 49.41 |
CC1C(C)C11OS(=O)(=O)C(C)C1N
|
CC1C(C)C12OS(=O)(=O)C(C)C2N
| false |
CC1C(C)C2(CC1(C)C)C(C)C2C
|
O=S1(=O)CCC2(CC2)O1
| 205.279 | 48.5012 | 0.0868 | 4 | 1 | 28 | 69.39 |
CC1(CN)C2N=C3C=C(N)SN3C12
|
CC1(CN)C2N=C3C=C(N)SN3C21
| false |
CCC1(C)C2CC3CC(C)CC3C21
|
C1=CC2=NC3CC3N2S1
| 196.279 | 53.8728 | -0.1218 | 5 | 2 | 25 | 67.64 |
CC12CCCCC1CNN2C(N)=S
|
CC12CCCCC1CNN2C(N)=S
| true |
CC(C)C1CCC2CCCCC21C
|
C1CCC2NNCC2C1
| 199.323 | 56.9901 | 0.9991 | 2 | 2 | 30 | 41.29 |
CC1CC(C)(C)NCC2=C1C=NS2
|
CC1CC(C)(C)NCc2sncc21
| false |
CC1CC(C)(C)CCC2CCCC12
|
c1nsc2c1CCCNC2
| 196.319 | 56.0647 | 2.5185 | 3 | 1 | 29 | 24.92 |
ONC(=S)NC1CCOC1C1CO1
|
ONC(=S)NC1CCOC1C1CO1
| true |
CCC(C)CC1CCCC1C1CC1
|
C1COC(C2CO2)C1
| 204.251 | 48.5409 | -0.604 | 4 | 3 | 25 | 66.05 |
CC1=C(C)C(CC2=NSC=N2)CO1
|
CC1=C(C)C(Cc2ncsn2)CO1
| false |
CC1CCC(CC2CCCC2)C1C
|
C1=CC(Cc2ncsn2)CO1
| 196.275 | 51.429 | 2.0209 | 4 | 0 | 25 | 35.01 |
CC=C(C=O)C=CN1N=NSC1=O
|
CC=C(C=O)C=Cn1nnsc1=O
| false |
CCC(CC)CCC1CCCC1C
|
O=c1[nH]nns1
| 197.219 | 49.32 | 0.3157 | 6 | 0 | 20 | 64.85 |
NC1COC2=C1SC1=C2SNC1=O
|
NC1COc2c1sc1c(=O)[nH]sc21
| false |
CC1CCC2C1CC1C(C)CCC12
|
O=c1[nH]sc2c3c(sc12)CCO3
| 214.271 | 52.7461 | 1.0433 | 5 | 2 | 19 | 68.11 |
CC=COC1=NSC(=O)N1C(C)C
|
CC=COc1nsc(=O)n1C(C)C
| false |
CCCCC1CCC(C)C1C(C)C
|
O=c1[nH]cns1
| 200.263 | 52.201 | 1.7981 | 5 | 0 | 25 | 44.12 |
ON=C1NC2(CCC2O)S(=O)(=O)N1
|
O=S1(=O)NC(=NO)NC12CCC2O
| false |
CCC1CC(C)(C)C2(CCC2C)C1
|
N=C1NC2(CCC2)S(=O)(=O)N1
| 207.211 | 42.3845 | -1.8948 | 5 | 4 | 22 | 111.02 |
N1C2C1C1C3NC2C1C1=C3SC=N1
|
c1nc2c(s1)C1NC3C4NC4C1C23
| false |
C1CC2C(C1)C1C3CC2C1C1CC13
|
c1nc2c(s1)C1NC3C4NC4C1C23
| 191.259 | 48.7214 | 0.2234 | 4 | 2 | 22 | 46.86 |
CC(C)=CC(=C)N1SC(=NO)N=C1
|
C=C(C=C(C)C)n1cnc(=NO)s1
| false |
CCC1CCC(C(C)CC(C)C)C1
|
N=c1nc[nH]s1
| 197.263 | 52.2145 | 1.6714 | 5 | 1 | 24 | 50.41 |
O=S1(=O)CC2(CC3NC3C2)CC=C1
|
O=S1(=O)C=CCC2(CC3NC3C2)C1
| false |
CC1(C)CCCC2(CC3CC3C2)C1
|
O=S1(=O)C=CCC2(CC3NC3C2)C1
| 199.275 | 49.9225 | 0.4392 | 3 | 1 | 26 | 56.08 |
C=CCCOC1=COS(=O)(=O)C1=O
|
C=CCCOC1=COS(=O)(=O)C1=O
| true |
CCCCCC1CCC(C)(C)C1C
|
O=C1C=COS1(=O)=O
| 204.203 | 43.8608 | 0.3071 | 5 | 0 | 21 | 69.67 |
CC1=C(C)C(=N)N(S1)C(=O)OC=C
|
C=COC(=O)n1sc(C)c(C)c1=N
| false |
CCCC(C)C1CC(C)C(C)C1C
|
N=c1ccs[nH]1
| 198.247 | 49.7137 | 1.77411 | 5 | 1 | 23 | 55.08 |
CC(O)CC1=CSN2CC=NN=C12
|
CC(O)CC1=CSN2CC=NN=C12
| true |
CC(C)CC1CCC2CCCCC21
|
C1=CC2=NN=CCN2S1
| 197.263 | 54.6048 | 1.0029 | 5 | 1 | 24 | 48.19 |
CC1N=CN=C2N=CSN2C1C#N
|
CC1N=CN=C2N=CSN2C1C#N
| true |
CCC1C(C)CCCC2CCCC21
|
C1=NCCN2SC=NC2=N1
| 193.235 | 52.712 | 0.65708 | 6 | 0 | 20 | 64.11 |
NC1=C2OCCC(N3CC3)C2=CS1
|
Nc1scc2c1OCCC2N1CC1
| false |
CC1CCC2C1CCCC2C1CC1
|
c1scc2c1OCCC2N1CC1
| 196.275 | 53.1574 | 1.4695 | 4 | 1 | 25 | 38.26 |
CC1=NNC2=CSC(=C2)C(=O)ON1
|
CC1=NNc2csc(c2)C(=O)ON1
| false |
CC1CCC2CCC(C2)C(C)CC1
|
O=C1ONC=NNc2csc1c2
| 197.219 | 49.6019 | 1.1684 | 6 | 2 | 20 | 62.72 |
CC1CNN=C(OC1)C1=NC=CS1
|
CC1CNN=C(c2nccs2)OC1
| false |
CC1CCCC(C2CCCC2)CC1
|
c1csc(C2=NNCCCO2)n1
| 197.263 | 51.7697 | 1.0606 | 5 | 1 | 24 | 46.51 |
CC1(N)CCC(CC1=C)S(N)(=O)=O
|
C=C1CC(S(N)(=O)=O)CCC1(C)N
| false |
CC1CC(C(C)(C)C)CCC1(C)C
|
C=C1CCCCC1
| 204.295 | 52.4786 | 0.101 | 3 | 2 | 29 | 86.18 |
NC1=C(SC2=C1C(O)=C(O)O2)C=C
|
C=Cc1sc2oc(O)c(O)c2c1N
| false |
CCC1CC2CC(C)C(C)C2C1C
|
c1cc2ccsc2o1
| 197.215 | 51.924 | 2.1307 | 5 | 3 | 20 | 79.62 |
CC(O)C(C)C1=NC(CO)=C(N)S1
|
CC(O)C(C)c1nc(CO)c(N)s1
| false |
CCC1CC(C(C)C(C)C)CC1C
|
c1cscn1
| 202.279 | 52.545 | 0.7019 | 5 | 3 | 27 | 79.37 |
CCN1C=NC2C=C(C)C1S2(=O)=O
|
CCN1C=NC2C=C(C)C1S2(=O)=O
| true |
CCC1CCC2CC(C)C1C2(C)C
|
O=S1(=O)C2C=CC1NC=N2
| 200.263 | 51.1248 | 0.3771 | 4 | 0 | 25 | 49.74 |
NN1C2C=CCC2ON=CS1(=O)=O
|
NN1C2C=CCC2ON=CS1(=O)=O
| true |
CC1C2CCCC2CCCC1(C)C
|
O=S1(=O)C=NOC2CC=CC2N1
| 203.223 | 45.8562 | -0.8375 | 5 | 1 | 22 | 84.99 |
O=S1(=O)CCC2=NSC(C3CN3)=C12
|
O=S1(=O)CCc2nsc(C3CN3)c21
| false |
CC1(C)CCC2CCC(C3CC3)C21
|
O=S1(=O)CCc2nsc(C3CN3)c21
| 216.287 | 48.6145 | 0.1172 | 5 | 1 | 21 | 68.97 |
N#CC1COCC(=C1)C1=CN=CS1
|
N#CC1C=C(c2cncs2)COC1
| false |
CCC1CCCC(C2CCCC2)C1
|
C1=C(c2cncs2)COCC1
| 192.243 | 50.013 | 1.69648 | 4 | 0 | 21 | 45.91 |
C=CC(=C)N=CNN1CS(=O)(=O)C1
|
C=CC(=C)N=CNN1CS(=O)(=O)C1
| true |
CCC(C)CCCC1CC(C)(C)C1
|
O=S1(=O)CNC1
| 201.251 | 51.4575 | -0.1356 | 4 | 1 | 24 | 61.77 |
CS(=O)(=O)N1CC2(CC2)C=CCO1
|
CS(=O)(=O)N1CC2(C=CCO1)CC2
| false |
CC(C)(C)C1CCCCC2(CC2)C1
|
C1=CC2(CC2)CNOC1
| 203.263 | 48.3088 | 0.5296 | 3 | 0 | 26 | 46.61 |
NCCC(C(O)CN)C1=CSN=N1
|
NCCC(c1csnn1)C(O)CN
| false |
CCCC(C(C)CC)C1CCCC1
|
c1csnn1
| 202.283 | 51.3826 | -0.7099 | 6 | 3 | 27 | 98.05 |
CC1(C)N2C=NC=C(Cl)C2=NC1=O
|
CC1(C)C(=O)N=C2C(Cl)=CN=CN21
| false |
CC1CCCC2C1CC(C)C2(C)C
|
O=C1CN2C=NC=CC2=N1
| 197.625 | 50.788 | 1.1278 | 3 | 0 | 21 | 45.03 |
CN(NC(=S)NN)C(=O)C=CC=C
|
C=CC=CC(=O)N(C)NC(=S)NN
| false |
CCCCC(C)C(C)CC(C)CC
| 200.267 | 55.1638 | -0.5602 | 3 | 3 | 25 | 70.39 |
|
CC1N=C2SC=CN2CC1(C)CO
|
CC1N=C2SC=CN2CC1(C)CO
| true |
CCC1(C)CC2CCCC2CC1C
|
C1=CN2CCCN=C2S1
| 198.291 | 55.5268 | 1.2631 | 4 | 1 | 27 | 35.83 |
NN1C(=S)NC2(CC=C)COC=C12
|
C=CCC12COC=C1N(N)C(=S)N2
| false |
CCCC12CCCC1C(C)C(C)C2
|
S=C1NC2=COCC2N1
| 197.263 | 53.3401 | 0.2367 | 3 | 2 | 24 | 50.52 |
CC=CC1C(CO)S(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)C(CO)C1C=CC
| false |
CCCC1C(C)CC(C)(C)C1CC
|
C=C1CCS(=O)(=O)C1
| 202.275 | 52.1046 | 0.5242 | 3 | 1 | 27 | 54.37 |
NC1=NSC2=C1C=C(N)C(N)=C2O
|
Nc1cc2c(N)nsc2c(O)c1N
| false |
CC1CC2C(C)CCC2C(C)C1C
|
c1ccc2sncc2c1
| 196.235 | 54.522 | 0.7485 | 6 | 4 | 21 | 111.18 |
CNN(C=O)C(=CC#C)S(C)(=O)=O
|
C#CC=C(N(C=O)NC)S(C)(=O)=O
| false |
CCCC(C(CC)CC)C(C)(C)C
| 202.235 | 48.7225 | -0.9016 | 4 | 1 | 23 | 66.48 |
|
C#CC=CCC1=NC2=NSC=C2O1
|
C#CC=CCc1nc2nscc2o1
| false |
CCCCCC1CC2CCCC2C1
|
c1nc2nscc2o1
| 190.227 | 51.358 | 2.0162 | 4 | 0 | 19 | 38.92 |
CCCC1(C(N)C1C#C)S(N)(=O)=O
|
C#CC1C(N)C1(CCC)S(N)(=O)=O
| false |
CCCC1(C(C)(C)C)C(C)C1CC
|
C1CC1
| 202.279 | 51.0446 | -0.5959 | 3 | 2 | 27 | 86.18 |
CCC1OC(CN2CCC2)S1(=O)=O
|
CCC1OC(CN2CCC2)S1(=O)=O
| true |
CCC1CC(CC2CCC2)C1(C)C
|
O=S1(=O)COC1CN1CCC1
| 205.279 | 48.9288 | 0.1993 | 4 | 0 | 28 | 46.61 |
CC(N)C1(CC1)OS(=O)(=O)C=NO
|
CC(N)C1(OS(=O)(=O)C=NO)CC1
| false |
CCCC(C)(C)CC1(C(C)C)CC1
|
C1CC1
| 208.239 | 45.8977 | -0.3699 | 6 | 2 | 25 | 101.98 |
CCC1CC2=C(N1)SC(CCO)=C2
|
CCC1Cc2cc(CCO)sc2N1
| false |
CCCC1CC2CC(CC)CC2C1
|
c1cc2c(s1)NCC2
| 197.303 | 56.5145 | 2.0295 | 3 | 2 | 28 | 32.26 |
CCC(=C)ON1N=CC2=C1C=CS2
|
C=C(CC)On1ncc2sccc21
| false |
CCC(C)CC1CCC2CCCC21
|
c1cc2[nH]ncc2s1
| 194.259 | 53.621 | 2.4501 | 4 | 0 | 23 | 27.05 |
CNC1=C(O)C(=CS1)C(O)COC
|
CNc1scc(C(O)COC)c1O
| false |
CCCC(C)C1CCC(CC)C1C
|
c1ccsc1
| 203.263 | 52.3663 | 1.1752 | 5 | 3 | 26 | 61.72 |
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