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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C1C2NC2CC1C1CN1 | O=S(=O)(O)C1C(C2CN2)CC2NC21 | false | CC(C)(C)C1C(C2CC2)CC2CC21 | C1NC1C1CC2NC2C1 | 204.251 | 45.946 | -1.4251 | 4 | 3 | 25 | 98.25 |
CC1CONC(=S)N(CCN)C=N1 | CC1CONC(=S)N(CCN)C=N1 | true | CCCC1CCC(C)CCCC1C | S=C1NC=NCCON1 | 202.283 | 55.4001 | -0.5164 | 4 | 2 | 27 | 62.88 |
C1CN2C1CC=CCC1=NSN=C21 | C1=CCC2CCN2c2nsnc2C1 | false | C1CCC2CCC2C2CCCC2C1 | C1=CCC2CCN2c2nsnc2C1 | 193.275 | 53.121 | 1.6192 | 4 | 0 | 24 | 29.02 |
CNC(=S)NC(C)(C#N)C#CC=O | CNC(=S)NC(C)(C#N)C#CC=O | true | CCCCC(C)(CC)CC(C)CC | 195.247 | 52.6514 | -0.43512 | 3 | 2 | 22 | 64.92 |
|
CC12CC=CC(CONS1(=O)=O)O2 | CC12CC=CC(CONS1(=O)=O)O2 | true | CC1(C)CCCC2CCCC1(C)C2 | O=S1(=O)NOCC2C=CCC1O2 | 205.235 | 45.0425 | -0.0877 | 4 | 1 | 24 | 64.63 |
CC12OC1S(=O)(=O)N=C2N(O)C=N | CC12OC1S(=O)(=O)N=C2N(O)C=N | true | CCC(C)C1CC(C)(C)C2CC12C | O=S1(=O)N=CC2OC21 | 205.195 | 42.042 | -0.85843 | 5 | 2 | 20 | 106.35 |
CC(=O)OC1CS(=O)(=O)COC1=C | C=C1OCS(=O)(=O)CC1OC(C)=O | false | CC(C)CC1CC(C)(C)CCC1C | C=C1CCS(=O)(=O)CO1 | 206.219 | 44.4328 | -0.1657 | 5 | 0 | 23 | 69.67 |
CON1N2C3CC3N=C2C(Cl)=C1C | CON1C(C)=C(Cl)C2=NC3CC3N21 | false | CCC1C(C)C(C)C2CC3CC3C12 | C1=CC2=NC3CC3N2N1 | 199.641 | 48.868 | 1.1037 | 4 | 0 | 23 | 28.07 |
CC=C(C=O)C(CS(C)(=O)=O)C=O | CC=C(C=O)C(C=O)CS(C)(=O)=O | false | CCC(CC)C(CC)CC(C)(C)C | 204.247 | 49.0858 | -0.0087 | 4 | 0 | 25 | 68.28 |
|
O=C1COC1S(=O)(=O)C1CCC=C1 | O=C1COC1S(=O)(=O)C1C=CCC1 | false | CC1CCC1C(C)(C)C1CCCC1 | O=C1COC1S(=O)(=O)C1C=CCC1 | 202.231 | 45.8288 | 0.0452 | 4 | 0 | 23 | 60.44 |
O=CC1(CNCC2=C1SN=N2)C#N | N#CC1(C=O)CNCc2nnsc21 | false | CCC1(CC)CCCC2CCCC21 | C1Cc2snnc2CN1 | 194.219 | 44.9707 | -0.39842 | 6 | 1 | 19 | 78.67 |
CC1=C(O)C(Cl)=C(OCC#C)N1O | C#CCOc1c(Cl)c(O)c(C)n1O | false | CCCCC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 201.609 | 47.3563 | 1.40482 | 4 | 2 | 21 | 54.62 |
CC(CNC1=NSC(=N1)C#C)=NO | C#Cc1nc(NCC(C)=NO)ns1 | false | CCC(C)CCC1CCC(CC)C1 | c1ncsn1 | 196.235 | 51.2292 | 0.7814 | 6 | 2 | 21 | 70.4 |
NNC(=S)NC(CO)C1=CCCO1 | NNC(=S)NC(CO)C1=CCCO1 | true | CCC(C)CC(CC)C1CCCC1 | C1=COCC1 | 203.267 | 52.5826 | -1.0107 | 4 | 4 | 26 | 79.54 |
CC(O)C=CCC1=NSN(O)C1=N | CC(O)C=CCc1nsn(O)c1=N | false | CC(C)CCCC1CCC(C)C1C | N=c1cns[nH]1 | 201.251 | 47.668 | 0.14087 | 6 | 3 | 24 | 82.13 |
NC1CC1C1=NC2=C(S1)N=C(N)O2 | Nc1nc2sc(C3CC3N)nc2o1 | false | CC1CC2CC(C3CC3C)CC2C1 | c1nc2sc(C3CC3)nc2o1 | 196.235 | 49.4268 | 0.6811 | 6 | 2 | 21 | 90.96 |
O=CC1C2COC3CC3S(=O)(=O)N12 | O=CC1C2COC3CC3S(=O)(=O)N12 | true | CCC1C2CCC3CC3C(C)(C)C12 | O=S1(=O)C2CC2OCC2CN21 | 203.219 | 42.5438 | -1.261 | 4 | 0 | 22 | 63.45 |
CC1C(=C)C(=C)S(=O)(=O)CS1(=O)=O | C=C1C(=C)S(=O)(=O)CS(=O)(=O)C1C | false | CC1C(C)C(C)(C)CC(C)(C)C1C | C=C1CS(=O)(=O)CS(=O)(=O)C1=C | 222.287 | 50.4486 | 0.2455 | 4 | 0 | 23 | 68.28 |
O=S1(=O)OC2C3C4C5CC5C2C4C13 | O=S1(=O)OC2C3C4CC4C4C2C1C34 | false | CC1(C)CC2C3C4CC4C4C2C1C34 | O=S1(=O)OC2C3C4CC4C4C2C1C34 | 198.243 | 43.1378 | 0.2253 | 3 | 0 | 23 | 43.37 |
NC1=C(N2CC2)C2=C(O1)SC(=O)N2 | Nc1oc2sc(=O)[nH]c2c1N1CC1 | false | CC1CC2CC(C)C(C3CC3)C2C1 | O=c1[nH]c2c(N3CC3)coc2s1 | 197.219 | 51.3371 | 0.5848 | 5 | 2 | 20 | 75.03 |
ONC(=S)NN=C1CC(O)CC=C1 | ONC(=S)NN=C1C=CCC(O)C1 | false | CCC(C)CCC1CCCC(C)C1 | N=C1C=CCCC1 | 201.251 | 52.4717 | -0.0934 | 4 | 4 | 24 | 76.88 |
CC1CNNS(=O)(=O)C2NC1C2=O | CC1CNNS(=O)(=O)C2NC1C2=O | true | CC1CCCC(C)(C)C2CC1C2C | O=C1C2CCNNS(=O)(=O)C1N2 | 205.239 | 44.9409 | -2.0729 | 5 | 3 | 24 | 87.3 |
CC(NC(=O)C1CO1)C1=CSN=C1 | CC(NC(=O)C1CO1)c1cnsc1 | false | CC(CC(C)C1CC1)C1CCCC1 | O=C(NCc1cnsc1)C1CO1 | 198.247 | 48.4117 | 0.7191 | 4 | 1 | 23 | 54.52 |
CN1C2CC1C(C2)C1=NC(=N)NS1 | CN1C2CC(c3nc(=N)[nH]s3)C1C2 | false | CC1CCC(C2CC3CC2C3C)C1 | N=c1nc(C2CC3CC2N3)s[nH]1 | 196.279 | 49.6334 | 0.51067 | 4 | 2 | 25 | 55.77 |
OS(=O)(=O)C1ON=CN=C1NC=C | C=CNC1=NC=NOC1S(=O)(=O)O | false | CCCC1CCCCC1C(C)(C)C | C1=NC=NOC1 | 205.195 | 45.6813 | -0.6946 | 6 | 2 | 20 | 100.35 |
CCS(=O)(=O)C1=NCC(=O)C2CN12 | CCS(=O)(=O)C1=NCC(=O)C2CN12 | true | CCC(C)(C)C1CCC(C)C2CC21 | O=C1CN=CN2CC12 | 202.235 | 47.2638 | -0.956 | 5 | 0 | 23 | 66.58 |
CC1=CC(Cl)=C2N(CC2=N1)C1CC1 | Cc1cc(Cl)c2c(n1)CN2C1CC1 | false | CC1CC(C)C2C(C1)CC2C1CC1 | c1cnc2c(c1)N(C1CC1)C2 | 194.665 | 53.189 | 2.52582 | 2 | 0 | 24 | 16.13 |
CC(N)C1=C(CN(C)C)SC(C)=C1 | Cc1cc(C(C)N)c(CN(C)C)s1 | false | CC(C)CC1CC(C)CC1C(C)C | c1ccsc1 | 198.335 | 59.0494 | 2.13782 | 3 | 1 | 31 | 29.26 |
C=CC=NN1C(=O)SC=C1NC=N | C=CC=Nn1c(NC=N)csc1=O | false | CCCCC1C(C)CCC1CCC | O=c1[nH]ccs1 | 196.235 | 55.0724 | 0.94867 | 5 | 2 | 21 | 70.24 |
OCC1=CNC(=O)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)C(=O)NC=C1CO | false | CCC1CCC(C)C(C)(C)CC1C | C=C1C=CNC(=O)S(=O)(=O)N1 | 204.207 | 44.896 | -0.9811 | 4 | 3 | 21 | 95.5 |
CC(=O)C(O)C=NN1C=CSC1=N | CC(=O)C(O)C=Nn1ccsc1=N | false | CC(C)C(C)CCC1CCCC1C | N=c1[nH]ccs1 | 199.235 | 48.7415 | -0.18713 | 6 | 2 | 22 | 78.44 |
C=CC12COC(C3CC13)S(=O)(=O)O2 | C=CC12COC(C3CC31)S(=O)(=O)O2 | false | CCC12CCC(C3CC31)C(C)(C)C2 | O=S1(=O)OC2COC1C1CC21 | 202.231 | 44.2698 | 0.2636 | 4 | 0 | 23 | 52.6 |
CCC1=C(Cl)C=C(N)N1C(C)C=C | C=CC(C)n1c(N)cc(Cl)c1CC | false | CCC(C)C1C(C)CC(C)C1CC | c1cc[nH]c1 | 198.697 | 58.1404 | 3.0331 | 2 | 1 | 28 | 30.95 |
O=C1SC=C2CNC3CC3CNN12 | O=c1scc2n1NCC1CC1NC2 | false | CC1CCC2CCC3CC3CCC12 | O=c1scc2n1NCC1CC1NC2 | 197.263 | 51.5414 | -0.055 | 5 | 2 | 24 | 46.06 |
CCNC(=S)N1C(=N)C2CN2C1=O | CCNC(=S)N1C(=N)C2CN2C1=O | true | CCCC(C)C1C(C)C2CC2C1C | N=C1NC(=O)N2CC12 | 198.251 | 51.7304 | -0.02213 | 3 | 2 | 23 | 59.2 |
C1CC1C1=C(SC=C1)C1=CSN=N1 | c1cc(C2CC2)c(-c2csnn2)s1 | false | C1CCC(C2CCCC2C2CC2)C1 | c1cc(C2CC2)c(-c2csnn2)s1 | 208.311 | 55.197 | 3.144 | 4 | 0 | 21 | 25.78 |
C=CCCOCC1=NNC(=S)NO1 | C=CCCOCC1=NNC(=S)NO1 | true | CCCCCCC1CCC(C)CC1 | S=C1NN=CON1 | 201.251 | 53.0224 | 0.3019 | 4 | 2 | 24 | 54.88 |
CC1=CN2C=C(C#C)C(Cl)=CC2=C1 | C#Cc1cn2cc(C)cc2cc1Cl | false | CCC1CC2CC(C)CC2CC1C | c1ccn2cccc2c1 | 189.645 | 55.079 | 2.88242 | 1 | 0 | 21 | 4.41 |
CC1=NC2=C(S1)C(C=C)C(CO)C2 | C=CC1c2sc(C)nc2CC1CO | false | CCC1CC2CC(C)CC2C1CC | c1nc2c(s1)CCC2 | 195.287 | 54.0688 | 1.88572 | 3 | 1 | 26 | 33.12 |
CC(O)C(ON(C)S(C)(=O)=O)=NN | CC(O)C(=NN)ON(C)S(C)(=O)=O | false | CCC(CC(C)C(C)(C)C)C(C)C | 211.243 | 46.995 | -1.5376 | 6 | 2 | 26 | 105.22 |
|
CCN=CN1CCC2=C1N=C(C)S2 | CCN=CN1CCc2sc(C)nc21 | false | CCCCC1CCC2CC(C)CC12 | c1nc2c(s1)CCN2 | 195.291 | 56.934 | 1.86222 | 3 | 0 | 26 | 28.49 |
O1C2C3OC=CC1C1=C(SN=N1)C23 | C1=CC2OC3C(O1)C3c1snnc12 | false | C1CC2C3CCCC4C(C3)C4C2C1 | C1=CC2OC3C(O1)C3c1snnc12 | 194.215 | 44.277 | 0.9877 | 5 | 0 | 19 | 44.24 |
NC1(CCC2=C(SN=C12)C#C)C#C | C#Cc1snc2c1CCC2(N)C#C | false | CCC1CCC2C1CCC2(C)CC | c1snc2c1CCC2 | 188.255 | 53.0684 | 0.8578 | 3 | 1 | 21 | 38.91 |
CN1CC(CC2(CC2)NC1=S)C=O | CN1CC(C=O)CC2(CC2)NC1=S | false | CCC1CC(C)C(C)CC2(CC2)C1 | S=C1NCCCC2(CC2)N1 | 198.291 | 54.4997 | 0.5441 | 2 | 1 | 27 | 32.34 |
NC(=S)NOCC1C(C=C)C1C#N | C=CC1C(C#N)C1CONC(N)=S | false | CCC1C(CC)C1CCCC(C)C | C1CC1 | 197.263 | 52.1531 | 0.32298 | 3 | 2 | 24 | 71.07 |
CCCC1=CC(CN)=C(OC=C)S1 | C=COc1sc(CCC)cc1CN | false | CCCC1CC(CC)C(CCC)C1 | c1ccsc1 | 197.303 | 57.0304 | 2.6816 | 3 | 1 | 28 | 35.25 |
CC1=CC2=C(C(N)=NS2)C(C)=C1N | Cc1cc2snc(N)c2c(C)c1N | false | CC1CC2CCC(C)C2C(C)C1C | c1ccc2sncc2c1 | 193.275 | 57.9188 | 2.07754 | 4 | 2 | 24 | 64.93 |
CC1C2C(N2C)C2=CSN=C2C1=C | C=C1c2nscc2C2C(C1C)N2C | false | CC1C(C)C2C(C)C2C2CCCC12 | C=C1CC2NC2c2csnc21 | 192.287 | 54.604 | 2.1611 | 3 | 0 | 25 | 15.9 |
C#CC1=CC2(CCO2)C2=C1SN=N2 | C#CC1=CC2(CCO2)c2nnsc21 | false | CCC1CC2(CCC2)C2CCCC12 | C1=CC2(CCO2)c2nnsc21 | 190.227 | 48.966 | 1.1839 | 4 | 0 | 19 | 35.01 |
CC1=NC=C2N1SN1C=CCN=C21 | Cc1ncc2n1SN1C=CCN=C21 | false | CC1CCC2C1CC1CCCCC12 | C1=CN2Sn3cncc3C2=NC1 | 192.247 | 52.336 | 1.19232 | 5 | 0 | 21 | 33.42 |
NC1=CN(OC2CCNC2)C(=N)S1 | N=c1sc(N)cn1OC1CCNC1 | false | CC1CC(C)C(CC2CCCC2)C1 | N=c1sccn1OC1CCNC1 | 200.267 | 50.4308 | -0.59823 | 6 | 3 | 25 | 76.06 |
CC1C2NC(=S)N(O)C2CC11CO1 | CC1C2NC(=S)N(O)C2CC12CO2 | false | CC1CC2C(CC3(CC3)C2C)C1C | S=C1NC2CC3(CO3)CC2N1 | 200.263 | 49.3992 | 0.1117 | 3 | 2 | 25 | 48.03 |
CC(=C)C(=O)N(CCO)S(C)(=O)=O | C=C(C)C(=O)N(CCO)S(C)(=O)=O | false | CCCC(C(C)C(C)C)C(C)(C)C | 207.251 | 48.4566 | -0.657 | 4 | 1 | 26 | 74.68 |
|
CCC(=C)C1=C(C)NC2=C1N=CS2 | C=C(CC)c1c(C)[nH]c2scnc12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2ncsc2[nH]1 | 192.287 | 58.0327 | 3.35602 | 2 | 1 | 25 | 28.68 |
CC1OC2(C)OC(CS2(=O)=O)C1O | CC1OC2(C)OC(CS2(=O)=O)C1O | true | CC1CC2(C)CC(CC2(C)C)C1C | O=S1(=O)CC2CCOC1O2 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 72.83 |
O=CC1C2(CC2)ON=CCS1(=O)=O | O=CC1C2(CC2)ON=CCS1(=O)=O | true | CCC1C(C)(C)CCCCC12CC2 | O=S1(=O)CC=NOC2(CC2)C1 | 203.219 | 45.1808 | -0.4827 | 5 | 0 | 22 | 72.8 |
C=COCOC1C2NS(=O)(=O)NC12 | C=COCOC1C2NS(=O)(=O)NC21 | false | CCCCCC1C2CC(C)(C)CC12 | O=S1(=O)NC2CC2N1 | 206.223 | 43.7892 | -1.3224 | 4 | 2 | 23 | 76.66 |
CNC1=NCC(N=CN1)S(C)(=O)=O | CNC1=NCC(S(C)(=O)=O)N=CN1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=NCCN=CN1 | 204.255 | 51.6212 | -1.436 | 6 | 2 | 25 | 82.92 |
CNC1=CNNC1=CS(=O)(=O)C=O | CNC1=CNNC1=CS(=O)(=O)C=O | true | CCC1CCCC1CC(C)(C)CC | C=C1C=CNN1 | 203.223 | 47.1674 | -1.3986 | 6 | 3 | 22 | 87.3 |
NC1=C(O)SN=C1C1CN1CC#C | C#CCN1CC1c1nsc(O)c1N | false | CCCC1CC1C1CCC(C)C1C | c1cc(C2CN2)ns1 | 195.247 | 51.3382 | 0.4208 | 5 | 2 | 22 | 62.15 |
NC(=O)C1CC2=C(N1)C(CO)=NS2 | NC(=O)C1Cc2snc(CO)c2N1 | false | CCC1CCC2CC(C(C)C)CC12 | c1nsc2c1NCC2 | 199.235 | 48.3459 | -0.5427 | 5 | 3 | 22 | 88.24 |
CN(O)C=NS(=O)(=O)CC(=C)C#C | C#CC(=C)CS(=O)(=O)N=CN(C)O | false | CCC(C)CC(C)(C)CCC(C)C | 202.235 | 49.8013 | -0.1451 | 3 | 1 | 23 | 69.97 |
|
OC1CCC2C(C1)N=C1C=NSN21 | OC1CCC2C(C1)N=C1C=NSN12 | false | CC1CCC2C(C1)CC1CCCC12 | C1=NSN2C1=NC1CCCCC12 | 197.263 | 52.7908 | 0.6301 | 5 | 1 | 24 | 48.19 |
CC12CC=NN1CC2OS(C)(=O)=O | CC12CC=NN1CC2OS(C)(=O)=O | true | CC(C)(C)CC1CC2CCCC21C | C1=NN2CCC2C1 | 204.251 | 47.9368 | -0.205 | 5 | 0 | 25 | 58.97 |
CC12CC(C1)C(=N2)N1N=NSC1=O | CC12CC(C1)C(n1nnsc1=O)=N2 | false | CC1CCCC1C1CC2(C)CC1C2 | O=c1snnn1C1=NC2CC1C2 | 196.235 | 48.131 | 0.1287 | 6 | 0 | 21 | 60.14 |
CC1(NC(CC1=O)C#N)S(C)(=O)=O | CC1(S(C)(=O)=O)NC(C#N)CC1=O | false | CCC1CC(C)C(C)(C(C)(C)C)C1 | O=C1CCNC1 | 202.235 | 45.4095 | -0.79822 | 5 | 1 | 23 | 87.03 |
CN1CC(=O)CCN2SC(=N)N=C12 | CN1CC(=O)CCn2sc(=N)nc21 | false | CC1CCC2CC(C)CC2C(C)C1 | N=c1nc2n(s1)CCC(=O)CN2 | 198.251 | 48.8527 | -0.16693 | 6 | 1 | 23 | 61.98 |
CC1(C2CC2)C2CS(=O)(=O)C=CC12 | CC1(C2CC2)C2C=CS(=O)(=O)CC21 | false | CC1(C)CCC2C(C1)C2(C)C1CC1 | O=S1(=O)C=CC2C(C1)C2C1CC1 | 198.287 | 50.7378 | 1.5908 | 2 | 0 | 27 | 34.14 |
CN(C(N)=S)C(C)=CCOC=NO | CC(=CCOC=NO)N(C)C(N)=S | false | CCCCCCC(C)C(C)C(C)C | 203.267 | 54.5359 | 0.4997 | 4 | 2 | 26 | 71.08 |
|
NC=C1N=C(N)C2NC2CS1(=O)=O | NC=C1N=C(N)C2NC2CS1(=O)=O | true | CCC1CC(C)C2CC2CC1(C)C | C=C1N=CC2NC2CS1(=O)=O | 202.239 | 48.3913 | -2.13 | 6 | 3 | 23 | 120.48 |
CCC(=O)CN1N=CCOS1(=O)=O | CCC(=O)CN1N=CCOS1(=O)=O | true | CCC(C)CC1CCCCC1(C)C | O=S1(=O)NN=CCO1 | 206.223 | 45.3678 | -0.4717 | 5 | 0 | 23 | 76.04 |
CNCC=CN(CC=C)S(N)(=O)=O | C=CCN(C=CCNC)S(N)(=O)=O | false | CCCCCC(CCC)C(C)(C)C | 205.283 | 53.0769 | -0.589 | 3 | 2 | 28 | 75.43 |
|
C=C1C=CS(=O)(=O)C=NN=C1C#C | C#CC1=NN=CS(=O)(=O)C=CC1=C | false | CCC1CCCC(C)(C)CCC1C | C=C1C=CS(=O)(=O)C=NN=C1 | 194.215 | 51.9598 | 0.5022 | 4 | 0 | 19 | 58.86 |
CNC(C)(C)C1OC2=NSC(C)=C12 | CNC(C)(C)C1Oc2nsc(C)c21 | false | CCC(C)(C)C1CC2CCC(C)C21 | c1snc2c1CO2 | 198.291 | 53.3587 | 1.88302 | 4 | 1 | 27 | 34.15 |
CN(OC1C2CCCC1N2)C(N)=S | CN(OC1C2CCCC1N2)C(N)=S | true | CC(C)C(C)CC1C2CCCC1C2 | C1CC2CC(C1)N2 | 201.295 | 53.9841 | -0.0137 | 3 | 2 | 28 | 50.52 |
OCC1(CCC2=CSC(O)=C12)C=C | C=CC1(CO)CCc2csc(O)c21 | false | CCC1(CC)CCC2CCC(C)C21 | c1scc2c1CCC2 | 196.271 | 53.2656 | 1.816 | 3 | 2 | 25 | 40.46 |
CNS(=O)(=O)NNC1=C(C)SC=C1 | CNS(=O)(=O)NNc1ccsc1C | false | CCC(C)(C)CCC1CCCC1C | c1ccsc1 | 221.307 | 53.7939 | 0.43722 | 4 | 3 | 24 | 70.23 |
CC1CC=CCC(O)C2=CN=C1S2 | CC1CC=CCC(O)c2cnc1s2 | false | CC1CCCCC(C)C2CCC1C2 | C1=CCCc2ncc(s2)CC1 | 195.287 | 53.8628 | 2.63 | 3 | 1 | 26 | 33.12 |
C1C2C3CN=CN3C3=C(SC=N3)N12 | C1=NCC2C3CN3c3scnc3N12 | false | C1CC2C3CCCC3C3CC3C2C1 | C1=NCC2C3CN3c3scnc3N12 | 192.247 | 52.874 | 0.5622 | 5 | 0 | 21 | 31.5 |
CS(=O)(=O)CC=COC=CNC=O | CS(=O)(=O)CC=COC=CNC=O | true | CCCCCCCCCC(C)(C)C | 205.235 | 48.2755 | -0.2215 | 4 | 1 | 24 | 72.47 |
|
O=C1NC2=C(S1)C(CC2=O)C1CO1 | O=C1CC(C2CO2)c2sc(=O)[nH]c21 | false | CC1CC2C(C)CC(C3CC3)C2C1 | O=C1CC(C2CO2)c2sc(=O)[nH]c21 | 197.215 | 46.3682 | 0.5052 | 4 | 1 | 20 | 62.46 |
CC=C1COC=CC2(CN2)S1(=O)=O | CC=C1COC=CC2(CN2)S1(=O)=O | true | CCC1CCCCC2(CC2)C1(C)C | C=C1COC=CC2(CN2)S1(=O)=O | 201.247 | 48.5025 | 0.1484 | 4 | 1 | 24 | 65.31 |
CN1N=CNC2CC2NCS1(=O)=O | CN1N=CNC2CC2NCS1(=O)=O | true | CC1CCCC2CC2CCC1(C)C | O=S1(=O)CNC2CC2NC=NN1 | 204.255 | 48.5062 | -1.5175 | 5 | 2 | 25 | 73.8 |
NCC1(N)CC(C1)S(=O)(=O)NC=O | NCC1(N)CC(S(=O)(=O)NC=O)C1 | false | CCCC(C)(C)C1CC(C)(CC)C1 | C1CCC1 | 207.255 | 47.1143 | -2.1192 | 5 | 3 | 26 | 115.28 |
NC1=CSC(O)=C1C#CC1COC1 | Nc1csc(O)c1C#CC1COC1 | false | CC1CCC(C)C1CCC1CCC1 | C(#CC1COC1)c1ccsc1 | 195.243 | 51.5832 | 1.0338 | 4 | 2 | 22 | 55.48 |
COC1=NC=C(S1)C(=O)N(N)C=C | C=CN(N)C(=O)c1cnc(OC)s1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1cscn1 | 199.235 | 49.2199 | 0.6111 | 5 | 1 | 22 | 68.45 |
NC(N)=C1OC=C(OC=C)S1(=O)=O | C=COC1=COC(=C(N)N)S1(=O)=O | false | CCCC1CCC(C(C)C)C1(C)C | C=C1OC=CS1(=O)=O | 204.207 | 44.7706 | -0.5656 | 6 | 2 | 21 | 104.64 |
CNC1C(=C)C2=C(N=NS2)C1(C)N | C=C1c2snnc2C(C)(N)C1NC | false | CCC1C(C)C2CCCC2C1(C)C | C=C1CCc2nnsc21 | 196.279 | 53.3301 | 0.3268 | 5 | 2 | 25 | 63.83 |
[O-][N+](=O)C1=C(SC(=N)N1C=N)C=C | C=Cc1sc(=N)n(C=N)c1[N+](=O)[O-] | false | CCC1CC(C)C(CC)C1C(C)C | N=c1[nH]ccs1 | 198.207 | 49.0908 | 1.03544 | 6 | 2 | 19 | 95.77 |
CC=CNC(=S)N1CC1C#CC#C | C#CC#CC1CN1C(=S)NC=CC | false | CCCCC(C)C1CC1CCCC | C1CN1 | 190.271 | 57.6507 | 0.7153 | 1 | 1 | 23 | 15.04 |
O=CC1=NC(=O)C(=C1)C1=CSN=C1 | O=CC1=NC(=O)C(c2cnsc2)=C1 | false | CCC1CC(C)C(C2CCCC2)C1 | O=C1N=CC=C1c1cnsc1 | 192.199 | 48.597 | 0.7066 | 4 | 0 | 17 | 59.39 |
C=CC1C2C1S(=O)(=O)ON=C2C=O | C=CC1C2C(C=O)=NOS(=O)(=O)C12 | false | CCC1CCC(C)(C)C2C(CC)C12 | O=S1(=O)ON=CC2CC21 | 201.203 | 44.4688 | -0.2981 | 5 | 0 | 20 | 72.8 |
C=C1CCOC2(CC2)S(=O)(=O)CC1 | C=C1CCOC2(CC2)S(=O)(=O)CC1 | true | CC1CCCC2(CC2)C(C)(C)CC1 | C=C1CCOC2(CC2)S(=O)(=O)CC1 | 202.275 | 50.0778 | 1.2579 | 3 | 0 | 27 | 43.37 |
OC1CNCCC2=C(SC=C2)C1=O | O=C1c2sccc2CCNCC1O | false | CC1CCCCC2CCCC2C1C | O=C1CCNCCc2ccsc21 | 197.259 | 51.23 | 0.4374 | 4 | 2 | 24 | 49.33 |
CC(=O)OCC1=CC2=C(OC=N2)S1 | CC(=O)OCc1cc2ncoc2s1 | false | CC(C)CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 197.215 | 47.356 | 1.9524 | 5 | 0 | 20 | 52.33 |
CN1C2CON=CC3=C(SC=N3)C12 | CN1C2CON=Cc3ncsc3C21 | false | CC1C2CCCCC3CCCC3C12 | C1=NOCC2NC2c2scnc21 | 195.247 | 49.952 | 0.8623 | 5 | 0 | 22 | 37.49 |
N=C1NC(=O)C2N1C(C#C)S2(=O)=O | C#CC1N2C(=N)NC(=O)C2S1(=O)=O | false | CCC1C2C(C)CC(C)C2C1(C)C | N=C1NC(=O)C2N1CS2(=O)=O | 199.191 | 43.0372 | -1.93323 | 4 | 2 | 18 | 90.33 |
OC1C2NC3=C(O)SC=C3COC12 | Oc1scc2c1NC1C(O)C1OC2 | false | CC1CCC2CCC3C(C)C3CC12 | c1scc2c1COC1CC1N2 | 199.231 | 47.9783 | 0.5075 | 5 | 3 | 22 | 61.72 |
OCS(=O)(=O)COC1CC1NN=C | C=NNC1CC1OCS(=O)(=O)CO | false | CCCC1CC1CCC(C)(C)CC | C1CC1 | 208.239 | 46.8353 | -1.3288 | 6 | 2 | 25 | 87.99 |
O=S1(=O)CCCC11CC1NCC#C | C#CCNC1CC12CCCS2(=O)=O | false | CCCCC1CC12CCCC2(C)C | O=S1(=O)CCCC12CC2 | 199.275 | 50.9925 | -0.0711 | 3 | 1 | 26 | 46.17 |
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