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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(NC1C=CC2OC12)C(=S)NO | CN(NC1C=CC2OC12)C(=S)NO | true | CCC(C)C(C)CC1CCC2CC12 | C1=CC2OC2C1 | 201.251 | 50.0079 | -0.6077 | 4 | 3 | 24 | 60.06 |
CC(=O)NN1CC(N=C1)S(O)(=O)=O | CC(=O)NN1C=NC(S(=O)(=O)O)C1 | false | CC(C)CC1CCC(C(C)(C)C)C1 | C1=NCCN1 | 207.211 | 44.3513 | -1.4047 | 5 | 2 | 22 | 99.07 |
CN(C)N(C=C)S(=O)(=O)CC1CC1 | C=CN(N(C)C)S(=O)(=O)CC1CC1 | false | CCC(C(C)C)C(C)(C)CC1CC1 | C1CC1 | 204.295 | 52.2338 | 0.6483 | 3 | 0 | 29 | 40.62 |
CC1=C2N(C=O)C(=N)C(=O)C2=NS1 | Cc1snc2c1N(C=O)C(=N)C2=O | false | CCC1C(C)C(C)C2CCC(C)C12 | N=C1Nc2csnc2C1=O | 195.203 | 47.4512 | 0.58789 | 5 | 1 | 18 | 74.12 |
O=CNCC1=CN=CC2=C1C=NS2 | O=CNCc1cncc2sncc12 | false | CCCCC1CCCC2CCCC12 | c1cc2cnsc2cn1 | 193.231 | 50.3187 | 0.9373 | 4 | 1 | 20 | 54.88 |
CONC(=O)C(C)(C)C1=CSN=N1 | CONC(=O)C(C)(C)c1csnn1 | false | CCCC(C)C(C)(C)C1CCCC1 | c1csnn1 | 201.251 | 48.0867 | 0.4933 | 5 | 1 | 24 | 64.11 |
CC1(CC11CC2=NSC=C2N1)C#N | CC1(C#N)CC12Cc1nscc1N2 | false | CCC1(C)CC12CC1CCCC1C2 | c1snc2c1NC1(CC1)C2 | 191.259 | 50.5087 | 1.78348 | 4 | 1 | 22 | 48.71 |
CCC1=C(Cl)C(N(C)C=N)=C(O)O1 | CCc1oc(O)c(N(C)C=N)c1Cl | false | CCC(C)C1C(C)CC(CC)C1C | c1ccoc1 | 202.641 | 51.9475 | 2.24427 | 3 | 2 | 24 | 60.46 |
CN(C)C(=CC#N)N=C1NSC=N1 | CN(C)C(=CC#N)N=c1ncs[nH]1 | false | CCCC(CC1CCCC1)C(C)C | N=c1ncs[nH]1 | 195.251 | 49.4107 | 0.29848 | 5 | 1 | 22 | 68.07 |
CCN1CS(=O)(=O)C=CC(=O)N1C | CCN1CS(=O)(=O)C=CC(=O)N1C | true | CCC1CC(C)(C)CCC(C)C1C | O=C1C=CS(=O)(=O)CNN1 | 204.251 | 48.0768 | -0.4187 | 4 | 0 | 25 | 57.69 |
CNN1C(=O)CCC(=C)NS1(=O)=O | C=C1CCC(=O)N(NC)S(=O)(=O)N1 | false | CCC1C(C)CCC(C)CC1(C)C | C=C1CCC(=O)NS(=O)(=O)N1 | 205.239 | 46.3352 | -0.9087 | 4 | 2 | 24 | 78.51 |
OCC1C=CCOC11COS1(=O)=O | O=S1(=O)OCC12OCC=CC2CO | false | CCC1CCCCC12CCC2(C)C | O=S1(=O)OCC12CC=CCO2 | 206.219 | 43.2706 | -0.7624 | 5 | 1 | 23 | 72.83 |
O=CC1=C2CNN=C2N2SC=CN12 | O=CC1=C2CNN=C2N2SC=CN12 | true | CCC1C2CCCC2C2CCCC12 | C1=CN2C=C3CNN=C3N2S1 | 194.219 | 48.9367 | 0.0217 | 6 | 1 | 19 | 47.94 |
C=CCCN(NC=N)C1=NSC=C1 | C=CCCN(NC=N)c1ccsn1 | false | CCCCC(CCC)C1CCCC1 | c1cnsc1 | 196.279 | 56.1934 | 1.63727 | 4 | 2 | 25 | 52.01 |
NN1C(=S)NC2CCC3(CC3)N=C12 | NN1C(=S)NC2CCC3(CC3)N=C21 | false | CC1CC2CCC3(CC3)CC2C1C | S=C1NC2=NC3(CCC2N1)CC3 | 196.279 | 54.1821 | 0.1437 | 3 | 2 | 25 | 53.65 |
CC(O)(CC=O)C(NC(N)=S)C#C | C#CC(NC(N)=S)C(C)(O)CC=O | false | CCCC(C)(C)C(CC)CC(C)C | 200.263 | 53.8469 | -0.8386 | 3 | 3 | 25 | 75.35 |
|
CC1CC#CC(=O)NNC(=S)N1O | CC1CC#CC(=O)NNC(=S)N1O | true | CC1CCCC(C)C(C)C(C)CC1 | O=C1C#CCCNC(=S)NN1 | 199.235 | 49.3569 | -0.6211 | 3 | 3 | 22 | 64.6 |
CC(N)C1=C(CC(C)=C)SN=C1C | C=C(C)Cc1snc(C)c1C(C)N | false | CC(C)CC1CCC(C)C1C(C)C | c1cnsc1 | 196.319 | 57.9714 | 2.58982 | 3 | 1 | 29 | 38.91 |
CCC1=C2OCC(N)=C2S(=O)(=O)O1 | CCC1=C2OCC(N)=C2S(=O)(=O)O1 | true | CCC1CC(C)(C)C2C(C)CCC12 | O=S1(=O)OC=C2OCC=C21 | 203.219 | 44.4872 | 0.1685 | 5 | 1 | 22 | 78.62 |
C1C2CC=CCC3=C(N=NS3)C1O2 | C1=CCC2CC(O2)c2nnsc2C1 | false | C1CCC2CCCC2C2CC(C1)C2 | C1=CCC2CC(O2)c2nnsc2C1 | 194.259 | 49.601 | 1.8705 | 4 | 0 | 23 | 35.01 |
COC1=NS(=O)(=O)C(CO)=C1C#C | C#CC1=C(CO)S(=O)(=O)N=C1OC | false | CCC1CC(C)(C)C(CC)C1CC | O=S1(=O)C=CC=N1 | 201.203 | 46.3086 | -0.7457 | 4 | 1 | 20 | 75.96 |
CNC(C)C#CC1=C(O)C(C)=NS1 | CNC(C)C#Cc1snc(C)c1O | false | CCC(C)CCC1CCC(C)C1C | c1cnsc1 | 196.275 | 53.9155 | 1.11652 | 4 | 2 | 25 | 45.15 |
COC1=C2C(C(N)C2=NS1)C(C)=C | C=C(C)C1c2c(nsc2OC)C1N | false | CCC1CCC2C(C)C(C(C)C)C12 | c1snc2c1CC2 | 196.275 | 53.1494 | 1.8248 | 4 | 1 | 25 | 48.14 |
NC1C2CC(CC3=C1C(N)=CS3)N2 | Nc1csc2c1C(N)C1CC(C2)N1 | false | CC1CCC2CC3CC(C3)C(C)C12 | c1cc2c(s1)CC1CC(C2)N1 | 195.291 | 54.6925 | 0.6167 | 4 | 3 | 26 | 64.07 |
CCC1NC2CC1(C)OCS2(=O)=O | CCC1NC2CC1(C)OCS2(=O)=O | true | CCC1CC2CC1(C)CCC2(C)C | O=S1(=O)COC2CNC1C2 | 205.279 | 48.8965 | 0.2456 | 4 | 1 | 28 | 55.4 |
S=C1NCC2COC=COCC2N1 | S=C1NCC2COC=COCC2N1 | true | CC1CCC2CCCCCCC2C1 | S=C1NCC2COC=COCC2N1 | 200.263 | 52.0584 | -0.0331 | 3 | 2 | 25 | 42.52 |
CC12CN(N=CCC1O2)C(=S)NO | CC12CN(C(=S)NO)N=CCC1O2 | false | CCC(C)C1CCCC2CC2(C)C1 | C1=NNCC2OC2C1 | 201.251 | 50.6132 | 0.0991 | 4 | 2 | 24 | 60.39 |
CN1NC(C=CNC=N)=C(Cl)C1=O | Cn1[nH]c(C=CNC=N)c(Cl)c1=O | false | CCCCCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 200.629 | 51.9971 | 0.53417 | 3 | 3 | 22 | 73.67 |
NN=CC1=C(SC=C1)C1=CSC=N1 | NN=Cc1ccsc1-c1cscn1 | false | CCCC1CCCC1C1CCCC1 | c1csc(-c2cscn2)c1 | 209.299 | 57.2084 | 2.1642 | 5 | 1 | 20 | 51.27 |
OC(=O)C(=O)C1=NSC2=C1CCC2 | O=C(O)C(=O)c1nsc2c1CCC2 | false | CC(C)C(C)C1CCC2CCCC21 | c1nsc2c1CCC2 | 197.215 | 46.1053 | 0.8991 | 4 | 1 | 20 | 67.26 |
C=CC1=CSC(=O)N1C(=N)C1CO1 | C=Cc1csc(=O)n1C(=N)C1CO1 | false | CCC1CCC(C)C1C(C)C1CC1 | N=C(C1CO1)n1ccsc1=O | 196.231 | 51.5347 | 0.77697 | 5 | 1 | 21 | 58.38 |
CC1=NSC=C1CC1CN1CC#C | C#CCN1CC1Cc1csnc1C | false | CCCC1CC1CC1CCCC1C | c1nscc1CC1CN1 | 192.287 | 54.749 | 1.31142 | 3 | 0 | 25 | 15.9 |
CC1(C)CN(CC1=C)S(=O)(=O)C#N | C=C1CN(S(=O)(=O)C#N)CC1(C)C | false | CCC(C)(C)C1CC(C)C(C)(C)C1 | C=C1CCNC1 | 200.263 | 49.0268 | 0.69528 | 3 | 0 | 25 | 61.17 |
C=CC1CC2CC1N(N=C)S2(=O)=O | C=CC1CC2CC1N(N=C)S2(=O)=O | true | CCC1CC2CC1C(CC)C2(C)C | O=S1(=O)NC2CCC1C2 | 200.263 | 50.8048 | 0.5806 | 3 | 0 | 25 | 49.74 |
CCC(C)=CCN1CCCNC1=S | CCC(C)=CCN1CCCNC1=S | true | CCC(C)CCC1CCCCC1C | S=C1NCCCN1 | 198.335 | 60.8387 | 1.9229 | 1 | 1 | 31 | 15.27 |
CC1NC(=S)N2C3CC(C)(C3)CC12 | CC1NC(=S)N2C3CC(C)(C3)CC12 | true | CC1CC(C)C2C3CC(C)(C3)CC12 | S=C1NCC2CC3CC(C3)N12 | 196.319 | 56.5687 | 1.506 | 1 | 1 | 29 | 15.27 |
CC1NN(C)S(=O)(=O)N2C=NC=C12 | CC1NN(C)S(=O)(=O)n2cncc21 | false | CC1CC(C)C(C)(C)C2CCCC12 | O=S1(=O)NNCc2cncn21 | 202.239 | 45.8585 | -0.513 | 5 | 1 | 23 | 67.23 |
NC1=CC2=C(OCC2O)C(O)=C1Cl | Nc1cc2c(c(O)c1Cl)OCC2O | false | CC1CC2C(C)CCC2C(C)C1C | c1ccc2c(c1)CCO2 | 201.609 | 47.984 | 1.0536 | 4 | 3 | 21 | 75.71 |
CCC=CC(=N)N1SC(=O)C(O)=C1 | CCC=CC(=N)n1cc(O)c(=O)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | O=c1cc[nH]s1 | 198.247 | 52.7995 | 1.40697 | 5 | 2 | 23 | 66.08 |
CC1(CCCC(N)C1)S(=O)(=O)NO | CC1(S(=O)(=O)NO)CCCC(N)C1 | false | CCC(C)(C)C1(C)CCCC(C)C1 | C1CCCCC1 | 208.283 | 48.6904 | -0.045 | 4 | 3 | 29 | 92.42 |
CC(=O)N1NC2=C(OC=C1)SN=C2 | CC(=O)n1ccoc2sncc2[nH]1 | false | CC(C)C1CCCC2CCCC2C1 | c1coc2sncc2[nH][nH]1 | 197.219 | 48.1552 | 1.8034 | 5 | 1 | 20 | 63.82 |
CC(C)(C)N1NC(=S)NN=CC=C1 | CC(C)(C)n1cccn[nH]c(=S)[nH]1 | false | CC1CCCCCC(C(C)(C)C)C1 | S=c1[nH]nccc[nH][nH]1 | 198.295 | 54.3864 | 2.14819 | 3 | 2 | 27 | 49.4 |
ClC1=C(OC=C1)C1C2CNC1C=C2 | Clc1ccoc1C1C2C=CC1NC2 | false | CC1CCCC1C1C2CCC1CC2 | C1=CC2NCC1C2c1ccco1 | 195.649 | 50.8797 | 2.1744 | 2 | 1 | 23 | 25.17 |
CN(C(N)=S)C1(COC1C=C)C=C | C=CC1OCC1(C=C)N(C)C(N)=S | false | CCC1CCC1(CC)C(C)C(C)C | C1COC1 | 198.291 | 57.4134 | 0.6714 | 2 | 1 | 27 | 38.49 |
CCCC(=C)C1=CC=C(S1)C#CC | C=C(CCC)c1ccc(C#CC)s1 | false | CCCC1CCC(C(C)CCC)C1 | c1ccsc1 | 190.311 | 60.813 | 3.9328 | 1 | 0 | 27 | 0 |
CNC(C(C)O)C1=C(Cl)C(O)=CN1 | CNC(c1[nH]cc(O)c1Cl)C(C)O | false | CCC(C(C)C)C1CCC(C)C1C | c1cc[nH]c1 | 204.657 | 50.949 | 1.015 | 3 | 4 | 26 | 68.28 |
CC12CC(CO)N(C1)C1=C2C=CS1 | CC12CC(CO)N(C1)c1sccc12 | false | CCC1CC2(C)CC1C1CCCC12 | c1cc2c(s1)N1CCC2C1 | 195.287 | 54.5078 | 1.5904 | 3 | 1 | 26 | 23.47 |
CS(=O)(=O)C1C2CC(=N)N(C=C)N12 | C=CN1C(=N)CC2C(S(C)(=O)=O)N21 | false | CCC1C(C)CC2C1C2C(C)(C)C | N=C1CC2CN2N1 | 201.251 | 48.6385 | -0.21723 | 4 | 1 | 24 | 64.24 |
CS(=O)(=O)C1(CN1)C1C2COCC12 | CS(=O)(=O)C1(C2C3COCC32)CN1 | false | CC(C)(C)C1(C2C3CCCC32)CC1 | C1NC1C1C2COCC21 | 203.263 | 46.8665 | -0.7771 | 4 | 1 | 26 | 65.31 |
CC1=C(N)SC(C(=O)C(O)=O)=C1N | Cc1c(N)sc(C(=O)C(=O)O)c1N | false | CC(C)C(C)C1CC(C)C(C)C1C | c1ccsc1 | 200.219 | 49.8471 | 0.48822 | 5 | 3 | 21 | 106.41 |
NC(=S)N(N=C)C(=C)C1=CSN=C1 | C=NN(C(=C)c1cnsc1)C(N)=S | false | CCC(C(C)C)C(C)C1CCCC1 | c1cnsc1 | 212.303 | 59.3214 | 1.275 | 4 | 1 | 21 | 54.51 |
CNC1=NCCC(N1)C1=CSC=N1 | CNC1=NCCC(c2cscn2)N1 | false | CCC1CCCC(C2CCCC2)C1 | C1=NCCC(c2cscn2)N1 | 196.279 | 53.9694 | 0.7529 | 5 | 2 | 25 | 49.31 |
NC(=S)NN=CC(CON=C)C#C | C#CC(C=NNC(N)=S)CON=C | false | CCCCC(CC)CCCC(C)C | 198.251 | 56.2371 | -0.313 | 4 | 2 | 23 | 72 |
|
NN=C1SNC(C#C)=C1N1CCC1 | C#Cc1[nH]sc(=NN)c1N1CCC1 | false | CCC1CCC(CC)C1C1CCC1 | N=c1s[nH]cc1N1CCC1 | 194.263 | 53.1851 | 0.042 | 4 | 2 | 23 | 57.41 |
CC1C2NC2CC#CC#CS1(=O)=O | CC1C2NC2CC#CC#CS1(=O)=O | true | CC1C2CC2CCCCCC1(C)C | O=S1(=O)C#CC#CCC2NC2C1 | 195.243 | 49.2625 | -0.5019 | 3 | 1 | 22 | 56.08 |
CC1CCON1C=NC1=CSN=C1 | CC1CCON1C=Nc1cnsc1 | false | CC1CCCC1CCC1CCCC1 | C(=Nc1cnsc1)N1CCCO1 | 197.263 | 52.136 | 1.8287 | 4 | 0 | 24 | 37.72 |
CC1=NOC2(CC2S1(=O)=O)C1CC1 | CC1=NOC2(C3CC3)CC2S1(=O)=O | false | CC1CCC2(C3CC3)CC2C1(C)C | O=S1(=O)C=NOC2(C3CC3)CC21 | 201.247 | 46.9738 | 0.6859 | 4 | 0 | 24 | 55.73 |
CS(=O)(=O)C(CC#C)=NOCC=C | C#CCC(=NOCC=C)S(C)(=O)=O | false | CCCCCC(CCC)C(C)(C)C | 201.247 | 51.8778 | 0.5704 | 4 | 0 | 24 | 55.73 |
|
CCC1=C2N3N=CN=C3C2=C(N)S1 | CCc1sc(N)c2c1-n1ncnc1-2 | false | CCC1CC(C)C2C3CCCC3C12 | c1nc2n(n1)-c1cscc1-2 | 192.247 | 52.0204 | 1.4538 | 5 | 1 | 21 | 56.73 |
CN1SC(=O)C(=C1)N1N=CCC1=N | Cn1cc(N2N=CCC2=N)c(=O)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | N=C1CC=NN1c1c[nH]sc1=O | 196.235 | 52.8747 | 0.61997 | 5 | 1 | 21 | 61.45 |
C=CN1CCCC(=O)N(C=C)C1=S | C=CN1CCCC(=O)N(C=C)C1=S | true | CCC1CCCC(C)C(CC)C1C | O=C1CCCNC(=S)N1 | 196.275 | 55.778 | 1.4827 | 2 | 0 | 25 | 23.55 |
CS(=O)(=O)COC1C(O)C1C(N)=N | CS(=O)(=O)COC1C(O)C1C(=N)N | false | CC(C)C1C(C)C1CCC(C)(C)C | C1CC1 | 208.239 | 45.9947 | -1.69963 | 5 | 3 | 25 | 113.47 |
CN1SC=C(C1=O)C1=COC(C)=N1 | Cc1nc(-c2csn(C)c2=O)co1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1[nH]scc1-c1cocn1 | 196.231 | 49.794 | 1.41022 | 5 | 0 | 21 | 48.03 |
CC1C2N(C)NC(=S)NNCC12C | CC1C2N(C)NC(=S)NNCC12C | true | CC1CCCC2(C)C(C)C2C(C)C1 | S=C1NNCC2CC2NN1 | 200.311 | 55.6941 | -0.1599 | 3 | 3 | 29 | 39.33 |
CNC(C(=O)C#C)C1=NC=C(C)S1 | C#CC(=O)C(NC)c1ncc(C)s1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 194.259 | 52.4917 | 0.91432 | 4 | 1 | 23 | 41.99 |
C=CC#CC(CC1=NN=NS1)C#C | C#CC(C#CC=C)Cc1nnns1 | false | CCCCC(CC)CC1CCCC1 | c1nnns1 | 189.243 | 51.704 | 0.9144 | 4 | 0 | 20 | 38.67 |
C=C1CC2=CC=C(S2)C2OC2C#C1 | C=C1C#CC2OC2c2ccc(s2)C1 | false | CC1CCC2CC2C2CCC(C1)C2 | C=C1C#CC2OC2c2ccc(s2)C1 | 188.251 | 52.553 | 2.3037 | 2 | 0 | 21 | 12.53 |
O=S1(=O)CC2=CC3C4NCC2(N1)C34 | O=S1(=O)CC2=CC3C4NCC2(N1)C34 | true | CC1(C)CC2CC3C4CCC2(C1)C43 | O=S1(=O)CC2=CC3C4NCC2(N1)C34 | 198.247 | 46.5072 | -1.184 | 3 | 2 | 23 | 58.2 |
CC1(CC2CNS(=O)(=O)CN2)CO1 | CC1(CC2CNS(=O)(=O)CN2)CO1 | true | CC1(C)CCC(CC2(C)CC2)CC1 | O=S1(=O)CNC(CC2CO2)CN1 | 206.267 | 47.6872 | -0.9859 | 4 | 2 | 27 | 70.73 |
CC1(C)CC(C#C)C2=CC(=O)SN12 | C#CC1CC(C)(C)n2sc(=O)cc21 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=c1cc2n(s1)CCC2 | 193.271 | 54.092 | 1.7654 | 3 | 0 | 24 | 22 |
CC(=C)CNC1=NOC2=C1N=NS2 | C=C(C)CNc1noc2snnc12 | false | CC(C)CCC1CCC2CCCC21 | c1noc2snnc12 | 196.235 | 50.7797 | 1.6673 | 6 | 1 | 21 | 63.84 |
NC1=NSC=C1C1OC2C=COC12 | Nc1nscc1C1OC2C=COC21 | false | CC1CCCC1C1CC2CCCC21 | C1=CC2OC(c3cnsc3)C2O1 | 196.231 | 48.1534 | 1.0777 | 5 | 1 | 21 | 57.37 |
COCC=CC(=N)N1N=CSC1=O | COCC=CC(=N)n1ncsc1=O | false | CCCCCC(C)C1CCCC1C | O=c1[nH]ncs1 | 199.235 | 50.5147 | 0.33277 | 6 | 1 | 22 | 67.97 |
COC1C2OC3CC2C(O3)S1(=O)=O | COC1C2OC3CC2C(O3)S1(=O)=O | true | CCC1C2CC3CC2C(C3)C1(C)C | O=S1(=O)CC2OC3CC2C1O3 | 206.219 | 41.3578 | -0.5252 | 5 | 0 | 23 | 61.83 |
CC1C2=C(NN=C2)C=COS1(=O)=O | CC1c2cn[nH]c2C=COS1(=O)=O | false | CC1C2CCCC2CCCC1(C)C | O=S1(=O)Cc2cn[nH]c2C=CO1 | 200.219 | 46.0415 | 0.8014 | 4 | 1 | 21 | 72.05 |
CCC=CC(N)C1(N)COS1(=O)=O | CCC=CC(N)C1(N)COS1(=O)=O | true | CCCCC(C)C1(C)CCC1(C)C | O=S1(=O)CCO1 | 206.267 | 49.1966 | -0.7051 | 5 | 2 | 27 | 95.41 |
CC(C)NC(=S)NN1CCC2CC12 | CC(C)NC(=S)NN1CCC2CC21 | false | CC(C)CC(C)CC1CCC2CC12 | C1CC2CC2N1 | 199.323 | 57.2234 | 0.8681 | 2 | 2 | 30 | 27.3 |
CN1CC(CNS(=O)(=O)N1C)C=C | C=CC1CNS(=O)(=O)N(C)N(C)C1 | false | CCC1CCC(C)(C)C(C)C(C)C1 | O=S1(=O)NCCCNN1 | 205.283 | 51.0025 | -0.5848 | 3 | 1 | 28 | 52.65 |
NC1CS(=O)(=O)NC11CCCNC1 | NC1CS(=O)(=O)NC12CCCNC2 | false | CC1CC(C)(C)CC12CCCCC2 | O=S1(=O)CCC2(CCCNC2)N1 | 205.283 | 49.7326 | -1.6311 | 4 | 3 | 28 | 84.22 |
CN=CNCC(C#C)S(=O)(=O)C=O | C#CC(CNC=NC)S(=O)(=O)C=O | false | CCCCCC(CC)C(C)(C)CC | 202.235 | 50.71 | -1.1591 | 4 | 1 | 23 | 75.6 |
|
CNC(CCO)C=C(C)NC(N)=S | CNC(C=C(C)NC(N)=S)CCO | false | CCCC(CC)CC(C)CC(C)C | 203.311 | 58.2286 | -0.3062 | 3 | 4 | 30 | 70.31 |
|
CC1CC1N=C1CNNC(=S)N1O | CC1CC1N=C1CNNC(=S)N1O | true | CC1CC1CC1CCCC(C)C1C | S=C1NNCC(=NC2CC2)N1 | 200.267 | 52.3659 | -0.1228 | 4 | 3 | 25 | 59.89 |
CS(=O)(=O)C1CC(=O)C2OCC2N1 | CS(=O)(=O)C1CC(=O)C2OCC2N1 | true | CC1CC(C(C)(C)C)CC2CCC12 | O=C1CCNC2COC12 | 205.235 | 44.9195 | -1.3131 | 5 | 1 | 24 | 72.47 |
CC(OC1=CSN=C1)=C(C=C)C#C | C#CC(C=C)=C(C)Oc1cnsc1 | false | CCC(CC)C(C)CC1CCCC1 | c1cnsc1 | 191.255 | 54.472 | 2.6151 | 3 | 0 | 22 | 22.12 |
O=CC1=COC2=C(CC1=O)SN=C2 | O=CC1=COc2cnsc2CC1=O | false | CCC1CCC2CCCC2CC1C | O=C1C=COc2cnsc2C1 | 195.199 | 45.6 | 0.7299 | 5 | 0 | 18 | 56.26 |
CCC(OC(=O)C1=CC=NS1)=CC | CC=C(CC)OC(=O)c1ccns1 | false | CCC(CC)CC(C)C1CCCC1 | c1cnsc1 | 197.259 | 51.5775 | 2.6137 | 4 | 0 | 24 | 39.19 |
CNN=C1SNC(C=CCCN)=C1 | CNN=c1cc(C=CCCN)[nH]s1 | false | CCCCCC1CCC(CCC)C1 | N=c1cc[nH]s1 | 198.295 | 55.9978 | 0.4733 | 4 | 3 | 27 | 66.2 |
CCC1CCC1(CO)C1=NN=CS1 | CCC1CCC1(CO)c1nncs1 | false | CCC1CCC1(CC)C1CCCC1 | c1nnc(C2CCC2)s1 | 198.291 | 51.6878 | 1.5882 | 4 | 1 | 27 | 46.01 |
CC=C(CO)S(=O)(=O)C(=O)C#CC | CC#CC(=O)S(=O)(=O)C(=CC)CO | false | CCCC(C)C(C)(C)C(CC)CC | 202.231 | 48.2196 | -0.1528 | 4 | 1 | 23 | 71.44 |
|
CN1CC(CNN2C=CSC2=N)C1 | CN1CC(CNn2ccsc2=N)C1 | false | CC1CC(CCC2CCCC2C)C1 | N=c1sccn1NCC1CNC1 | 198.295 | 53.3784 | 0.13417 | 5 | 2 | 27 | 44.05 |
NC1=NC2=C(S1)C1=CNC=C1C2=O | Nc1nc2c(s1)-c1c[nH]cc1C2=O | false | CC1CC2C(C)C3CCCC3C2C1 | O=C1c2c[nH]cc2-c2scnc21 | 191.215 | 49.7456 | 1.2648 | 4 | 2 | 18 | 71.77 |
CC12OC1C1=C(Cl)C(N)=NN1C2=C | C=C1n2nc(N)c(Cl)c2C2OC12C | false | CC1CC2C(C1C)C1CC1(C)C2C | C=C1C2OC2c2ccnn21 | 197.625 | 49.2104 | 1.433 | 4 | 1 | 21 | 56.37 |
CC#CCC1OC(C)(C=C)S1(=O)=O | C=CC1(C)OC(CC#CC)S1(=O)=O | false | CCCCC1CC(C)(CC)C1(C)C | O=S1(=O)COC1 | 200.259 | 50.4618 | 1.0731 | 3 | 0 | 25 | 43.37 |
CC(C)OC1C=C(CN)NS1(=O)=O | CC(C)OC1C=C(CN)NS1(=O)=O | true | CCC1CC(CC(C)C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 206.267 | 49.2019 | -0.4869 | 4 | 2 | 27 | 81.42 |
CN=CNC=CC=CC1=NN=CS1 | CN=CNC=CC=Cc1nncs1 | false | CCCCCCCCC1CCCC1 | c1nncs1 | 194.263 | 55.6347 | 1.3127 | 4 | 1 | 23 | 50.17 |
CCCN1C(CN)C(=O)NS1(=O)=O | CCCN1C(CN)C(=O)NS1(=O)=O | true | CCCC1C(CC)C(C)CC1(C)C | O=C1CNS(=O)(=O)N1 | 207.255 | 46.9019 | -1.5997 | 4 | 2 | 26 | 92.5 |
OCC(=NC1CC1)N1SC=CC1=N | N=c1ccsn1C(CO)=NC1CC1 | false | CCC(CC1CC1)C1CCCC1C | N=c1ccsn1C=NC1CC1 | 197.263 | 51.1045 | 0.43037 | 5 | 2 | 24 | 61.37 |
CC=C(C)C=CC(O)CS(C)(=O)=O | CC=C(C)C=CC(O)CS(C)(=O)=O | true | CCC(C)CCC(C)CC(C)(C)C | 204.291 | 54.2886 | 0.9143 | 3 | 1 | 29 | 54.37 |
|
CCN1C2C(C)C(C)C2NNC1=S | CCN1C(=S)NNC2C(C)C(C)C21 | false | CCC1C(C)CCC2C(C)C(C)C12 | S=C1NNC2CCC2N1 | 199.323 | 57.1534 | 0.724 | 2 | 2 | 30 | 27.3 |
CC1CC(OC1=O)C1=CNC(=O)S1 | CC1CC(c2c[nH]c(=O)s2)OC1=O | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=C1CCC(c2c[nH]c(=O)s2)O1 | 199.231 | 47.5537 | 1.0605 | 4 | 1 | 22 | 59.16 |
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