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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CON(CC1=C(N)SC=C1)C(N)=O
|
CON(Cc1ccsc1N)C(N)=O
| false |
CCC(CC1CCCC1C)C(C)C
|
c1ccsc1
| 201.251 | 50.8668 | 0.7724 | 4 | 2 | 24 | 81.58 |
CN1C(=S)NC(C=C)C1=CC1CC1
|
C=CC1NC(=S)N(C)C1=CC1CC1
| false |
CCC1CC(C)C(C)C1CC1CC1
|
S=C1NCC(=CC2CC2)N1
| 194.303 | 58.2887 | 1.6548 | 1 | 1 | 27 | 15.27 |
CCC1NC(=N)OC2=C1SN=C2N
|
CCC1NC(=N)Oc2c(N)nsc21
| false |
CCC1CC(C)CC2C(C)CCC12
|
N=C1NCc2sncc2O1
| 198.251 | 51.0488 | 1.09317 | 5 | 3 | 23 | 84.02 |
CC(=C)C(=C)CC(=O)C1=NSN=C1
|
C=C(C)C(=C)CC(=O)c1cnsn1
| false |
CC(C)C(C)CC(C)C1CCCC1
|
c1cnsn1
| 194.259 | 52.8105 | 2.2432 | 4 | 0 | 23 | 42.85 |
CC=NN(C=C)C(C)=NS(N)(=O)=O
|
C=CN(N=CC)C(C)=NS(N)(=O)=O
| false |
CCCC(CC)C(C)CC(C)(C)C
| 204.255 | 52.4182 | 0.0595 | 3 | 1 | 25 | 88.12 |
|
CN=C1CCC2=CNS(=O)(=O)NN12
|
CN=C1CCC2=CNS(=O)(=O)NN21
| false |
CCC1CCC2CCC(C)(C)CC12
|
N=C1CCC2=CNS(=O)(=O)NN12
| 202.239 | 47.7062 | -0.6955 | 3 | 2 | 23 | 73.8 |
CC1C2OS(=O)(=O)COC(C#N)C12
|
CC1C2OS(=O)(=O)COC(C#N)C12
| true |
CCC1CCC(C)(C)CC2C(C)C12
|
O=S1(=O)COCC2CC2O1
| 203.219 | 41.7998 | -0.15282 | 5 | 0 | 22 | 76.39 |
CC1C2C3OC3(C)C(=C)C2S1(=O)=O
|
C=C1C2C(C3OC13C)C(C)S2(=O)=O
| false |
CC1C2C(C(C)C3(C)CC23)C1(C)C
|
C=C1C2OC2C2CS(=O)(=O)C12
| 200.259 | 48.0778 | 0.5154 | 3 | 0 | 25 | 46.67 |
C=CCCOC1=COC2=CSC=C12
|
C=CCCOc1coc2cscc12
| false |
CCCCCC1CCC2CCCC12
|
c1cc2cscc2o1
| 194.255 | 54.4 | 3.4492 | 3 | 0 | 23 | 22.37 |
C=C1C2=NCC(C#N)N2OS1(=O)=O
|
C=C1C2=NCC(C#N)N2OS1(=O)=O
| true |
CCC1CCC2C1CC(C)(C)C2C
|
C=C1C2=NCCN2OS1(=O)=O
| 199.191 | 42.6868 | -0.61862 | 6 | 0 | 18 | 82.76 |
CNC(=S)NC1C(C)C1(O)CC=O
|
CNC(=S)NC1C(C)C1(O)CC=O
| true |
CCCC1(C)C(C)C1CC(C)CC
|
C1CC1
| 202.279 | 53.3762 | -0.5813 | 3 | 3 | 27 | 61.36 |
CC(C)=CC1=C(SN=C1)C(=C)CN
|
C=C(CN)c1sncc1C=C(C)C
| false |
CCC(C)C1CCCC1CC(C)C
|
c1cnsc1
| 194.303 | 59.5274 | 2.5382 | 3 | 1 | 27 | 38.91 |
CN=C1SNC=C1OC1CCCO1
|
CN=c1s[nH]cc1OC1CCCO1
| false |
CCC1CCCC1CC1CCCC1
|
N=c1s[nH]cc1OC1CCCO1
| 200.263 | 49.7587 | 1.122 | 4 | 1 | 25 | 46.61 |
OCC1C2CC(O)C(=O)C2S1(=O)=O
|
O=C1C(O)CC2C(CO)S(=O)(=O)C12
| false |
CCC1C2CC(C)C(C)C2C1(C)C
|
O=C1CCC2CS(=O)(=O)C12
| 206.219 | 42.7024 | -1.9058 | 5 | 2 | 23 | 91.67 |
O=CCC12CC(COCO1)S2(=O)=O
|
O=CCC12CC(COCO1)S2(=O)=O
| true |
CCCC12CCCCC(C1)C2(C)C
|
O=S1(=O)C2COCOC1C2
| 206.219 | 42.6408 | -0.5369 | 5 | 0 | 23 | 69.67 |
CC1NC2CN3C=CSC3=NCC12
|
CC1NC2CN3C=CSC3=NCC12
| true |
CC1CC2CC3CCCC3CCC12
|
C1=CN2CC3NCC3CN=C2S1
| 195.291 | 55.6147 | 0.8525 | 4 | 1 | 26 | 27.63 |
COC1=C(CC(C)C=C)SC(=O)N1
|
C=CC(C)Cc1sc(=O)[nH]c1OC
| false |
CCC(C)CC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 199.275 | 54.5567 | 1.8096 | 3 | 1 | 26 | 42.09 |
CC1CN(CC=C)C1C1=CC=CS1
|
C=CCN1CC(C)C1c1cccs1
| false |
CCCC1CC(C)C1C1CCCC1
|
c1csc(C2CCN2)c1
| 193.315 | 57.994 | 2.9269 | 2 | 0 | 28 | 3.24 |
O=C1NC2=NCC(C3CCO3)N2S1
|
O=C1NC2=NCC(C3CCO3)N2S1
| true |
CC1CC2CCC(C3CCC3)C2C1
|
O=C1NC2=NCC(C3CCO3)N2S1
| 199.235 | 48.4087 | 0.1869 | 5 | 1 | 22 | 53.93 |
CN1C(=O)C(N)=C(Cl)C(C=O)=C1C
|
Cc1c(C=O)c(Cl)c(N)c(=O)n1C
| false |
CCC1C(C)C(C)C(C)C(C)C1C
|
O=c1cccc[nH]1
| 200.625 | 51.2299 | 0.74182 | 4 | 1 | 22 | 65.09 |
O=S1(=O)CCC(OC2CC2)=C1C#N
|
N#CC1=C(OC2CC2)CCS1(=O)=O
| false |
CCC1C(CC2CC2)CCC1(C)C
|
O=S1(=O)C=C(OC2CC2)CC1
| 199.231 | 45.1498 | 0.71908 | 4 | 0 | 22 | 67.16 |
ON1C=NC2=C1C1CC2OS1(=O)=O
|
O=S1(=O)OC2CC1c1c2ncn1O
| false |
CC1CCC2C3CC(C12)C(C)(C)C3
|
O=S1(=O)OC2CC1c1[nH]cnc12
| 202.191 | 39.5153 | -0.0337 | 6 | 1 | 19 | 81.42 |
CN1C2COCC2(C=C)N(C)C1=S
|
C=CC12COCC1N(C)C(=S)N2C
| false |
CCC12CCCC1C(C)C(C)C2C
|
S=C1NC2COCC2N1
| 198.291 | 55.659 | 0.4721 | 2 | 0 | 27 | 15.71 |
CC1CC2=CC(C)N(C(N)=S)C2=N1
|
CC1CC2=CC(C)N(C(N)=S)C2=N1
| true |
CC1CC2CC(C)C(C(C)C)C2C1
|
C1=C2CCN=C2NC1
| 195.291 | 57.6834 | 1.0512 | 2 | 1 | 26 | 41.62 |
CCN(C)C1C2ON=CC2S1(=O)=O
|
CCN(C)C1C2ON=CC2S1(=O)=O
| true |
CCC(C)C1C2CCCC2C1(C)C
|
O=S1(=O)CC2ON=CC21
| 204.251 | 48.1648 | -0.5542 | 5 | 0 | 25 | 58.97 |
CC=C1CS(=O)(=O)NCC1C(C)N
|
CC=C1CS(=O)(=O)NCC1C(C)N
| true |
CCC1CC(C)(C)CCC1C(C)C
|
C=C1CCNS(=O)(=O)C1
| 204.295 | 52.6859 | -0.1709 | 3 | 2 | 29 | 72.19 |
OC1C(=C)C(C=C)C2=C1C(Cl)=CN2
|
C=CC1C(=C)C(O)c2c(Cl)c[nH]c21
| false |
CCC1C(C)C(C)C2C(C)CCC12
|
C=C1Cc2cc[nH]c2C1
| 195.649 | 52.8405 | 2.5409 | 1 | 2 | 23 | 36.02 |
CCOC1(CC2NC1S2(=O)=O)C=C
|
C=CC1(OCC)CC2NC1S2(=O)=O
| false |
CCCC1(CC)CC2CC1C2(C)C
|
O=S1(=O)C2CCC1N2
| 203.263 | 48.8025 | 0.0216 | 4 | 1 | 26 | 55.4 |
CCOC1C(=O)N(O)C2=NSC=C12
|
CCOC1C(=O)N(O)c2nscc21
| false |
CCCC1C(C)C(C)C2CCCC12
|
O=C1Cc2csnc2N1
| 200.219 | 45.7535 | 0.9565 | 5 | 1 | 21 | 62.66 |
CC1N2SC(C=C)=C(C)C2=NC1=N
|
C=CC1=C(C)C2=NC(=N)C(C)N2S1
| false |
CCC1CC2C(C)C(C)CC2C1C
|
N=C1CN2SC=CC2=N1
| 193.275 | 56.9507 | 2.18807 | 3 | 1 | 24 | 39.45 |
CC1=CN=C(ON2CCCC2=O)S1
|
Cc1cnc(ON2CCCC2=O)s1
| false |
CC1CCC(CC2CCCC2C)C1
|
O=C1CCCN1Oc1nccs1
| 198.247 | 48.426 | 1.36772 | 4 | 0 | 23 | 42.43 |
COC1=CC2=C(SC=N2)C=NN=C1
|
COC1=Cc2ncsc2C=NN=C1
| false |
CCC1CCCCC2CCCC2C1
|
C1=Cc2ncsc2C=NN=C1
| 193.231 | 53.186 | 1.5487 | 5 | 0 | 20 | 46.84 |
C1C2NCC=CC2N1C1=NC=NS1
|
C1=CC2C(CN2c2ncns2)NC1
| false |
C1CCC2C(C1)CC2C1CCCC1
|
C1=CC2C(CN2c2ncns2)NC1
| 194.263 | 51.9737 | 0.2547 | 5 | 1 | 23 | 41.05 |
NC1C2CC(=N)N3SC=CC3=NC12
|
N=C1CC2C(N)C2N=C2C=CSN12
| false |
CC1CC2C(C)C2CC2CCCC12
|
N=C1CC2CC2N=C2C=CSN12
| 194.263 | 53.6021 | 0.56907 | 4 | 2 | 23 | 65.47 |
CC1C=CCC2CN2S(=O)(=O)C=C1
|
CC1C=CCC2CN2S(=O)(=O)C=C1
| true |
CC1CCCC2CC2C(C)(C)CC1
|
O=S1(=O)C=CCC=CCC2CN21
| 199.275 | 51.4748 | 1.1101 | 2 | 0 | 26 | 37.15 |
CC1=CSC(OC(C)(C)C=NO)=C1
|
Cc1csc(OC(C)(C)C=NO)c1
| false |
CCCC(C)(C)CC1CCC(C)C1
|
c1ccsc1
| 199.275 | 54.0415 | 2.67392 | 4 | 1 | 26 | 41.82 |
CNC(C)S(=O)(=O)C(=N)N1CCC1
|
CNC(C)S(=O)(=O)C(=N)N1CCC1
| true |
CCC(C)C(C)(C)C(C)C1CCC1
|
C1CNC1
| 205.283 | 51.3582 | -0.39293 | 4 | 2 | 28 | 73.26 |
S=C(NOCCC#CC#N)N1CC1
|
N#CC#CCCONC(=S)N1CC1
| false |
CCCCCCCCC(C)C1CC1
|
C1CN1
| 195.247 | 51.2647 | 0.02518 | 3 | 1 | 22 | 48.06 |
CC(O)(CC=CC=C)S(=O)(=O)NN
|
C=CC=CCC(C)(O)S(=O)(=O)NN
| false |
CCCCCC(C)(C)C(C)(C)CC
| 206.267 | 50.8207 | -0.3797 | 4 | 3 | 27 | 92.42 |
|
OC1C(CC#C)S(=O)(=O)C=C1C=C
|
C#CCC1C(O)C(C=C)=CS1(=O)=O
| false |
CCCC1C(C)C(CC)CC1(C)C
|
O=S1(=O)C=CCC1
| 198.243 | 50.4446 | 0.2375 | 3 | 1 | 23 | 54.37 |
NC1C(C(=O)OC=C)C2=NSN=C12
|
C=COC(=O)C1c2nsnc2C1N
| false |
CCCC(C)C1C(C)C2CCCC21
|
C1Cc2nsnc21
| 197.219 | 45.8674 | 0.3218 | 6 | 1 | 20 | 78.1 |
C=C1N(C=N)C(=O)CC2=CSN=C12
|
C=C1c2nscc2CC(=O)N1C=N
| false |
CCC1C(C)CC2CCCC2C1C
|
C=C1NC(=O)Cc2csnc21
| 193.231 | 50.4817 | 1.10557 | 4 | 1 | 20 | 57.05 |
C=CCC1=NNC(=S)N(OC1)C=O
|
C=CCC1=NNC(=S)N(C=O)OC1
| false |
CCCC1CCC(C)C(CC)CC1
|
S=C1NN=CCON1
| 199.235 | 51.8377 | 0.1966 | 4 | 1 | 22 | 53.93 |
CC1NC2CC(=CCC12)S(N)(=O)=O
|
CC1NC2CC(S(N)(=O)=O)=CCC12
| false |
CC1CC2CC(C(C)(C)C)CCC12
|
C1=CCC2NCC2C1
| 202.279 | 50.2999 | -0.0709 | 3 | 2 | 27 | 72.19 |
COS(=O)(=O)C1=C(C=C)C(N)=NO1
|
C=Cc1c(N)noc1S(=O)(=O)OC
| false |
CCC1C(C)CCC1C(C)(C)CC
|
c1cnoc1
| 204.207 | 45.2012 | 0.2349 | 6 | 1 | 21 | 95.42 |
NC(=S)N1C=NC2=NCCC12CO
|
NC(=S)N1C=NC2=NCCC21CO
| false |
CCC12CCCC1CCC2C(C)C
|
C1=NC2=NCCC2N1
| 198.251 | 53.8522 | -0.8928 | 4 | 2 | 23 | 74.21 |
CC(=O)C1C=CN(C2CC12)C(N)=S
|
CC(=O)C1C=CN(C(N)=S)C2CC12
| false |
CC(C)C1CCC(C(C)C)C2CC12
|
C1=CNC2CC2C1
| 196.275 | 53.8304 | 0.653 | 2 | 1 | 25 | 46.33 |
CCC1(O)CN(O)C(=S)N(C)N=C1
|
CCC1(O)C=NN(C)C(=S)N(O)C1
| false |
CCC1(C)CCC(C)C(C)C(C)C1
|
S=C1NCCC=NN1
| 203.267 | 52.5863 | 0.0348 | 4 | 2 | 26 | 59.3 |
CNN1CCC(OS1(=O)=O)C(N)=O
|
CNN1CCC(C(N)=O)OS1(=O)=O
| false |
CCC1CCC(C(C)C)CC1(C)C
|
O=S1(=O)NCCCO1
| 209.227 | 43.3699 | -2.0582 | 5 | 2 | 24 | 101.73 |
CCC1CN(CCC=C1)C(=S)NO
|
CCC1C=CCCN(C(=S)NO)C1
| false |
CCC1CCCCC(C(C)CC)C1
|
C1=CCCNCC1
| 200.307 | 56.6312 | 1.5382 | 2 | 2 | 29 | 35.5 |
CC1N2CC(NNS1(=O)=O)C2CN
|
CC1N2CC(NNS1(=O)=O)C2CN
| true |
CCC1C2CCC(C)(C)C(C)C1C2
|
O=S1(=O)CN2CC(C2)NN1
| 206.271 | 47.9896 | -2.2185 | 5 | 3 | 27 | 87.46 |
CCS(=O)(=O)NCCCCN1CC1
|
CCS(=O)(=O)NCCCCN1CC1
| true |
CCC(C)(C)CCCCCC1CC1
|
C1CN1
| 206.311 | 53.1375 | 0.0215 | 3 | 1 | 31 | 49.18 |
CS(=O)(=O)C1=C2NCCC2C(=C)O1
|
C=C1OC(S(C)(=O)=O)=C2NCCC12
| false |
CC1CC(C(C)(C)C)C2CCCC12
|
C=C1OC=C2NCCC12
| 201.247 | 48.2045 | 0.3535 | 4 | 1 | 24 | 55.4 |
OCC1=C(SN=C1NO)C#CC#N
|
N#CC#Cc1snc(NO)c1CO
| false |
CCCCC1CCC(CC)C1CC
|
c1cnsc1
| 195.203 | 45.937 | 0.31158 | 6 | 3 | 18 | 89.17 |
CCCCONS(=O)(=O)N(C)OC
|
CCCCONS(=O)(=O)N(C)OC
| true |
CCCCCCC(C)(C)C(C)CC
| 212.271 | 47.6875 | 0.0457 | 4 | 1 | 29 | 67.87 |
|
CC1=CCC2=C(Cl)C3=C(NC3)C=C12
|
CC1=CCc2c1cc1c(c2Cl)CN1
| false |
CC1CCC2C(C)C3CCC3CC12
|
C1=Cc2cc3c(cc2C1)CN3
| 191.661 | 56.1337 | 3.2249 | 1 | 1 | 23 | 12.03 |
CC=CC1C2OCC(=O)C1S2(=O)=O
|
CC=CC1C2OCC(=O)C1S2(=O)=O
| true |
CCCC1C2CCC(C)C1C2(C)C
|
O=C1COC2CC1S2(=O)=O
| 202.231 | 45.7588 | -0.0989 | 4 | 0 | 23 | 60.44 |
CC1(O)CC11CC2=CC(Cl)=CN2N1
|
CC1(O)CC12Cc1cc(Cl)cn1N2
| false |
CC1CC2CC3(CC2C1)CC3(C)C
|
c1cc2n(c1)NC1(CC1)C2
| 198.653 | 50.4785 | 1.1346 | 3 | 2 | 24 | 37.19 |
CC1=CC(NCC1=C)C1=NSN=C1
|
C=C1CNC(c2cnsn2)C=C1C
| false |
CC1CCC(C2CCCC2)CC1C
|
C=C1C=CC(c2cnsn2)NC1
| 193.275 | 53.5497 | 1.6849 | 4 | 1 | 24 | 37.81 |
CC1CCN1C(=O)C1=CC(N)=CS1
|
CC1CCN1C(=O)c1cc(N)cs1
| false |
CC1CCC(C(C)C2CCC2C)C1
|
O=C(c1cccs1)N1CCC1
| 196.275 | 53.8469 | 1.5647 | 3 | 1 | 25 | 46.33 |
CC(=C)C(C)(N1CC1)S(=O)(=O)CO
|
C=C(C)C(C)(N1CC1)S(=O)(=O)CO
| false |
CCC(C)(C)C(C)(C(C)C)C1CC1
|
C1CN1
| 205.279 | 50.7976 | -0.0411 | 4 | 1 | 28 | 57.38 |
NC1=NSC(OC2C3CCNC23)=C1
|
Nc1cc(OC2C3CCNC32)sn1
| false |
CC1CCC(CC2C3CCCC32)C1
|
c1cc(OC2C3CCNC32)sn1
| 197.263 | 50.8401 | 0.4644 | 5 | 2 | 24 | 60.17 |
C=C1C2CCC(C2)C(C#N)S1(=O)=O
|
C=C1C2CCC(C2)C(C#N)S1(=O)=O
| true |
CCC1C2CCC(C2)C(C)C1(C)C
|
C=C1C2CCC(C2)CS1(=O)=O
| 197.259 | 48.2918 | 1.23698 | 3 | 0 | 24 | 57.93 |
OCC1OCC(=O)S(=O)(=O)C1C=C
|
C=CC1C(CO)OCC(=O)S1(=O)=O
| false |
CCC1CCC(C)C(C)(C)C1CC
|
O=C1COCCS1(=O)=O
| 206.219 | 44.7376 | -1.1265 | 5 | 1 | 23 | 80.67 |
S=C1NOCC2CC(=NN1)N1CC21
|
S=C1NN=C2CC(CON1)C1CN21
| false |
CC1CCCC2CC(CC1)C1CC21
|
S=C1NN=C2CC(CON1)C1CN21
| 198.251 | 50.8574 | -0.5867 | 4 | 2 | 23 | 48.66 |
CC1=CS(=O)(=O)C(NCCC1)C#N
|
CC1=CS(=O)(=O)C(C#N)NCCC1
| false |
CCC1CCCCC(C)CC1(C)C
|
O=S1(=O)C=CCCCNC1
| 200.263 | 49.3145 | 0.53808 | 4 | 1 | 25 | 69.96 |
CC(=O)NC1=C(C)N=C(S1)C1CC1
|
CC(=O)Nc1sc(C2CC2)nc1C
| false |
CC(C)CC1CC(C2CC2)CC1C
|
c1csc(C2CC2)n1
| 196.275 | 53.1297 | 2.28732 | 3 | 1 | 25 | 41.99 |
ON1C(CC=C)C=CC=NNC1=S
|
C=CCC1C=CC=NNC(=S)N1O
| false |
CCCC1CCCCCC(C)C1C
|
S=C1NCC=CC=NN1
| 197.263 | 55.5932 | 1.0524 | 3 | 2 | 24 | 47.86 |
C1C2N1CC1=C2SC2=C1OC=CC2
|
C1=COc2c(sc3c2CN2CC32)C1
| false |
C1CCC2C(C1)CC1C3CC3CC21
|
C1=COc2c(sc3c2CN2CC32)C1
| 191.255 | 50.942 | 2.067 | 3 | 0 | 22 | 12.24 |
CC(C)OC1CCS(=O)(=O)C=C1N
|
CC(C)OC1CCS(=O)(=O)C=C1N
| true |
CC(C)CC1CCC(C)(C)CC1C
|
O=S1(=O)C=CCCC1
| 205.279 | 50.6832 | 0.3986 | 4 | 1 | 28 | 69.39 |
CCN1OC(=O)SC1=NC(C)CO
|
CCn1oc(=O)sc1=NC(C)CO
| false |
CCC(C)CC1CC(C)CC1CC
|
N=c1[nH]oc(=O)s1
| 204.251 | 48.6298 | -0.1958 | 6 | 1 | 25 | 67.73 |
NC1C2CC(CN2)OC2=NSN=C12
|
NC1c2nsnc2OC2CNC1C2
| false |
CC1C2CCC(C2)CC2CCCC21
|
C1c2nsnc2OC2CNC1C2
| 198.251 | 47.6611 | -0.3392 | 6 | 2 | 23 | 73.06 |
CCC(C)C(O)C1=C(CN)N=CS1
|
CCC(C)C(O)c1scnc1CN
| false |
CCC(C)C(C)C1CCCC1CC
|
c1cscn1
| 200.307 | 54.4202 | 1.6813 | 4 | 2 | 29 | 59.14 |
O=S1(=O)CCC(=NO1)C1=CSC=C1
|
O=S1(=O)CCC(c2ccsc2)=NO1
| false |
CC1(C)CCC(C2CCCC2)CC1
|
O=S1(=O)CCC(c2ccsc2)=NO1
| 217.271 | 50.3448 | 1.2023 | 5 | 0 | 20 | 55.73 |
NC1C2C1C1(CN1)S(=O)(=O)NC2=O
|
NC1C2C(=O)NS(=O)(=O)C3(CN3)C12
| false |
CC1CC(C)(C)C2(CC2)C2C(C)C12
|
O=C1NS(=O)(=O)C2(CN2)C2CC12
| 203.223 | 42.7516 | -2.6812 | 5 | 3 | 22 | 111.2 |
NCC1=NSC(NC=O)=C1C1CO1
|
NCc1nsc(NC=O)c1C1CO1
| false |
CCCC1CCC(CC)C1C1CC1
|
c1nscc1C1CO1
| 199.235 | 48.3851 | 0.2414 | 5 | 2 | 22 | 80.54 |
O=S1(=O)C2CC2C2CC=CC=CC12
|
O=S1(=O)C2C=CC=CCC2C2CC21
| false |
CC1(C)C2CCCCCC2C2CC21
|
O=S1(=O)C2C=CC=CCC2C2CC21
| 196.271 | 50.9898 | 1.3042 | 2 | 0 | 25 | 34.14 |
CC1=CC2(NC1CS2(=O)=O)C(N)=O
|
CC1=CC2(C(N)=O)NC1CS2(=O)=O
| false |
CC1CC2(C(C)C)CC1CC2(C)C
|
O=S1(=O)CC2C=CC1N2
| 202.235 | 46.3929 | -1.4855 | 4 | 2 | 23 | 89.26 |
CC1=NC(O)=C(S1)C1(N)CCC=C1
|
Cc1nc(O)c(C2(N)C=CCC2)s1
| false |
CC1CC(C)C(C2(C)CCCC2)C1
|
C1=CC(c2cncs2)CC1
| 196.275 | 52.7552 | 1.66112 | 4 | 2 | 25 | 59.14 |
O=CCC12CC1C1NC1S(=O)(=O)N2
|
O=CCC12CC1C1NC1S(=O)(=O)N2
| true |
CCCC12CC1C1CC1C(C)(C)C2
|
O=S1(=O)NC2CC2C2NC21
| 202.235 | 44.2862 | -1.435 | 4 | 2 | 23 | 85.18 |
OCC1=CC(ON=C)C(=C)S1(=O)=O
|
C=NOC1C=C(CO)S(=O)(=O)C1=C
| false |
CCCC1CC(CC)C(C)(C)C1C
|
C=C1CC=CS1(=O)=O
| 203.219 | 47.6506 | -0.1945 | 5 | 1 | 22 | 75.96 |
CC1=CC(C)(ON=CC1)S(N)(=O)=O
|
CC1=CC(C)(S(N)(=O)=O)ON=CC1
| false |
CC1CCCCC(C)(C(C)(C)C)C1
|
C1=CCON=CC1
| 204.251 | 49.4632 | 0.3435 | 4 | 1 | 25 | 81.75 |
O=C1C2NCC2NN1C1=CC=NS1
|
O=C1C2NCC2NN1c1ccns1
| false |
CC1C2CCC2CC1C1CCCC1
|
O=C1C2NCC2NN1c1ccns1
| 196.235 | 48.3144 | -0.6653 | 5 | 2 | 21 | 57.26 |
CC1OC1C(=C)CC1=NNC(=O)S1
|
C=C(Cc1n[nH]c(=O)s1)C1OC1C
| false |
CC1CCC(CC(C)C2CC2C)C1
|
C=C(Cc1n[nH]c(=O)s1)C1CO1
| 198.247 | 49.9137 | 0.7174 | 4 | 1 | 23 | 58.28 |
CC1=NNC2C3=CSC=C3C3OC123
|
CC1=NNC2c3cscc3C3OC123
| false |
CC1CCC2C3CCCC3C3CC123
|
C1=NNC2c3cscc3C3OC123
| 192.243 | 49.8617 | 1.592 | 4 | 1 | 21 | 36.92 |
C1CC=CCCOC2=CSC(N1)=N2
|
C1=CCCOc2csc(n2)NCC1
| false |
C1CCCCC2CCC(CCC1)C2
|
C1=CCCOc2csc(n2)NCC1
| 196.275 | 54.4727 | 2.2838 | 4 | 1 | 25 | 34.15 |
NC1=C(CCNC1)S(=O)(=O)C1CC1
|
NC1=C(S(=O)(=O)C2CC2)CCNC1
| false |
CC1CCCCC1C(C)(C)C1CC1
|
O=S(=O)(C1=CCNCC1)C1CC1
| 202.279 | 50.6419 | -0.2728 | 4 | 2 | 27 | 72.19 |
CNC(=S)NCCCC(CN)C=C
|
C=CC(CN)CCCNC(=S)NC
| false |
CCC(C)CCCCC(CC)CC
| 201.339 | 61.6358 | 0.6214 | 2 | 3 | 32 | 50.08 |
|
OC1CC2(CC1C1=CSC=C21)C=O
|
O=CC12CC(O)C(C1)c1cscc12
| false |
CCC12CC(C)C(C1)C1CCCC12
|
c1scc2c1C1CCC2C1
| 194.255 | 50.0428 | 1.4367 | 3 | 1 | 23 | 37.3 |
CS(=O)(=O)C1N2CC2C2OCC12O
|
CS(=O)(=O)C1N2CC2C2OCC21O
| false |
CC(C)(C)C1C2CC2C2CCC21C
|
C1OC2C1CN1CC21
| 205.235 | 43.8156 | -1.8152 | 5 | 1 | 24 | 66.61 |
CNC1(C)CC2OC1C(C)S2(=O)=O
|
CNC1(C)CC2OC1C(C)S2(=O)=O
| true |
CCC1(C)CC2CC1C(C)C2(C)C
|
O=S1(=O)CC2CCC1O2
| 205.279 | 49.1245 | -0.1036 | 4 | 1 | 28 | 55.4 |
COC1C2N(C1=O)C(=S)N(N)C2=C
|
C=C1C2C(OC)C(=O)N2C(=S)N1N
| false |
CCC1C(C)C2C(C)C(C)C(C)C12
|
C=C1NC(=S)N2C(=O)CC12
| 199.235 | 49.1954 | -0.7999 | 4 | 1 | 22 | 58.8 |
CNC1=C(Cl)C(NCC=O)=C(N)O1
|
CNc1oc(N)c(NCC=O)c1Cl
| false |
CCCCC1C(C)CC(CC)C1C
|
c1ccoc1
| 203.629 | 52.2308 | 1.1677 | 5 | 3 | 23 | 80.29 |
CC1CC=C(C1)C1NC2=CSN=C12
|
CC1CC=C(C2Nc3csnc32)C1
| false |
CC1CCC(C2CC3CCCC32)C1
|
C1=C(C2Nc3csnc32)CCC1
| 192.287 | 54.9587 | 2.966 | 3 | 1 | 25 | 24.92 |
OC12CC(NCC1=O)S(=O)(=O)C2=C
|
C=C1C2(O)CC(NCC2=O)S1(=O)=O
| false |
CC1CCC2CC1(C)C(C)C2(C)C
|
C=C1C2CC(NCC2=O)S1(=O)=O
| 203.219 | 44.4243 | -1.4519 | 5 | 2 | 22 | 83.47 |
O=S1(=O)C2CC(C2)CC1C1CNC1
|
O=S1(=O)C2CC(C2)CC1C1CNC1
| true |
CC1(C)C2CC(C2)CC1C1CCC1
|
O=S1(=O)C2CC(C2)CC1C1CNC1
| 201.291 | 50.1965 | 0.1715 | 3 | 1 | 28 | 46.17 |
COC=CC1=C(NC(=O)S1)N1CC1
|
COC=Cc1sc(=O)[nH]c1N1CC1
| false |
CCCCC1CC(C)CC1C1CC1
|
O=c1[nH]c(N2CC2)cs1
| 198.247 | 53.1957 | 0.8735 | 4 | 1 | 23 | 45.1 |
CCNCC(=C)C1=NN(N)SC1=O
|
C=C(CNCC)c1nn(N)sc1=O
| false |
CCCCC(C)C1CC(C)CC1C
|
O=c1cn[nH]s1
| 200.267 | 54.1021 | -0.3587 | 6 | 2 | 25 | 72.94 |
CC(O)C1(CS(=O)(=O)N1)C(N)C#C
|
C#CC(N)C1(C(C)O)CS(=O)(=O)N1
| false |
CCC(C)C1(C(C)C)CC(C)(C)C1
|
O=S1(=O)CCN1
| 204.251 | 48.1427 | -2.0005 | 4 | 3 | 25 | 92.42 |
CNC1CCN(CCS1(=O)=O)N=C
|
C=NN1CCC(NC)S(=O)(=O)CC1
| false |
CCC1CCC(CC)C(C)(C)CC1
|
O=S1(=O)CCCNCC1
| 205.283 | 52.3735 | -0.732 | 5 | 1 | 28 | 61.77 |
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