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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CN1C(=N)CCS1(=O)=O | C=CN1C(=N)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CCS(=O)(=O)N1 | 160.198 | 38.1665 | 0.14267 | 3 | 1 | 18 | 61.23 |
CC(C)OS(=O)(=O)C1CN1 | CC(C)OS(=O)(=O)C1CN1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 65.31 |
CCCN(C)S(=O)(=O)OC | CCCN(C)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 167.23 | 38.8498 | 0.2194 | 3 | 0 | 23 | 46.61 |
|
N=C1NOC2=C(N1)SC=C2 | N=C1NOc2ccsc2N1 | false | CC1CCC2CCCC2C1 | N=C1NOc2ccsc2N1 | 155.182 | 39.4321 | 0.99177 | 3 | 3 | 15 | 57.14 |
OCCCN1SC=CC1=O | O=c1ccsn1CCCO | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 159.21 | 40.2818 | 0.2922 | 4 | 1 | 19 | 42.23 |
C#CCCCC1=CC=NS1 | C#CCCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
CCN1CC(=C)N(C)C1=S | C=C1CN(CC)C(=S)N1C | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 156.254 | 46.748 | 1.0523 | 1 | 0 | 22 | 6.48 |
CC1=CC=NC2=C1SN=N2 | Cc1ccnc2nnsc12 | false | CC1CCCC2CCCC12 | c1cnc2nnsc2c1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
COC1C2CC(N2)S1(=O)=O | COC1C2CC(N2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 55.4 |
NCC1=CC(=O)SN1C=C | C=Cn1sc(=O)cc1CN | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 156.21 | 42.8574 | 0.469 | 4 | 1 | 18 | 48.02 |
CNC1=CC(Cl)=C(N)N1C | CNc1cc(Cl)c(N)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 44.3821 | 1.3024 | 3 | 2 | 20 | 42.98 |
OC1C2CC3=C(N=CS3)C12 | OC1C2Cc3scnc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)CC1CC21 | 153.206 | 38.0558 | 0.7735 | 3 | 1 | 17 | 33.12 |
CC(O)C1=CC(CO)=CS1 | CC(O)c1cc(CO)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 158.222 | 40.8756 | 1.2937 | 3 | 2 | 20 | 40.46 |
CNCC1=C(Cl)C=C(O)O1 | CNCc1oc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 161.588 | 38.1465 | 1.358 | 3 | 2 | 18 | 45.4 |
O=C1SNC=C1CC1CC1 | O=c1s[nH]cc1CC1CC1 | false | CC1CCCC1CC1CC1 | O=c1s[nH]cc1CC1CC1 | 155.222 | 41.3677 | 1.3889 | 2 | 1 | 19 | 32.86 |
OCCCC1=CC(=O)SN1 | O=c1cc(CCCO)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.3465 | 0.3613 | 3 | 2 | 19 | 53.09 |
CC#CCC1=CC(=O)NS1 | CC#CCc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
CC1=CSC2=C1ONC=C2 | Cc1csc2c1ONC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2ON1 | 153.206 | 41.8537 | 1.92422 | 3 | 1 | 17 | 21.26 |
CNN=C(NC)S(C)(=O)=O | CNN=C(NC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.218 | 40.3982 | -1.2592 | 4 | 2 | 21 | 70.56 |
|
CC1=C2SC(=N)NC2=NO1 | Cc1onc2[nH]c(=N)sc12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2nocc2s1 | 155.182 | 36.8284 | 1.00529 | 4 | 2 | 15 | 65.67 |
CCNC(=S)N(O)CC#C | C#CCN(O)C(=S)NCC | false | CCCC(C)C(C)CCC | 158.226 | 43.6002 | 0.2052 | 2 | 2 | 20 | 35.5 |
|
O1C=CC2=C(SC=N2)N=C1 | C1=Cc2ncsc2N=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2ncsc2N=CO1 | 152.178 | 40.385 | 1.8038 | 4 | 0 | 14 | 34.48 |
NC1=NC=C(NCC=O)S1 | Nc1ncc(NCC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 41.0801 | 0.3361 | 5 | 2 | 17 | 68.01 |
O=C1SN(C=CC#C)C=C1 | C#CC=Cn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 151.19 | 42.742 | 1.0137 | 3 | 0 | 15 | 22 |
NN1CCC=CCNC1=S | NN1CCC=CCNC1=S | true | CC1CCCCCCC1C | S=C1NCC=CCCN1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
OC1=C(SN=N1)C1CCN1 | Oc1nnsc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1nnsc1C1CCN1 | 157.198 | 36.9345 | 0.2781 | 5 | 2 | 17 | 58.04 |
NC(=S)NC=NC1CCC1 | NC(=S)NC=NC1CCC1 | true | CC(C)CCCC1CCC1 | C1CCC1 | 157.242 | 46.0521 | 0.4004 | 2 | 2 | 21 | 50.41 |
CC1(CCCC1)S(N)(=O)=O | CC1(S(N)(=O)=O)CCCC1 | false | CC(C)(C)C1(C)CCCC1 | C1CCCC1 | 163.242 | 39.9802 | 0.6076 | 2 | 1 | 23 | 60.16 |
CC1=NSC(=N1)C1CCO1 | Cc1nsc(C2CCO2)n1 | false | CC1CCC(C2CCC2)C1 | c1nsc(C2CCO2)n1 | 156.21 | 37.956 | 1.30792 | 4 | 0 | 18 | 35.01 |
C=CC=COC1=CSC=N1 | C=CC=COc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 42.079 | 2.2216 | 3 | 0 | 17 | 22.12 |
C#CC1=CSC2=C1C=CO2 | C#Cc1csc2occc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2o1 | 148.186 | 42.026 | 2.4756 | 2 | 0 | 14 | 13.14 |
NC(CO)CC1=NSN=C1 | NC(CO)Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 159.214 | 38.6742 | -0.5998 | 5 | 2 | 19 | 72.03 |
O=S1(=O)CC2NN=CCC12 | O=S1(=O)CC2NN=CCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2NN=CCC21 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
CCC(N)C1=C(O)SC=C1 | CCC(N)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.238 | 43.2032 | 1.8635 | 3 | 2 | 21 | 46.25 |
CCC1=NC(C)=NS1(=O)=O | CCC1=NC(C)=NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=NC=N1 | 160.198 | 39.7548 | 0.5567 | 3 | 0 | 18 | 58.86 |
ClC1=CC=NC2=C1C(=O)O2 | O=C1Oc2nccc(Cl)c21 | false | CC1CCCC2CC(C)C12 | O=C1Oc2ncccc21 | 155.54 | 34.2055 | 1.2676 | 3 | 0 | 12 | 39.19 |
NC1=C(Cl)C(Cl)=CN1N=C | C=Nn1cc(Cl)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 178.022 | 43.8114 | 1.8408 | 3 | 1 | 15 | 43.31 |
CN(C)N1CC(=O)NC1=S | CN(C)N1CC(=O)NC1=S | true | CC1CC(C)C(C(C)C)C1 | O=C1CNC(=S)N1 | 159.214 | 41.1337 | -0.8203 | 3 | 1 | 19 | 35.58 |
OC1=CSC2=C1N=CC2=O | O=C1C=Nc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | O=C1C=Nc2ccsc21 | 153.162 | 38.4663 | 1.3523 | 4 | 1 | 13 | 49.66 |
CN1SC2=C(CCN2)C1=O | Cn1sc2c(c1=O)CCN2 | false | CC1CC2CCCC2C1C | O=c1[nH]sc2c1CCN2 | 156.21 | 41.7537 | 0.4148 | 4 | 1 | 18 | 34.03 |
NC1=NSC=C1C(=C)C#C | C#CC(=C)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 150.206 | 44.3934 | 1.3717 | 3 | 1 | 16 | 38.91 |
CCC1=C(C=NO)C=CS1 | CCc1sccc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 43.0775 | 2.1186 | 3 | 1 | 19 | 32.59 |
C=C1NS(=O)(=O)NCCO1 | C=C1NS(=O)(=O)NCCO1 | true | CC1CCCCC(C)(C)C1 | C=C1NS(=O)(=O)NCCO1 | 164.186 | 35.1502 | -1.0882 | 3 | 2 | 18 | 67.43 |
O=C1CS(=O)(=O)C2CC1C2 | O=C1CS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | O=C1CS(=O)(=O)C2CC1C2 | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
CC(NC1=NSC=C1)C=O | CC(C=O)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.21 | 41.2627 | 1.1424 | 4 | 1 | 18 | 41.99 |
NC(N)=C1CC=CS1(=O)=O | NC(N)=C1CC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1CC=CS1(=O)=O | 160.198 | 38.0776 | -0.5949 | 4 | 2 | 18 | 86.18 |
CC1=CSC2=C1NCC=C2 | Cc1csc2c1NCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2NC1 | 151.234 | 46.5797 | 2.49522 | 2 | 1 | 19 | 12.03 |
CCC1=C(Cl)C(Cl)=C(O)N1 | CCc1[nH]c(O)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 180.034 | 41.8555 | 2.5895 | 1 | 2 | 17 | 36.02 |
CC(C)N1CC(=O)NC1=S | CC(C)N1CC(=O)NC1=S | true | CC1CC(C)C(C(C)C)C1 | O=C1CNC(=S)N1 | 158.226 | 42.5827 | 0.1115 | 2 | 1 | 20 | 32.34 |
CC12CN1C(=S)NN1CC21 | CC12CN1C(=S)NN1CC12 | false | CC1CC2CC2C2(C)CC12 | S=C1NN2CC2C2CN12 | 155.226 | 41.3387 | -0.452 | 2 | 1 | 19 | 18.05 |
OC1C2NC1C1=C2SN=C1 | OC1C2NC1c1sncc12 | false | CC1C2CC1C1CCCC21 | c1nsc2c1C1CC2N1 | 154.194 | 36.7385 | 0.203 | 4 | 2 | 16 | 45.15 |
CC1(CO1)C1=NC=C(N)S1 | CC1(c2ncc(N)s2)CO1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CO2)n1 | 156.21 | 39.8304 | 0.9707 | 4 | 1 | 18 | 51.44 |
COC1=C(CN)SC(N)=N1 | COc1nc(N)sc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 159.214 | 40.9698 | 0.1926 | 5 | 2 | 19 | 74.16 |
CCC1=C(N)C=NC=C1Cl | CCc1c(N)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CC1=C(C#C)C(=O)SN1N | C#Cc1c(C)n(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 154.194 | 41.4014 | -0.08668 | 4 | 1 | 16 | 48.02 |
CCNS(=O)(=O)C(C)C=C | C=CC(C)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 163.242 | 42.2555 | 0.5002 | 2 | 1 | 23 | 46.17 |
|
CCC1=NC(=CS1)N(C)C | CCc1nc(N(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 45.819 | 1.7715 | 3 | 0 | 22 | 16.13 |
CC(O)CC1=C(O)C=NS1 | CC(O)Cc1sncc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 159.21 | 39.1636 | 0.772 | 4 | 2 | 19 | 53.35 |
NNC(=S)NC1=CCOC1 | NNC(=S)NC1=CCOC1 | true | CCC(C)CC1CCCC1 | C1=CCOC1 | 159.214 | 41.9588 | -0.7617 | 3 | 3 | 19 | 59.31 |
NC(C=C)C1=C(N)C=CS1 | C=CC(N)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.238 | 45.8568 | 1.5161 | 3 | 2 | 20 | 52.04 |
CCCN1C=C(C)SC1=N | CCCn1cc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 156.254 | 43.1917 | 1.74749 | 3 | 1 | 22 | 28.78 |
O=S1(=O)NCC2=C1C=NN2 | O=S1(=O)NCc2[nH]ncc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2[nH]ncc21 | 159.17 | 32.6132 | -0.7984 | 3 | 2 | 15 | 74.85 |
NCCN(CCO)C(N)=S | NCCN(CCO)C(N)=S | true | CCCC(CCC)C(C)C | 163.246 | 44.4986 | -1.517 | 3 | 3 | 23 | 75.51 |
|
CC1NC(=S)NN(C)C1=O | CC1NC(=S)NN(C)C1=O | true | CC1CC(C)C(C)C(C)C1 | O=C1CNC(=S)NN1 | 159.214 | 41.1014 | -0.774 | 2 | 2 | 19 | 44.37 |
NCC1=CSC2=C1C=NS2 | NCc1csc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 170.262 | 45.3884 | 1.8165 | 4 | 1 | 16 | 38.91 |
C=CCC1=NSN=C1C#N | C=CCc1nsnc1C#N | false | CCCC1CCCC1CC | c1cnsn1 | 151.194 | 38.525 | 1.13828 | 4 | 0 | 15 | 49.57 |
CNC=C(C=C)S(N)(=O)=O | C=CC(=CNC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 40.4469 | -0.4783 | 3 | 2 | 20 | 72.19 |
|
OC1=CC(=O)C(Cl)=CC=N1 | O=c1cc(O)nccc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccncc1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CC1CC2=CN=CC(Cl)=C12 | CC1Cc2cncc(Cl)c21 | false | CC1CCCC2CC(C)C12 | c1cc2c(cn1)CC2 | 153.612 | 41.366 | 2.3946 | 1 | 0 | 18 | 12.89 |
NCC1=C(Cl)C=NC(=N)O1 | N=c1ncc(Cl)c(CN)o1 | false | CCC1CC(C)CCC1C | N=c1nccco1 | 159.576 | 35.2591 | 0.26617 | 4 | 2 | 16 | 75.9 |
CCC1=NC=C2N=CSN12 | CCc1ncc2ncsn12 | false | CCC1CCC2CCCC12 | c1nc2cncn2s1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CNC1=NC(CC=C)=NS1 | C=CCc1nsc(NC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 155.226 | 43.3567 | 1.3083 | 4 | 1 | 19 | 37.81 |
CCCC(=O)C1=CSN=N1 | CCCC(=O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 156.21 | 39.1475 | 1.5209 | 4 | 0 | 18 | 42.85 |
CNS(=O)(=O)C1=CCNC1 | CNS(=O)(=O)C1=CCNC1 | true | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 162.214 | 38.9322 | -0.9773 | 3 | 2 | 20 | 58.2 |
CNC1=CC(Cl)=CC=C1O | CNc1cc(Cl)ccc1O | false | CCC1CC(C)CCC1C | c1ccccc1 | 157.6 | 42.6635 | 2.0873 | 2 | 2 | 18 | 32.26 |
CN(C)C1CC1S(C)(=O)=O | CN(C)C1CC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CC1 | 163.242 | 40.7238 | -0.2665 | 3 | 0 | 23 | 37.38 |
CCNN=C1SC=CN1O | CCNN=c1sccn1O | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 159.214 | 38.7332 | 0.2121 | 5 | 2 | 19 | 49.55 |
ON1CC(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)N(O)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)NC1 | 163.198 | 36.0363 | -0.0327 | 3 | 1 | 19 | 57.61 |
NC(=O)N1C(=C)CNC1=S | C=C1CNC(=S)N1C(N)=O | false | CC(C)C1C(C)CCC1C | C=C1CNC(=S)N1 | 157.198 | 41.1631 | -0.2311 | 2 | 2 | 17 | 58.36 |
CCC1(C)OC1S(N)(=O)=O | CCC1(C)OC1S(N)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CO1 | 165.214 | 36.6762 | -0.2001 | 3 | 1 | 21 | 72.69 |
CC1=C(Cl)C(C)=C(O1)C=C | C=Cc1oc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 156.612 | 43.283 | 3.19284 | 1 | 0 | 19 | 13.14 |
NC1=CSC(OC=C)=C1Cl | C=COc1scc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.64 | 44.5664 | 2.506 | 3 | 1 | 16 | 35.25 |
C=CCON1SC(=O)C=C1 | C=CCOn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 40.223 | 0.5244 | 4 | 0 | 17 | 31.23 |
CNC1=NSC2=C1C=CO2 | CNc1nsc2occc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CN1C(CS1(=O)=O)C(C)=O | CC(=O)C1CS(=O)(=O)N1C | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
ON=CNC1CCS1(=O)=O | O=S1(=O)CCC1NC=NO | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 164.186 | 35.606 | -0.8619 | 4 | 2 | 18 | 78.76 |
CC(N)C1=CSC(CN)=N1 | CC(N)c1csc(CN)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.242 | 42.6078 | 0.6215 | 4 | 2 | 21 | 64.93 |
O=CCCCC1=CC=NS1 | O=CCCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.116 | 1.6647 | 3 | 0 | 19 | 29.96 |
NCCC1=CC(SN1)=NO | NCCc1cc(=NO)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 159.214 | 38.7776 | -0.1327 | 4 | 3 | 19 | 74.4 |
C=NN=CS(=O)(=O)C1CC1 | C=NN=CS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 160.198 | 39.9828 | 0.2075 | 4 | 0 | 18 | 58.86 |
COC1=NSC2=C1CNC2 | COc1nsc2c1CNC2 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 156.21 | 39.2097 | 0.7549 | 4 | 1 | 18 | 34.15 |
C=CC(C#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(C#N)C=C | false | CCC(CC)C(C)(C)CC | 155.178 | 37.3508 | 0.07008 | 3 | 0 | 15 | 57.93 |
|
C=C1C=NN2SC(=O)C=C12 | C=c1cnn2sc(=O)cc12 | false | CC1CC2CCC(C)C2C1 | C=c1cnn2sc(=O)cc12 | 152.178 | 40.079 | -0.1148 | 4 | 0 | 14 | 34.37 |
CCC#CC1=CN=C(N)S1 | CCC#Cc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 43.6954 | 1.4868 | 3 | 1 | 18 | 38.91 |
CCN1CC=NOS1(=O)=O | CCN1CC=NOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCC=NO1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
CNC(C)C1=CC(Cl)=CN1 | CNC(C)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 158.632 | 43.2774 | 1.9485 | 1 | 2 | 21 | 27.82 |
C=CC1=C(OC=O)C=NS1 | C=Cc1sncc1OC=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.178 | 38.897 | 1.3213 | 4 | 0 | 15 | 39.19 |
NCCC#CS(=O)(=O)NO | NCCC#CS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 164.186 | 35.2894 | -1.3953 | 4 | 3 | 18 | 92.42 |
|
CNCS(=O)(=O)C(C)(C)O | CNCS(=O)(=O)C(C)(C)O | true | CCCC(C)(C)C(C)(C)C | 167.23 | 39.1443 | -0.6935 | 4 | 2 | 23 | 66.4 |
|
CNS(=O)(=O)CC=CC=C | C=CC=CCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 161.226 | 42.1835 | 0.2778 | 2 | 1 | 21 | 46.17 |
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