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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1NN2C=CC=C2CCS1(=O)=O | N=C1Nn2cccc2CCS1(=O)=O | false | CC1CC2CCCC2CCC1(C)C | N=C1Nn2cccc2CCS1(=O)=O | 199.235 | 49.0102 | -0.06273 | 4 | 2 | 22 | 74.95 |
CN1N=C(C)C2C=CS(=O)(=O)CC12 | CC1=NN(C)C2CS(=O)(=O)C=CC12 | false | CC1CC(C)C2CC(C)(C)CCC12 | O=S1(=O)C=CC2C=NNC2C1 | 200.263 | 51.0768 | 0.2346 | 4 | 0 | 25 | 49.74 |
OC(=O)C#CC#CC1=CC(Cl)=CO1 | O=C(O)C#CC#Cc1cc(Cl)co1 | false | CC(C)CCCCC1CCC(C)C1 | c1ccoc1 | 194.573 | 46.0078 | 1.3725 | 2 | 1 | 16 | 50.44 |
CN1CCCNNC2=NSC(C1)=C2 | CN1CCCNNc2cc(sn2)C1 | false | CC1CCCCCC2CCC(C1)C2 | c1c2nsc1CNCCCNN2 | 198.295 | 54.6904 | 0.8951 | 5 | 2 | 27 | 40.19 |
O=C1NNC2=C(CN3CC13)SC=N2 | O=C1NNc2ncsc2CN2CC12 | false | CC1CCC2CCCC2CC2CC12 | O=C1NNc2ncsc2CN2CC12 | 196.235 | 48.0774 | -0.216 | 5 | 2 | 21 | 57.03 |
CCC=C(C=C)N1CCONC1=S | C=CC(=CCC)N1CCONC1=S | false | CCCC(CC)C1CCCCC1C | S=C1NCCON1 | 198.291 | 56.9627 | 1.588 | 2 | 1 | 27 | 24.5 |
C=CC=CC1C2CC2C2=C1SC=N2 | C=CC=CC1c2scnc2C2CC12 | false | CCCCC1C2CCCC2C2CC12 | c1nc2c(s1)CC1CC21 | 189.283 | 55.04 | 3.086 | 2 | 0 | 24 | 12.89 |
C=CC(C=C)=C1COCCS1(=O)=O | C=CC(C=C)=C1COCCS1(=O)=O | true | CCC(CC)C1CCCCC1(C)C | C=C1COCCS1(=O)=O | 200.259 | 52.0258 | 1.0575 | 3 | 0 | 25 | 43.37 |
CC(C)N1OCC(O)C(=C)S1(=O)=O | C=C1C(O)CON(C(C)C)S1(=O)=O | false | CC(C)C1CCC(C)C(C)C1(C)C | C=C1CCONS1(=O)=O | 207.251 | 46.9936 | -0.1536 | 4 | 1 | 26 | 66.84 |
C(NC1=C2SC=CC2=CO1)C1CO1 | c1cc2coc(NCC3CO3)c2s1 | false | C1CC2CCC(CCC3CC3)C2C1 | c1cc2coc(NCC3CO3)c2s1 | 195.243 | 52.3207 | 2.305 | 4 | 1 | 22 | 37.7 |
CC(=N)N1C=CC(NC(N)=S)=C1C | CC(=N)n1ccc(NC(N)=S)c1C | false | CC(C)CC1CCC(C(C)C)C1C | c1cc[nH]c1 | 196.279 | 58.3758 | 1.29729 | 3 | 3 | 25 | 66.83 |
CC=COC1=CC(Cl)=CC=CC1=N | CC=COc1cc(Cl)cccc1=N | false | CCCCC1CC(C)CCCC1C | N=c1cccccc1 | 195.649 | 52.7487 | 2.73187 | 2 | 1 | 23 | 33.08 |
CC1NCC11CC=CC2=C1SN=C2 | CC1NCC12CC=Cc1cnsc12 | false | CC1CCC12CCCC1CCCC12 | C1=Cc2cnsc2C2(C1)CNC2 | 192.287 | 54.9077 | 1.7895 | 3 | 1 | 25 | 24.92 |
C=C1OCC2=C1OC1=C(C2)N=CS1 | C=C1OCC2=C1Oc1scnc1C2 | false | CC1CCC2CC3CCCC3CC12 | C=C1OCC2=C1Oc1scnc1C2 | 193.227 | 48.564 | 1.876 | 4 | 0 | 20 | 31.35 |
CC1=C(C2CO2)C(=CN1)S(N)(=O)=O | Cc1[nH]cc(S(N)(=O)=O)c1C1CO1 | false | CC1CCC(C(C)(C)C)C1C1CC1 | c1cc(C2CO2)c[nH]1 | 202.235 | 45.5959 | 0.04182 | 3 | 2 | 23 | 88.48 |
CNC1=C(C=C(C1)OC)S(N)(=O)=O | CNC1=C(S(N)(=O)=O)C=C(OC)C1 | false | CCC1CC(CC)C(C(C)(C)C)C1 | C1=CCC=C1 | 204.251 | 48.9019 | -0.3601 | 4 | 2 | 25 | 81.42 |
CC1=NOC2(C)CCC1S(=O)(=O)C2 | CC1=NOC2(C)CCC1S(=O)(=O)C2 | true | CC1CCC2(C)CCC1C(C)(C)C2 | O=S1(=O)CC2CCC1C=NO2 | 203.263 | 49.4078 | 0.7284 | 4 | 0 | 26 | 55.73 |
CNN=CNC(=S)NC1(C)CC1C | CNN=CNC(=S)NC1(C)CC1C | true | CCCCCC(C)CC1(C)CC1C | C1CC1 | 200.311 | 58.6071 | 0.4117 | 3 | 3 | 29 | 48.45 |
CCS(=O)(=O)N(O)CCC=NOC | CCS(=O)(=O)N(O)CCC=NOC | true | CCCCCCC(C)C(C)(C)CC | 210.255 | 48.0713 | 0.0496 | 5 | 1 | 27 | 79.2 |
|
CC1=CCN(C(=S)NC=O)C(=N)N1 | CC1=CCN(C(=S)NC=O)C(=N)N1 | true | CCCC(C)C1CCC(C)CC1C | N=C1NC=CCN1 | 198.251 | 53.1231 | -0.23893 | 3 | 3 | 23 | 68.22 |
CC(=C)C1=C2SN=C(C)N2C(=N)S1 | C=C(C)c1sc(=N)n2c(C)nsc12 | false | CC(C)C1CC(C)C2C(C)CCC12 | N=c1scc2sncn12 | 211.315 | 56.2457 | 2.27829 | 5 | 1 | 22 | 41.15 |
C=CC(ON1CC=CS1(=O)=O)C=C | C=CC(C=C)ON1CC=CS1(=O)=O | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)C=CCN1 | 201.247 | 50.0328 | 0.8177 | 3 | 0 | 24 | 46.61 |
CC(C)CC1COC(C#C)S1(=O)=O | C#CC1OCC(CC(C)C)S1(=O)=O | false | CCC1CCC(CC(C)C)C1(C)C | O=S1(=O)CCOC1 | 202.275 | 50.7358 | 0.8054 | 3 | 0 | 27 | 43.37 |
CC#CC1CN=C2N(O)C(=O)SN12 | CC#CC1CN=C2N(O)C(=O)SN21 | false | CCCC1CCC2C(C)C(C)CC12 | O=C1NC2=NCCN2S1 | 197.219 | 47.9915 | 0.5229 | 5 | 1 | 20 | 56.14 |
O=C1CS(=O)(=O)OC2CC1(C2)C#C | C#CC12CC(C1)OS(=O)(=O)CC2=O | false | CCC12CC(CC(C)(C)CC1C)C2 | O=C1CS(=O)(=O)OC2CC1C2 | 200.215 | 44.1668 | -0.3025 | 4 | 0 | 21 | 60.44 |
CCN=C1CN(C)CCS(=O)(=O)N1 | CCN=C1CN(C)CCS(=O)(=O)N1 | true | CCCC1CC(C)CCC(C)(C)C1 | N=C1CNCCS(=O)(=O)N1 | 205.283 | 52.3955 | -0.7304 | 4 | 1 | 28 | 61.77 |
COC1=CC(O)CNC(=S)NC=N1 | COC1=CC(O)CNC(=S)NC=N1 | true | CCC1CCCC(C)CCC(C)C1 | S=C1NC=NC=CCCN1 | 201.251 | 53.3272 | -0.6589 | 4 | 3 | 24 | 65.88 |
O=C1SN2C(=C1)C(=COC2=O)C#C | C#Cc1coc(=O)n2sc(=O)cc12 | false | CCC1CCC(C)C2CC(C)CC12 | O=c1cc2ccoc(=O)n2s1 | 193.183 | 48.015 | 0.2955 | 5 | 0 | 16 | 51.69 |
CNC(=NC)C1=CSC(CO)=C1Cl | CN=C(NC)c1csc(CO)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1ccsc1 | 218.709 | 56.7725 | 1.4896 | 3 | 2 | 24 | 44.62 |
ON1C2CC2C2=C(CC1=N)SC=N2 | N=C1Cc2scnc2C2CC2N1O | false | CC1CC2CCCC2C2CC2C1C | N=C1Cc2scnc2C2CC2N1 | 195.247 | 48.3162 | 1.22357 | 4 | 2 | 22 | 60.21 |
CC=C(CC(C)NN=C)S(C)(=O)=O | C=NNC(C)CC(=CC)S(C)(=O)=O | false | CCCC(C)CC(CC)C(C)(C)C | 204.295 | 55.3645 | 0.9186 | 4 | 1 | 29 | 58.53 |
|
OC12C=CCC=C1CCCS2(=O)=O | O=S1(=O)CCCC2=CCC=CC21O | false | CC1(C)CCCC2CCCCC21C | O=S1(=O)CCCC2=CCC=CC21 | 200.259 | 49.8106 | 0.7699 | 3 | 1 | 25 | 54.37 |
NC(=S)NN1CCC2OC(CO)C12 | NC(=S)NN1CCC2OC(CO)C21 | false | CCC1CC2CCC(CC(C)C)C12 | C1CC2OCC2N1 | 203.267 | 50.7789 | -1.4314 | 4 | 3 | 26 | 70.75 |
CC1CON=CC(C1)NC(=S)NO | CC1CON=CC(NC(=S)NO)C1 | false | CCC(C)CC1CCCCC(C)C1 | C1=NOCCCC1 | 203.267 | 52.6689 | 0.2505 | 4 | 3 | 26 | 65.88 |
CNCC1C(C=C)N1C1=CC=NS1 | C=CC1C(CNC)N1c1ccns1 | false | CCCC1C(CC)C1C1CCCC1 | c1cc(N2CC2)sn1 | 195.291 | 56.2927 | 1.1057 | 4 | 1 | 26 | 27.93 |
CC1(C)CCNC(=S)N1CC(N)=N | CC1(C)CCNC(=S)N1CC(=N)N | false | CC(C)CC1C(C)CCCC1(C)C | S=C1NCCCN1 | 200.311 | 57.9168 | 0.28117 | 2 | 3 | 29 | 65.14 |
CCNCCN=C1OS(=O)(=O)C=N1 | CCNCCN=C1N=CS(=O)(=O)O1 | false | CCCCCCC1CCC(C)(C)C1 | N=C1N=CS(=O)(=O)O1 | 205.239 | 49.3425 | -0.6598 | 5 | 1 | 24 | 80.12 |
CN1C(CN)C2CC2C2=C1SN=C2 | CN1c2sncc2C2CC2C1CN | false | CCC1C(C)C2CCCC2C2CC12 | c1nsc2c1C1CC1CN2 | 195.291 | 54.2074 | 1.0237 | 4 | 1 | 26 | 42.15 |
O=C1NSC(=N1)C1C2NC2C2OC12 | O=c1nc(C2C3NC3C3OC32)s[nH]1 | false | CC1CCC(C2C3CC3C3CC32)C1 | O=c1nc(C2C3NC3C3OC32)s[nH]1 | 197.219 | 44.8484 | -0.9636 | 5 | 2 | 20 | 80.22 |
CCC1NC(=S)NC11CCCC1O | CCC1NC(=S)NC12CCCC2O | false | CCC1CC(C)CC12CCCC2C | S=C1NCC2(CCCC2)N1 | 200.307 | 55.5372 | 0.5263 | 2 | 3 | 29 | 44.29 |
CCCC(C)(C#C)C(C)S(N)(=O)=O | C#CC(C)(CCC)C(C)S(N)(=O)=O | false | CCCC(C)(CC)C(C)C(C)(C)C | 203.307 | 54.4172 | 1.103 | 2 | 1 | 30 | 60.16 |
|
C1C2=NOCON=C2C2=C1C=CS2 | c1cc2c(s1)C1=NOCON=C1C2 | false | C1CCC2CC3CCCC3C2CC1 | c1cc2c(s1)C1=NOCON=C1C2 | 194.215 | 49.032 | 1.3686 | 5 | 0 | 19 | 43.18 |
CC=CC1NCC1C=CS(O)(=O)=O | CC=CC1NCC1C=CS(=O)(=O)O | false | CCCC1CCC1CCC(C)(C)C | C1CNC1 | 203.263 | 50.7833 | 0.552 | 3 | 2 | 26 | 66.4 |
CC1=NSC(=C1)C1CCCCC=C1 | Cc1cc(C2C=CCCCC2)sn1 | false | CC1CCC(C2CCCCCC2)C1 | C1=CC(c2ccns2)CCCC1 | 193.315 | 57.2 | 3.66532 | 2 | 0 | 28 | 12.89 |
CC12C(O)C1C=CS(=O)(=O)CC2=O | CC12C(=O)CS(=O)(=O)C=CC1C2O | false | CC1CC(C)(C)CCC2C(C)C12C | O=C1CS(=O)(=O)C=CC2CC12 | 202.231 | 45.5376 | -0.5054 | 4 | 1 | 23 | 71.44 |
CN1CC(O)(C1)S(=O)(=O)CC(C)=C | C=C(C)CS(=O)(=O)C1(O)CN(C)C1 | false | CC(C)CC(C)(C)C1(C)CC(C)C1 | C1CNC1 | 205.279 | 51.0476 | -0.3887 | 4 | 1 | 28 | 57.61 |
OC1C2CC1C1=CSC=C1C1NC21 | OC1C2CC1C1NC1c1cscc12 | false | CC1C2CC1C1CC1C1CCCC21 | c1scc2c1C1CC(C1)C1NC21 | 193.271 | 50.8385 | 1.239 | 3 | 2 | 24 | 42.17 |
COC(=O)C(C#CC)C1=NN=CS1 | CC#CC(C(=O)OC)c1nncs1 | false | CCCC(C(C)CC)C1CCCC1 | c1nncs1 | 196.231 | 48.116 | 0.818 | 5 | 0 | 21 | 52.08 |
CC12C3CC(O)C1N(C3)CS2(=O)=O | CC12C3CC(O)C1N(C3)CS2(=O)=O | true | CC1CC2CC3CC(C)(C)C2(C)C13 | O=S1(=O)CN2CC3CCC2C31 | 203.263 | 46.7996 | -0.804 | 4 | 1 | 26 | 57.61 |
NC(=O)NC1=C(N)SC(C=C)=C1Cl | C=Cc1sc(N)c(NC(N)=O)c1Cl | false | CCC1CC(C)C(CC(C)C)C1C | c1ccsc1 | 217.681 | 57.0385 | 2.1173 | 3 | 3 | 21 | 81.14 |
CS(=O)(=O)N1CC(CC#C)NC1=O | C#CCC1CN(S(C)(=O)=O)C(=O)N1 | false | CCCC1CC(C)C(C(C)(C)C)C1 | O=C1NCCN1 | 202.235 | 47.3195 | -0.6369 | 3 | 1 | 23 | 66.48 |
CC1=CCC2OC1(C2=O)S(N)(=O)=O | CC1=CCC2OC1(S(N)(=O)=O)C2=O | false | CC1CCC2CC1(C(C)(C)C)C2C | O=C1C2C=CCC1O2 | 203.219 | 44.0922 | -0.7109 | 4 | 1 | 22 | 86.46 |
OC1=C(C#N)C(Cl)=C2CN=CNN12 | N#Cc1c(Cl)c2n(c1O)NC=NC2 | false | CCC1C(C)C2CCCCC2C1C | C1=NCc2cccn2N1 | 196.597 | 47.3785 | 0.80418 | 5 | 2 | 18 | 73.34 |
CON(C(N)=S)C1=C(SC=C1)C#C | C#Cc1sccc1N(OC)C(N)=S | false | CCC1CCCC1C(CC)C(C)C | c1ccsc1 | 212.299 | 58.5274 | 1.3408 | 3 | 1 | 21 | 38.49 |
OS(=O)(=O)C1CCCC1N1CCC1 | O=S(=O)(O)C1CCCC1N1CCC1 | false | CC(C)(C)C1CCCC1C1CCC1 | C1CCC(N2CCC2)C1 | 205.279 | 49.1656 | 0.501 | 3 | 1 | 28 | 57.61 |
OC12C=NOC1COC1=C2SC=C1 | OC12C=NOC1COc1ccsc12 | false | CC12CCCC1CCC1CCCC12 | C1=NOC2COc3ccsc3C12 | 197.215 | 47.0758 | 0.7127 | 5 | 1 | 20 | 51.05 |
COC1C=CC2=C1SN1N=CN=C21 | COC1C=Cc2c1sn1ncnc21 | false | CCC1CCC2C3CCCC3CC12 | C1=Cc2c(sn3ncnc23)C1 | 193.231 | 49.648 | 1.5051 | 5 | 0 | 20 | 39.42 |
CC1CNC(=O)C(C1O)S(C)(=O)=O | CC1CNC(=O)C(S(C)(=O)=O)C1O | false | CC1CCC(C)C(C(C)(C)C)C1C | O=C1CCCCN1 | 207.251 | 46.8123 | -1.4736 | 4 | 2 | 26 | 83.47 |
OC1C=CC2C(CN2S1(=O)=O)C=C | C=CC1CN2C1C=CC(O)S2(=O)=O | false | CCC1CC2C1CCC(C)C2(C)C | O=S1(=O)CC=CC2CCN21 | 201.247 | 48.2476 | -0.3092 | 3 | 1 | 24 | 57.61 |
NC1C2CC2C(=CC1O)S(O)(=O)=O | NC1C(O)C=C(S(=O)(=O)O)C2CC21 | false | CC1CC(C(C)(C)C)C2CC2C1C | C1=CC2CC2CC1 | 205.235 | 45.2108 | -0.904 | 4 | 3 | 24 | 100.62 |
CC1CCC1(C)NC(=S)N(N)C=O | CC1CCC1(C)NC(=S)N(N)C=O | true | CCC(C)C(C)CC1(C)CCC1C | C1CCC1 | 201.295 | 54.6271 | 0.3816 | 3 | 2 | 28 | 58.36 |
CC(C1CNC1=O)C1=C(Cl)C=CS1 | CC(c1sccc1Cl)C1CNC1=O | false | CC1CCCC1C(C)C1CCC1C | O=C1NCC1Cc1cccs1 | 215.705 | 54.2437 | 2.251 | 2 | 1 | 23 | 29.1 |
CC12CC1(CS(=O)(=O)O2)C(O)C=O | CC12CC1(C(O)C=O)CS(=O)(=O)O2 | false | CCC(C)C12CC(C)(C)CC1(C)C2 | O=S1(=O)CC2CC2O1 | 206.219 | 42.3976 | -0.945 | 5 | 1 | 23 | 80.67 |
CC1=CC=CNC(=S)NC1C(N)=O | CC1=CC=CNC(=S)NC1C(N)=O | true | CC1CCCCC(C)C(C(C)C)C1 | S=C1NC=CC=CCN1 | 197.263 | 54.7488 | -0.222 | 2 | 3 | 24 | 67.15 |
COC(C)(C=NO)C1=CC=C(O)S1 | COC(C)(C=NO)c1ccc(O)s1 | false | CCCC(C)(CC)C1CCC(C)C1 | c1ccsc1 | 201.247 | 50.6233 | 1.7753 | 5 | 2 | 24 | 62.05 |
CC1C2C(=O)C3CN1C2(C)S3(=O)=O | CC1C2C(=O)C3CN1C2(C)S3(=O)=O | true | CC1C2CC3C(C)C1C3(C)C2(C)C | O=C1C2CN3CC1S(=O)(=O)C23 | 201.247 | 45.7778 | -0.5974 | 4 | 0 | 24 | 54.45 |
CNC(=S)NOCC(N)C=C(C)C | CNC(=S)NOCC(N)C=C(C)C | true | CCC(C)CCCC(C)CC(C)C | 203.311 | 58.1518 | 0.3054 | 3 | 3 | 30 | 59.31 |
|
C=CC(=C)C1=NC(OCC=O)=CS1 | C=CC(=C)c1nc(OCC=O)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1cscn1 | 195.243 | 52.904 | 1.92 | 4 | 0 | 22 | 39.19 |
N=C1NCCC2(CS(=O)(=O)N2)C1=O | N=C1NCCC2(CS(=O)(=O)N2)C1=O | true | CC1CCCC2(CC(C)(C)C2)C1C | N=C1NCCC2(CS(=O)(=O)N2)C1=O | 203.223 | 45.0069 | -1.80213 | 4 | 3 | 22 | 99.12 |
OS(=O)(=O)CC12CC1C(=C)CC=C2 | C=C1CC=CC2(CS(=O)(=O)O)CC12 | false | CC1CCCC2(CC(C)(C)C)CC12 | C=C1CC=CC2CC12 | 200.259 | 49.8526 | 1.3966 | 2 | 1 | 25 | 54.37 |
COC1C(CO)(NS1(=O)=O)C1CN1 | COC1C(CO)(C2CN2)NS1(=O)=O | false | CCC1C(C)(C)CC1(CC)C1CC1 | O=S1(=O)CC(C2CN2)N1 | 208.239 | 44.46 | -2.4052 | 5 | 3 | 25 | 97.57 |
ON1CC(NC1=S)C1CNCC=C1 | ON1CC(C2C=CCNC2)NC1=S | false | CC1CC(C2CCCCC2)CC1C | S=C1NCC(C2C=CCNC2)N1 | 199.279 | 53.5139 | -0.2901 | 3 | 3 | 26 | 47.53 |
CC(=O)C1=C2N=CNC(=O)C2=NS1 | CC(=O)c1snc2c(=O)[nH]cnc12 | false | CC(C)C1CCC2C(C)CCCC12 | O=c1[nH]cnc2csnc12 | 195.203 | 48.0402 | 0.5822 | 5 | 1 | 18 | 75.71 |
CC1=C(N)C(=NS1)C1=CCCC1N | Cc1snc(C2=CCCC2N)c1N | false | CC1CCC(C2CCCC2C)C1C | C1=C(c2ccsn2)CCC1 | 195.291 | 56.4498 | 1.53822 | 4 | 2 | 26 | 64.93 |
CCC1(C)C(C#C)S(=O)(=O)C1(C)C | C#CC1C(C)(CC)C(C)(C)S1(=O)=O | false | CCC1C(C)(C)C(C)(C)C1(C)CC | O=S1(=O)CCC1 | 200.303 | 54.0178 | 1.6115 | 2 | 0 | 29 | 34.14 |
CC1CC1CCOC1=NC(N)=NS1 | CC1CC1CCOc1nc(N)ns1 | false | CC1CCC(CCCC2CC2C)C1 | c1nsc(OCCC2CC2)n1 | 199.279 | 51.7044 | 1.5452 | 5 | 1 | 26 | 61.03 |
CC#CS(=O)(=O)C(C)(C=C)C(C)=C | C=CC(C)(C(=C)C)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)(CC)C(C)C | 198.287 | 55.7858 | 1.9028 | 2 | 0 | 27 | 34.14 |
|
CC(O)C1OCC2=C1NS(=O)(=O)C2 | CC(O)C1OCC2=C1NS(=O)(=O)C2 | true | CC(C)C1CCC2CC(C)(C)CC21 | O=S1(=O)CC2=C(COC2)N1 | 205.235 | 45.3693 | -1.0469 | 4 | 2 | 24 | 75.63 |
NC=NNC(CCO)CS(O)(=O)=O | NC=NNC(CCO)CS(=O)(=O)O | false | CCCCC(CCC)CC(C)(C)C | 211.243 | 47.7215 | -1.8832 | 5 | 4 | 26 | 125.01 |
|
OC1=C2C(NC1)=NC=C(O)S2(=O)=O | O=S1(=O)C(O)=CN=C2NCC(O)=C21 | false | CC1CCC2CCC(C)C(C)(C)C12 | O=S1(=O)C=CN=C2NCC=C21 | 202.191 | 44.7241 | -0.457 | 6 | 3 | 19 | 98.99 |
CNC1CNC(=S)N(O)C(C1)=CC | CC=C1CC(NC)CNC(=S)N1O | false | CCC1CCC(C)C(C)C(CC)C1 | C=C1CCCNC(=S)N1 | 201.295 | 55.4479 | 0.4476 | 3 | 3 | 28 | 47.53 |
CC1C2C1C1=CSN=C1N=CN2N | CC1C2c3csnc3N=CN(N)C12 | false | CC1CCC2CCCC2C2C(C)C12 | C1=Nc2nscc2C2CC2N1 | 194.263 | 51.9854 | 1.0941 | 5 | 1 | 23 | 54.51 |
COC12CCC(C)(C)C1NS2(=O)=O | COC12CCC(C)(C)C1NS2(=O)=O | true | CCC12CCC(C)(C)C1CC2(C)C | O=S1(=O)NC2CCCC21 | 205.279 | 48.5985 | 0.4507 | 3 | 1 | 28 | 55.4 |
N=C1NC(=S)NC11CCC(=O)CC1 | N=C1NC(=S)NC12CCC(=O)CC2 | false | CC1CCC2(CC1)CC(C)CC2C | N=C1NC(=S)NC12CCC(=O)CC2 | 197.263 | 52.8021 | 0.32327 | 3 | 3 | 24 | 64.98 |
CC=C1COC2=C1OC1=C2N=CS1 | CC=C1COc2c1oc1scnc21 | false | CCC1CCC2C3CCCC3CC12 | C=C1COc2c1oc1scnc21 | 193.227 | 51.032 | 2.685 | 4 | 0 | 20 | 35.26 |
NC1=C(SC(=NO)N1O)C#CC#C | C#CC#Cc1sc(=NO)n(O)c1N | false | CCCCC1CC(CC)C(C)C1C | N=c1[nH]ccs1 | 195.203 | 46.9664 | -0.3563 | 6 | 3 | 18 | 83.77 |
NC1=CC=C(S1)C(=O)C1(CN1)C#C | C#CC1(C(=O)c2ccc(N)s2)CN1 | false | CCC1(C(C)C2CCC(C)C2)CC1 | O=C(c1cccs1)C1CN1 | 192.243 | 52.6286 | 0.4882 | 4 | 2 | 21 | 65.03 |
C1CC1C=NN1N=CC2=C1SC=C2 | C(=Nn1ncc2ccsc21)C1CC1 | false | C1CC2CCC(CCC3CC3)C2C1 | C(=Nn1ncc2ccsc21)C1CC1 | 191.259 | 54.224 | 2.3417 | 4 | 0 | 22 | 30.18 |
CC1(CCCCO1)C1=NSC(=O)O1 | CC1(c2nsc(=O)o2)CCCCO1 | false | CC1CCC(C2(C)CCCCC2)C1 | O=c1oc(C2CCCCO2)ns1 | 201.247 | 47.805 | 1.512 | 5 | 0 | 24 | 52.33 |
ClC1=CN=CC(Cl)=C1C(=O)OC=C | C=COC(=O)c1c(Cl)cncc1Cl | false | CCCC(C)C1C(C)CCCC1C | c1ccncc1 | 218.039 | 49.8695 | 2.6887 | 3 | 0 | 18 | 39.19 |
CC1=C2SC=C(N)N2C2=C1N=CO2 | Cc1c2ncoc2n2c(N)csc12 | false | CC1CCC2C(C)C3CCCC3C12 | c1nc2cc3sccn3c2o1 | 193.231 | 51.9904 | 2.03262 | 5 | 1 | 20 | 56.46 |
NCCN1C=CCN(N2CC2)C1=S | NCCN1C=CCN(N2CC2)C1=S | true | CCCC1CCCC(C2CC2)C1C | S=C1NC=CCN1N1CC1 | 198.295 | 55.7774 | -0.4081 | 3 | 1 | 27 | 35.51 |
CC1CCC2(CC2)CCS(=O)(=O)O1 | CC1CCC2(CC2)CCS(=O)(=O)O1 | true | CC1CCC2(CCC(C)(C)C1)CC2 | O=S1(=O)CCC2(CCCO1)CC2 | 204.291 | 49.8518 | 1.6854 | 3 | 0 | 29 | 43.37 |
C=CC1CC(C1)OCC1=NN=CS1 | C=CC1CC(OCc2nncs2)C1 | false | CCC1CC(CCC2CCCC2)C1 | c1nnc(COC2CCC2)s1 | 196.275 | 51.407 | 2.0193 | 4 | 0 | 25 | 35.01 |
CN(N=CC(C)(C=C)C=C)C(N)=S | C=CC(C)(C=C)C=NN(C)C(N)=S | false | CCC(C)(CC)CCC(C)C(C)C | 197.307 | 61.5414 | 1.5259 | 2 | 1 | 28 | 41.62 |
|
NC1=C(CON=C)SC(NC=O)=C1 | C=NOCc1sc(NC=O)cc1N | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 199.235 | 52.7561 | 1.0308 | 5 | 2 | 22 | 76.71 |
CC(OC(C)=C)C1=CN(O)C(=O)S1 | C=C(C)OC(C)c1cn(O)c(=O)s1 | false | CC(C)CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 201.247 | 50.0775 | 1.7583 | 5 | 1 | 24 | 51.46 |
CC12CC(CN1C=O)C(=C)S2(=O)=O | C=C1C2CN(C=O)C(C)(C2)S1(=O)=O | false | CCC1CC2CC1(C)C(C)(C)C2C | C=C1C2CNC(C2)S1(=O)=O | 201.247 | 47.3418 | 0.123 | 3 | 0 | 24 | 54.45 |
CN1C(=C)S(=O)(=O)N2CCCN=C12 | C=C1N(C)C2=NCCCN2S1(=O)=O | false | CC1C2CCCCC2C(C)(C)C1C | C=C1NC2=NCCCN2S1(=O)=O | 201.251 | 49.4478 | -0.2055 | 4 | 0 | 24 | 52.98 |
C=CC1OCC(=N)N(C=C)S1(=O)=O | C=CC1OCC(=N)N(C=C)S1(=O)=O | true | CCC1CCC(C)C(CC)C1(C)C | N=C1COCS(=O)(=O)N1 | 202.235 | 48.6195 | 0.28127 | 4 | 1 | 23 | 70.46 |
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