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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC23CC2CC=CN3C1=S | CN1CCC23CC2CC=CN3C1=S | true | CC1CCC23CC2CCCC3C1C | S=C1NCCC23CC2CC=CN13 | 194.303 | 56.279 | 1.5849 | 1 | 0 | 27 | 6.48 |
CCOC(C(C)O)C1=NSC=C1O | CCOC(c1nscc1O)C(C)O | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 203.263 | 49.8266 | 1.3071 | 5 | 2 | 26 | 62.58 |
OCC1COC2C3CS(=O)(=O)C2C13 | O=S1(=O)CC2C3OCC(CO)C2C31 | false | CCC1CCC2C3CC(C)(C)C2C13 | O=S1(=O)CC2C3CCOC2C31 | 204.247 | 44.8706 | -0.9633 | 4 | 1 | 25 | 63.6 |
OC1C=C2OC3(CC2CO3)S1(=O)=O | O=S1(=O)C(O)C=C2OC13CC2CO3 | false | CC1CC2CC3(CCC2C3)C1(C)C | O=S1(=O)CC=C2OC13CC2CO3 | 204.203 | 40.8846 | -0.6624 | 5 | 1 | 21 | 72.83 |
NCC1=CC(=NC=O)N=CC(Cl)=C1 | NCc1cc(Cl)cnc(=NC=O)c1 | false | CCCC1CCC(C)CC(CC)C1 | N=c1cccccn1 | 197.625 | 48.7654 | 0.2508 | 3 | 1 | 21 | 68.34 |
CC1OC2=C(SC(N)=N2)C(CN)=C1 | CC1C=C(CN)c2sc(N)nc2O1 | false | CCC1CC(C)CC2CC(C)CC12 | C1=Cc2scnc2OC1 | 197.263 | 53.6478 | 0.8483 | 5 | 2 | 24 | 74.16 |
NC1C(O)(CONS1(=O)=O)C1CN1 | NC1C(O)(C2CN2)CONS1(=O)=O | false | CC1C(C)(C)CCCC1(C)C1CC1 | O=S1(=O)CC(C2CN2)CON1 | 209.227 | 42.7234 | -3.1613 | 6 | 4 | 24 | 123.59 |
CC1CC(C)(OC2=CSN=N2)C1C | CC1CC(C)(Oc2csnn2)C1C | false | CC1CC(C)(CC2CCCC2)C1C | c1snnc1OC1CCC1 | 198.291 | 51.887 | 2.3515 | 4 | 0 | 27 | 35.01 |
CCC1=CSN=C1N1OCCC1=N | CCc1csnc1N1OCCC1=N | false | CCC1CCCC1C1CCCC1C | N=C1CCON1c1ccsn1 | 197.263 | 52.2667 | 1.82447 | 4 | 1 | 24 | 49.21 |
CNC(=S)NCC(=O)C(O)C(C)C | CNC(=S)NCC(=O)C(O)C(C)C | true | CCC(C)CCC(C)C(C)C(C)C | 204.295 | 55.5122 | -0.3337 | 3 | 3 | 29 | 61.36 |
|
CC1OC=CCN2SC(O1)=CC2=N | CC1OC=CCn2sc(cc2=N)O1 | false | CC1CCCCC2CC(C1)CC2C | N=c1cc2sn1CC=COCO2 | 198.247 | 48.4787 | 1.29777 | 5 | 1 | 23 | 47.24 |
NC1C(NN2C1=CC(Cl)=C2N)C#C | C#CC1Nn2c(cc(Cl)c2N)C1N | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2n(c1)NCC2 | 196.641 | 52.7645 | 0.2824 | 4 | 3 | 22 | 69 |
CC1=CC=CC2=C1C=C(S2)C=CO | Cc1cccc2sc(C=CO)cc12 | false | CCCC1CC2CCCC(C)C2C1 | c1ccc2sccc2c1 | 190.267 | 58.2248 | 3.73842 | 2 | 1 | 23 | 20.23 |
CCNC(C)(C)C1=CN(C)C=C1Cl | CCNC(C)(C)c1cn(C)cc1Cl | false | CCCC(C)(C)C1CC(C)CC1C | c1cc[nH]c1 | 200.713 | 57.1257 | 2.5231 | 2 | 1 | 30 | 16.96 |
CC1(C)C(C=O)C(O)C1S(N)(=O)=O | CC1(C)C(C=O)C(O)C1S(N)(=O)=O | true | CCC1C(C)C(C(C)(C)C)C1(C)C | C1CCC1 | 207.251 | 46.237 | -1.1407 | 4 | 2 | 26 | 97.46 |
C=CCN=C1SN2N=CC(=C)C2=N1 | C=CCN=c1nc2c(=C)cnn2s1 | false | CCCCC1CC2CCC(C)C2C1 | C=c1cnn2sc(=N)nc12 | 192.247 | 52.231 | 0.0067 | 5 | 0 | 21 | 42.55 |
CC=C1NS(=O)(=O)C2(N)CC1C2N | CC=C1NS(=O)(=O)C2(N)CC1C2N | true | CCC1CC(C)(C)C2(C)CC1C2C | C=C1NS(=O)(=O)C2CC1C2 | 203.267 | 48.8133 | -1.1746 | 4 | 3 | 26 | 98.21 |
NC1=CC(=CS1)C(=N)N1CCC=C1 | N=C(c1csc(N)c1)N1C=CCC1 | false | CC1CCC(C(C)C2CCCC2)C1 | N=C(c1ccsc1)N1C=CCC1 | 193.275 | 56.0231 | 1.87507 | 3 | 2 | 24 | 53.11 |
CC1C(C=C)C2C3CS(=O)(=O)C2N13 | C=CC1C2C3CS(=O)(=O)C2N3C1C | false | CCC1C(C)C2C3CC(C)(C)C2C13 | O=S1(=O)CC2C3CCN2C31 | 199.275 | 49.8408 | 0.2456 | 3 | 0 | 26 | 37.38 |
CC1CC(CN2C=CSC2=N)N1C | CC1CC(Cn2ccsc2=N)N1C | false | CC1CCCC1CC1CC(C)C1C | N=c1sccn1CC1CCN1 | 197.307 | 53.7937 | 1.12167 | 4 | 1 | 28 | 32.02 |
CCCC(C=O)N1C2CC2NC1=S | CCCC(C=O)N1C(=S)NC2CC21 | false | CCCC(CC)C1C(C)CC2CC21 | S=C1NC2CC2N1 | 198.291 | 54.5257 | 0.685 | 2 | 1 | 27 | 32.34 |
NCC(N)S(=O)(=O)NCCC1CC1 | NCC(N)S(=O)(=O)NCCC1CC1 | true | CCC(C)C(C)(C)CCCC1CC1 | C1CC1 | 207.299 | 51.2933 | -1.0506 | 4 | 3 | 30 | 98.21 |
CC1COC2CC12C1=CSN=C1N | CC1COC2CC12c1csnc1N | false | CC1CCCC1C12CC1CCC2C | c1nscc1C12CCOC1C2 | 196.275 | 51.7254 | 1.4017 | 4 | 1 | 25 | 48.14 |
CC(C)C12CC3OC1C(O2)S3(=O)=O | CC(C)C12CC3OC1C(O2)S3(=O)=O | true | CC(C)C12CC3CC1C(C2)C3(C)C | O=S1(=O)C2CC3OC1C3O2 | 204.247 | 44.6398 | 0.2809 | 4 | 0 | 25 | 52.6 |
CCCC(N)C=NOCS(N)(=O)=O | CCCC(N)C=NOCS(N)(=O)=O | true | CCCC(C)CCCCC(C)(C)C | 209.271 | 50.4346 | -0.6378 | 5 | 2 | 28 | 107.77 |
|
O=S(=O)(C1=CN=CO1)C1=CSC=N1 | O=S(=O)(c1cscn1)c1cnco1 | false | CC(C)(C1CCCC1)C1CCCC1 | O=S(=O)(c1cscn1)c1cnco1 | 216.243 | 44.0688 | 0.9639 | 6 | 0 | 17 | 73.06 |
CC(ON=C1SC=CS1)C=CC=O | CC(C=CC=O)ON=c1sccs1 | false | CCCCC(C)CCC1CCCC1 | N=c1sccs1 | 215.299 | 53.51 | 1.7855 | 5 | 0 | 22 | 38.66 |
CC1=C(C=CS1)C1=CC(C)(C)NC1 | Cc1sccc1C1=CC(C)(C)NC1 | false | CC1CCCC1C1CCC(C)(C)C1 | C1=C(c2ccsc2)CNC1 | 193.315 | 59.1147 | 2.82172 | 2 | 1 | 28 | 12.03 |
N=CN1SC(=O)C(CC#CC#N)=C1 | N#CC#CCc1cn(C=N)sc1=O | false | CCCCCC1CC(CC)CC1C | O=c1cc[nH]s1 | 191.215 | 49.8537 | 0.43445 | 5 | 1 | 18 | 69.64 |
ON1SN=C(OC=CCC#C)C1=N | C#CCC=COc1nsn(O)c1=N | false | CCCCCCC1CCC(C)C1C | N=c1cns[nH]1 | 197.219 | 46.3612 | 0.57717 | 6 | 2 | 20 | 71.13 |
CCN=C(NC)C1=C(SC=N1)C#C | C#Cc1scnc1C(=NCC)NC | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 193.275 | 56.1867 | 1.1103 | 3 | 1 | 24 | 37.28 |
CC1=CC2C(C1)C(=O)NC(=S)N2N | CC1=CC2C(C1)C(=O)NC(=S)N2N | true | CC1CC2C(C)CC(C)C(C)C2C1 | O=C1NC(=S)NC2C=CCC12 | 197.263 | 52.4191 | -0.0884 | 3 | 2 | 24 | 58.36 |
OC1CCN(C1)C1=C(C=CS1)C#N | N#Cc1ccsc1N1CCC(O)C1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(N2CCCC2)c1 | 194.259 | 51.8708 | 1.19078 | 4 | 1 | 23 | 47.26 |
CC1C(NC2=NNC=C2Cl)C1C#N | CC1C(C#N)C1Nc1n[nH]cc1Cl | false | CCC1C(C)C1CC1CCCC1C | c1cc(NC2CC2)n[nH]1 | 196.641 | 49.2754 | 1.63308 | 3 | 2 | 22 | 64.5 |
COC12COC3C(NC13C)S2(=O)=O | COC12COC3C(NC31C)S2(=O)=O | false | CCC12CCC3C(CC31C)C2(C)C | O=S1(=O)C2COC3C2NC31 | 205.235 | 43.7285 | -1.1557 | 5 | 1 | 24 | 64.63 |
CC1CC2NC2C(=C)C2=C1SN=N2 | C=C1c2nnsc2C(C)CC2NC12 | false | CC1CC2CC2C(C)C2CCCC12 | C=C1c2nnsc2CCC2NC12 | 193.275 | 52.6867 | 1.3989 | 4 | 1 | 24 | 47.72 |
NC(=N)N(C=O)S(=O)(=O)C1COC1 | N=C(N)N(C=O)S(=O)(=O)C1COC1 | false | CCC(C(C)C)C(C)(C)C1CCC1 | C1COC1 | 207.211 | 43.3439 | -1.93313 | 5 | 2 | 22 | 113.55 |
CNC(=S)N1CC1C1OC1CCN | CNC(=S)N1CC1C1OC1CCN | true | CCCC1CC1C1CC1C(C)CC | C1NC1C1CO1 | 201.295 | 54.4841 | -0.7089 | 3 | 2 | 28 | 53.59 |
CC(C)N1C(N)=NC(=N)C(Cl)=C1C | Cc1c(Cl)c(=N)nc(N)n1C(C)C | false | CC(C)C1C(C)CC(C)C(C)C1C | N=c1cc[nH]cn1 | 200.673 | 52.6261 | 1.48749 | 4 | 2 | 26 | 67.69 |
COC=CC(CO)CC1=NSC=N1 | COC=CC(CO)Cc1ncsn1 | false | CCCCC(CC)CC1CCCC1 | c1ncsn1 | 200.263 | 50.3378 | 0.8492 | 5 | 1 | 25 | 55.24 |
CC12CCOC1C(N)C1=C2C=CS1 | CC12CCOC1C(N)c1sccc12 | false | CC1C2CCCC2C2(C)CCCC12 | c1cc2c(s1)CC1OCCC21 | 195.287 | 52.9564 | 1.8081 | 3 | 1 | 26 | 35.25 |
NC1=C2OC(C#N)(C3CC3)C2=CS1 | N#CC1(C2CC2)Oc2c1csc2N | false | CCC1(C2CC2)CC2C(C)CCC21 | c1scc2c1OC2C1CC1 | 192.243 | 49.3744 | 1.85158 | 4 | 1 | 21 | 59.04 |
CC(C)(C#N)C(=C)C1=NSC(O)=C1 | C=C(c1cc(O)sn1)C(C)(C)C#N | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1cnsc1 | 194.259 | 52.2068 | 2.41168 | 4 | 1 | 23 | 56.91 |
CC1OCC2(CN)C1COS2(=O)=O | CC1OCC2(CN)C1COS2(=O)=O | true | CCC12CCC(C)C1CCC2(C)C | O=S1(=O)OCC2COCC21 | 207.251 | 45.5612 | -0.9212 | 5 | 1 | 26 | 78.62 |
CC(OC1=NC(C)=CS1(=O)=O)C=C | C=CC(C)OC1=NC(C)=CS1(=O)=O | false | CCC(C)CC1CC(C)CC1(C)C | O=S1(=O)C=CN=C1 | 201.247 | 50.8558 | 1.2232 | 4 | 0 | 24 | 55.73 |
CC1=NC=C(S1)C1=NC(N)=C(O)O1 | Cc1ncc(-c2nc(N)c(O)o2)s1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | c1coc(-c2cncs2)n1 | 197.219 | 48.4252 | 1.39432 | 6 | 2 | 20 | 85.17 |
CC1(C)C(N)CCOS(=O)(=O)C1O | CC1(C)C(N)CCOS(=O)(=O)C1O | true | CC1CCCC(C)(C)C(C)C1(C)C | O=S1(=O)CCCCCO1 | 209.267 | 47.252 | -0.5916 | 5 | 2 | 28 | 89.62 |
O=C1CC2OS(=O)(=O)C3C(C=C2)C13 | O=C1CC2C=CC3C1C3S(=O)(=O)O2 | false | CC1CC2CCC3C1C3C(C)(C)C2 | O=C1CC2C=CC3C1C3S(=O)(=O)O2 | 200.215 | 43.3248 | -0.1414 | 4 | 0 | 21 | 60.44 |
C#CC1=CSC(N=CN2CCC2)=N1 | C#Cc1csc(N=CN2CCC2)n1 | false | CCC1CCC(CCC2CCC2)C1 | C(=Nc1nccs1)N1CCC1 | 191.259 | 54.391 | 1.4899 | 3 | 0 | 22 | 28.49 |
CCC12OCC(OC1CO)S2(=O)=O | CCC12OCC(OC1CO)S2(=O)=O | true | CCC1CC2CCC1(CC)C2(C)C | O=S1(=O)C2COC1CO2 | 208.235 | 43.6406 | -0.7451 | 5 | 1 | 25 | 72.83 |
CCC(C)OC=CC1=CNSC1=N | CCC(C)OC=Cc1c[nH]sc1=N | false | CCC(C)CCCC1CCCC1C | N=c1cc[nH]s1 | 198.291 | 54.3964 | 2.34147 | 3 | 2 | 27 | 48.87 |
CC12NC1C(=CCN)C1=CSC=C21 | CC12NC1C(=CCN)c1cscc12 | false | CCCC1C2CCCC2C2(C)CC12 | C=C1c2cscc2C2NC12 | 192.287 | 55.6261 | 1.2908 | 3 | 2 | 25 | 47.96 |
OS(=O)(=O)CCC=C1COC(=C)C1 | C=C1CC(=CCCS(=O)(=O)O)CO1 | false | CC1CCC(CCCC(C)(C)C)C1 | C=C1COC(=C)C1 | 204.247 | 48.8246 | 1.1247 | 3 | 1 | 25 | 63.6 |
O=C1CNC(=S)N1C1(CC1)C1CN1 | O=C1CNC(=S)N1C1(C2CN2)CC1 | false | CC1CCC(C)C1C1(C2CC2)CC1 | O=C1CNC(=S)N1C1(C2CN2)CC1 | 197.263 | 51.2024 | -0.7925 | 3 | 2 | 24 | 54.28 |
CC1CC=CC(C)N2N=CSC2=N1 | CC1CC=CC(C)N2N=CSC2=N1 | true | CC1CCCC(C)C2CCCC2C1 | C1=CCN2N=CSC2=NCC1 | 195.291 | 58.038 | 2.0714 | 4 | 0 | 26 | 27.96 |
CC1C(O)C1C1=C(O)SN=C1C#C | C#Cc1nsc(O)c1C1C(C)C1O | false | CCC1CCC(C)C1C1C(C)C1C | c1nscc1C1CC1 | 195.243 | 49.6256 | 0.9242 | 4 | 2 | 22 | 53.35 |
COC1=C(C#C)C(C)OCS1(=O)=O | C#CC1=C(OC)S(=O)(=O)COC1C | false | CCC1C(C)CCC(C)(C)C1CC | O=S1(=O)C=CCOC1 | 202.231 | 47.2018 | 0.2686 | 4 | 0 | 23 | 52.6 |
CC1CC2=C(CS(=O)(=O)N2)C(=O)O1 | CC1CC2=C(CS(=O)(=O)N2)C(=O)O1 | true | CC1CC(C)C2CC(C)(C)CC2C1 | O=C1OCCC2=C1CS(=O)(=O)N2 | 203.219 | 44.1195 | -0.4911 | 4 | 1 | 22 | 72.47 |
ONC(=S)N1C2CC1C(=C)CC2=C | C=C1CC(=C)C2CC1N2C(=S)NO | false | CCC(C)C1C2CC1C(C)CC2C | C=C1CC(=C)C2CC1N2 | 196.275 | 54.4492 | 1.2091 | 2 | 2 | 25 | 35.5 |
O=S1(=O)OC=CC=NNC2CC1C2 | O=S1(=O)OC=CC=NNC2CC1C2 | true | CC1(C)CCCCCCC2CC1C2 | O=S1(=O)OC=CC=NNC2CC1C2 | 202.235 | 47.5825 | -0.0335 | 5 | 1 | 23 | 67.76 |
CC(N)C1NC(=S)N2CC12C1CC1 | CC(N)C1NC(=S)N2CC12C1CC1 | true | CC(C)C1CC(C)C2CC12C1CC1 | S=C1NCC2(C3CC3)CN12 | 197.307 | 55.3321 | 0.0547 | 2 | 2 | 28 | 41.06 |
CCCC1=C(SC=N1)C1OCC1N | CCCc1ncsc1C1OCC1N | false | CCCC1CCCC1C1CCC1C | c1ncc(C2CCO2)s1 | 198.291 | 52.7774 | 1.4942 | 4 | 1 | 27 | 48.14 |
CN(OS(=O)(=O)C(=C)C(N)=N)C=O | C=C(C(=N)N)S(=O)(=O)ON(C)C=O | false | CCC(C)CC(C)(C)C(C)C(C)C | 207.211 | 44.8859 | -1.21433 | 5 | 2 | 22 | 113.55 |
|
NN1C=C(Cl)C=C1C(O)(C=C)C=C | C=CC(O)(C=C)c1cc(Cl)cn1N | false | CCC(C)(CC)C1CC(C)CC1C | c1cc[nH]c1 | 198.653 | 53.8832 | 1.4149 | 3 | 2 | 24 | 51.18 |
COC(=C)C1=CC(NC=O)=C(N)S1 | C=C(OC)c1cc(NC=O)c(N)s1 | false | CCCC1CC(C(C)CC)CC1C | c1ccsc1 | 198.247 | 54.4611 | 1.5157 | 4 | 2 | 23 | 64.35 |
CC(C)(N)C(CC1CC1)NC(N)=S | CC(C)(N)C(CC1CC1)NC(N)=S | true | CC(C)CC(CC1CC1)C(C)(C)C | C1CC1 | 201.339 | 59.3165 | 0.7256 | 2 | 3 | 32 | 64.07 |
NNC(=S)NCC1NCCC2OC12 | NNC(=S)NCC1NCCC2OC12 | true | CCC(C)CCC1CCCC2CC12 | C1CC2OC2CN1 | 202.283 | 52.9925 | -1.5465 | 4 | 4 | 27 | 74.64 |
CN(N1CC1)C(=S)N1CC(C1)C#N | CN(C(=S)N1CC(C#N)C1)N1CC1 | false | CCC1CC(C(C)C(C)C2CC2)C1 | S=C(NN1CC1)N1CCC1 | 196.279 | 52.61 | -0.11092 | 3 | 0 | 25 | 33.28 |
CC12CN3CC3C1=CCCS2(=O)=O | CC12CN3CC3C1=CCCS2(=O)=O | true | CC1(C)CCCC2C3CC3CC21C | O=S1(=O)CCC=C2C3CN3CC21 | 199.275 | 50.2528 | 0.1878 | 3 | 0 | 26 | 37.15 |
C=C1NC(=N)C(=N)N1C1=CSC=C1 | C=C1NC(=N)C(=N)N1c1ccsc1 | false | CC1CC(C)C(C2CCCC2)C1C | C=C1NC(=N)C(=N)N1c1ccsc1 | 192.247 | 54.5271 | 1.58344 | 3 | 3 | 21 | 62.97 |
CC1CN(C)C1(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C=C)C(C)CN1C | false | CCC(C)(C)C1(CC)C(C)CC1C | C1CNC1 | 199.275 | 52.4748 | 0.4557 | 3 | 0 | 26 | 37.38 |
C=C1CC2(CC2C1=O)C1=CC=CS1 | C=C1CC2(c3cccs3)CC2C1=O | false | CC1CC2(C3CCCC3)CC2C1C | C=C1CC2(c3cccs3)CC2C1=O | 190.267 | 52.868 | 2.5348 | 2 | 0 | 23 | 17.07 |
CC1C(N)C(N)=C(C)S(=O)(=O)N1O | CC1=C(N)C(N)C(C)N(O)S1(=O)=O | false | CC1C(C)C(C)C(C)(C)C(C)C1C | O=S1(=O)C=CCCN1 | 207.255 | 46.8701 | -1.073 | 5 | 3 | 26 | 109.65 |
C=CC(=CCC=O)C1=CNC(=N)S1 | C=CC(=CCC=O)c1c[nH]c(=N)s1 | false | CCCCC(CC)C1CCC(C)C1 | N=c1[nH]ccs1 | 194.259 | 53.3794 | 1.71407 | 3 | 2 | 23 | 56.71 |
CCC1(CC1)ON=CNS(C)(=O)=O | CCC1(ON=CNS(C)(=O)=O)CC1 | false | CCC1(CCCCC(C)(C)C)CC1 | C1CC1 | 206.267 | 49.8125 | 0.4381 | 4 | 1 | 27 | 67.76 |
O=S1(=O)NNC2CC1ON=CC=C2 | O=S1(=O)NNC2C=CC=NOC1C2 | false | CC1(C)CCC2CCCCCC1C2 | O=S1(=O)NNC2C=CC=NOC1C2 | 203.223 | 46.1012 | -0.919 | 5 | 2 | 22 | 79.79 |
CCCN(NC)S(=O)(=O)CNCC | CCCN(NC)S(=O)(=O)CNCC | true | CCCCC(C)(C)C(CC)CCC | 209.315 | 53.5202 | -0.2704 | 4 | 2 | 32 | 61.44 |
|
CC1(CC=C(C1)C1CN1)S(N)(=O)=O | CC1(S(N)(=O)=O)CC=C(C2CN2)C1 | false | CC(C)(C)C1(C)CCC(C2CC2)C1 | C1=C(C2CN2)CCC1 | 202.279 | 50.6199 | -0.2744 | 3 | 2 | 27 | 82.1 |
OCS(=O)(=O)NNCC(=C)CC=C | C=CCC(=C)CNNS(=O)(=O)CO | false | CCCC(C)CCCC(C)(C)CC | 206.267 | 51.098 | -0.5075 | 4 | 3 | 27 | 78.43 |
|
CC1CC2C1OC1CC1OS2(=O)=O | CC1CC2C1OC1CC1OS2(=O)=O | true | CC1CC2C1CC1CC1CC2(C)C | O=S1(=O)OC2CC2OC2CCC21 | 204.247 | 44.6398 | 0.2809 | 4 | 0 | 25 | 52.6 |
ON=CC(=O)CC1=C(N=CS1)C#N | N#Cc1ncsc1CC(=O)C=NO | false | CCCC(C)CC1CCCC1CC | c1cscn1 | 195.203 | 45.8185 | 0.58638 | 6 | 1 | 18 | 86.34 |
C=C1COC2C3(NC(=S)NC123)C#N | C=C1COC2C3(C#N)NC(=S)NC123 | false | CCC12CC(C)CC13C(C)CCC23 | C=C1COC2C3NC(=S)NC132 | 193.231 | 48.8244 | -0.56612 | 3 | 2 | 20 | 57.08 |
CCC1=C(SC(C)=N1)N(O)C(N)=N | CCc1nc(C)sc1N(O)C(=N)N | false | CCC1CC(C)CC1C(C)C(C)C | c1cscn1 | 200.267 | 52.4086 | 1.10299 | 4 | 3 | 25 | 86.23 |
OCCCC(=O)C1=NN=C(S1)C=C | C=Cc1nnc(C(=O)CCCO)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1nncs1 | 198.247 | 50.6503 | 1.1363 | 5 | 1 | 23 | 63.08 |
CCN1N=C(C=C(Cl)C1=NC)C#C | C#Cc1cc(Cl)c(=NC)n(CC)n1 | false | CCC1CC(C)C(CC)C(CC)C1 | N=c1cccn[nH]1 | 195.653 | 52.333 | 1.0682 | 3 | 0 | 23 | 30.18 |
C1OC23C1CCC2NC1=C3SC=C1 | c1cc2c(s1)C13OCC1CCC3N2 | false | C1CC2CC3CCC4CCC43C2C1 | c1cc2c(s1)C13OCC1CCC3N2 | 193.271 | 52.0837 | 2.1777 | 3 | 1 | 24 | 21.26 |
CNC1=C2C=CON2C(=O)C=C1Cl | CNc1c(Cl)cc(=O)n2occc12 | false | CCC1C(C)CC(C)C2CCCC12 | O=c1cccc2ccon12 | 198.609 | 50.4897 | 1.5876 | 4 | 1 | 20 | 46.65 |
C=C(COC1=NN=CS1)C1CNC1 | C=C(COc1nncs1)C1CNC1 | false | CC(CCC1CCCC1)C1CCC1 | C=C(COc1nncs1)C1CNC1 | 197.263 | 50.9037 | 0.6925 | 5 | 1 | 24 | 47.04 |
CC1CC1C1=CCNS(=O)(=O)C1O | CC1CC1C1=CCNS(=O)(=O)C1O | true | CC1CC1C1CCCC(C)(C)C1C | O=S1(=O)CC(C2CC2)=CCN1 | 203.263 | 48.2833 | -0.1798 | 3 | 2 | 26 | 66.4 |
NC1CC1C(NN=C)C1=CSC=N1 | C=NNC(c1cscn1)C1CC1N | false | CCCC(C1CCCC1)C1CC1C | c1nc(CC2CC2)cs1 | 196.279 | 53.6221 | 0.7366 | 5 | 2 | 25 | 63.3 |
CCNCCS(=O)(=O)NN(C)CC | CCNCCS(=O)(=O)NN(C)CC | true | CCCCCC(C)(C)CC(C)CC | 209.315 | 53.7702 | -0.618 | 4 | 2 | 32 | 61.44 |
|
NC1COCC2=NC(=CS2)C2CC12 | NC1COCc2nc(cs2)C2CC12 | false | CC1CCCC2CCC(C2)C2CC12 | c1sc2nc1C1CC1CCOC2 | 196.275 | 50.5934 | 1.1041 | 4 | 1 | 25 | 48.14 |
OC1=C2N(CC11CO1)C(=S)NC2=O | O=C1NC(=S)N2CC3(CO3)C(O)=C12 | false | CC1CC(C)C2C1CC1(CC1)C2C | O=C1NC(=S)N2CC3(C=C12)CO3 | 198.203 | 45.7845 | -0.7447 | 4 | 2 | 19 | 65.1 |
COCC(CO)C1=C(SN=N1)C=O | COCC(CO)c1nnsc1C=O | false | CCCC(CC)C1CCCC1CC | c1csnn1 | 202.235 | 46.9993 | 0.0729 | 6 | 1 | 23 | 72.31 |
NCC1C2COC2C2=CSC(N)=C12 | NCC1c2c(csc2N)C2OCC12 | false | CCC1C2CCC2C2CCC(C)C12 | c1scc2c1CC1COC21 | 196.275 | 52.7098 | 1.0737 | 4 | 2 | 25 | 61.27 |
CNC1C=CN2C1C(=N)N(C)C2=S | CNC1C=CN2C(=S)N(C)C(=N)C12 | false | CCC1CCC2C(C)C(C)C(C)C12 | N=C1NC(=S)N2C=CCC12 | 196.279 | 55.7024 | -0.02013 | 3 | 2 | 25 | 42.36 |
O=S1(=O)C2CC1C(NC2)C=CC#N | N#CC=CC1NCC2CC1S2(=O)=O | false | CCCCC1CCC2CC1C2(C)C | O=S1(=O)C2CNCC1C2 | 198.247 | 47.6565 | -0.40632 | 4 | 1 | 23 | 69.96 |
NC1CC2CC1C1CC2OS1(=O)=O | NC1CC2CC1C1CC2OS1(=O)=O | true | CC1CC2CC1C1CC2CC1(C)C | O=S1(=O)OC2CC1C1CCC2C1 | 203.263 | 46.3872 | -0.1592 | 4 | 1 | 26 | 69.39 |
NC1C23CC2N=CN3C=NS1(=O)=O | NC1C23CC2N=CN3C=NS1(=O)=O | true | CC1C(C)(C)CCC2CCC3CC231 | O=S1(=O)CC23CC2N=CN3C=N1 | 200.223 | 46.8542 | -1.5021 | 5 | 1 | 21 | 88.12 |
NC(=S)N(NC(=N)CO)C=CC=C | C=CC=CN(NC(=N)CO)C(N)=S | false | CCCCC(CC(C)CC)C(C)C | 200.267 | 55.9096 | -0.29413 | 3 | 4 | 25 | 85.37 |
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