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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(N)NC(=O)S1(=O)=O | CC1=C(N)NC(=O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1NC=CS1(=O)=O | 162.17 | 34.3389 | -0.7279 | 4 | 2 | 16 | 89.26 |
C=C(C=O)N1SC=CC1=O | C=C(C=O)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 155.178 | 39.973 | 0.5794 | 4 | 0 | 15 | 39.07 |
NC(=S)NCC1=CCOC1 | NC(=S)NCC1=CCOC1 | true | CC(C)CCC1CCCC1 | C1=CCOC1 | 158.226 | 43.6901 | -0.2238 | 2 | 2 | 20 | 47.28 |
CC(C)NC1=CSN=C1C | Cc1nscc1NC(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.254 | 45.6097 | 2.27182 | 3 | 1 | 22 | 24.92 |
CCC1(C)COS(=O)(=O)C1 | CCC1(C)COS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
CC1=C(C#C)C(Cl)=CN1N | C#Cc1c(Cl)cn(N)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 154.6 | 42.2644 | 1.14502 | 2 | 1 | 17 | 30.95 |
CC1CC2=C(C1)N=C(C)S2 | Cc1nc2c(s1)CC(C)C2 | false | CC1CC2CC(C)CC2C1 | c1nc2c(s1)CCC2 | 153.25 | 43.423 | 2.18622 | 2 | 0 | 21 | 12.89 |
NC(=O)C1=C(N)C(N)=CS1 | NC(=O)c1scc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.198 | 41.6617 | 0.0114 | 4 | 3 | 17 | 95.13 |
C=CC1=CN=C2SC=NN12 | C=Cc1cnc2scnn12 | false | CCC1CCC2CCCC12 | c1cn2ncsc2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CC(=C)C1=NC(=NS1)C#N | C=C(C)c1nc(C#N)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 151.194 | 39.332 | 1.44288 | 4 | 0 | 15 | 49.57 |
CC1=CC(COC=O)=NS1 | Cc1cc(COC=O)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.194 | 37.704 | 1.12452 | 4 | 0 | 17 | 39.19 |
CC12CC1S(=O)(=O)NNC2 | CC12CNNS(=O)(=O)C1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NNCC2CC21 | 162.214 | 36.5702 | -0.7974 | 3 | 2 | 20 | 58.2 |
NC(=N)C1=C2OCC2=CS1 | N=C(N)c1scc2c1OC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 154.194 | 39.6671 | 0.92457 | 3 | 2 | 16 | 59.1 |
NC1=CS(=O)(=O)C(C=C)=N1 | C=CC1=NC(N)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CN=C1 | 158.182 | 38.8222 | -0.2431 | 4 | 1 | 16 | 72.52 |
CC1CNC(=S)NN=C1C | CC1=NNC(=S)NCC1C | false | CC1CCC(C)C(C)CC1 | S=C1NCCC=NN1 | 157.242 | 46.0094 | 0.4761 | 2 | 2 | 21 | 36.42 |
CC1=C(C#C)C(NO)=NS1 | C#Cc1c(NO)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 40.1952 | 1.23392 | 4 | 2 | 16 | 45.15 |
NCS(=O)(=O)OCC1CN1 | NCS(=O)(=O)OCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 166.202 | 35.7169 | -1.7792 | 5 | 2 | 20 | 91.33 |
CCC=CC1=NC=C(O)S1 | CCC=Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
C=NNS(=O)(=O)C1CCC1 | C=NNS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 162.214 | 39.2435 | 0.0739 | 3 | 1 | 20 | 58.53 |
OS(=O)(=O)C1CN(C1)C=N | N=CN1CC(S(=O)(=O)O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 164.186 | 35.6933 | -0.83453 | 3 | 2 | 18 | 81.46 |
CCS(=O)(=O)COC=CC | CC=COCS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 |
|
OC1=C(O)C(=CS1)C1CN1 | Oc1scc(C2CN2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)cs1 | 157.194 | 38.3923 | 0.8036 | 4 | 3 | 17 | 62.4 |
NC(=S)N1C=CC2CCN12 | NC(=S)N1C=CC2CCN21 | false | CC(C)C1CCC2CCC21 | C1=CC2CCN2N1 | 155.226 | 42.8754 | 0.0486 | 2 | 1 | 19 | 32.5 |
CCC1=C(Cl)C=NC=C1Cl | CCc1c(Cl)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 176.046 | 43.635 | 2.9508 | 1 | 0 | 17 | 12.89 |
O=S1(=O)CC2CNC2CO1 | O=S1(=O)CC2CNC2CO1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CC2CNC2CO1 | 163.198 | 35.0195 | -1.0656 | 4 | 1 | 19 | 55.4 |
C=CC1=NC(=CS1)N1CC1 | C=Cc1nc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(N2CC2)cs1 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 15.9 |
N=C1SNC2=C1NC2C#N | N#CC1Nc2c1[nH]sc2=N | false | CCC1CC2C(C)CCC12 | N=c1s[nH]c2c1NC2 | 152.182 | 36.5011 | 0.54585 | 4 | 3 | 14 | 75.46 |
CC1CNCC2=C1C=NS2 | CC1CNCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCNC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
CNS(=O)(=O)C=CC=CC | CC=CC=CS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 |
|
CN1N=C(CS1(=O)=O)C#C | C#CC1=NN(C)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=NN1 | 158.182 | 37.8178 | -0.7492 | 3 | 0 | 16 | 49.74 |
N=C1SN2OC3CC3C2=N1 | N=c1nc2n(s1)OC1CC21 | false | CC1CC2CC3CC3C2C1 | N=c1nc2n(s1)OC1CC21 | 155.182 | 33.6847 | -0.27783 | 5 | 1 | 15 | 50.9 |
OC1=C(N=CS1)C(=C)C#N | C=C(C#N)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 152.178 | 38.4258 | 1.38548 | 4 | 1 | 14 | 56.91 |
S=C1NOC2CC2C=CN1 | S=C1NC=CC2CC2ON1 | false | CC1CCCC2CC2CC1 | S=C1NC=CC2CC2ON1 | 156.21 | 40.9894 | 0.2979 | 2 | 2 | 18 | 33.29 |
OS(=O)(=O)C=C1CC=CO1 | O=S(=O)(O)C=C1CC=CO1 | false | CC(C)(C)CC1CCCC1 | C=C1CC=CO1 | 162.166 | 34.4736 | 0.6496 | 3 | 1 | 16 | 63.6 |
O=C1C2CC1S(=O)(=O)C2=O | O=C1C2CC1S(=O)(=O)C2=O | true | CC1C2CC1C(C)(C)C2C | O=C1C2CC1S(=O)(=O)C2=O | 160.15 | 30.8288 | -1.101 | 4 | 0 | 14 | 68.28 |
N=C1SC(C=O)=C2CCN12 | N=c1sc(C=O)c2n1CC2 | false | CCC1CC(C)C2CCC12 | N=c1scc2n1CC2 | 154.194 | 37.2552 | 0.39767 | 4 | 1 | 16 | 45.85 |
CC1CN(C(N)=S)C(=O)C1 | CC1CC(=O)N(C(N)=S)C1 | false | CC1CC(C)C(C(C)C)C1 | O=C1CCCN1 | 158.226 | 42.2794 | 0.0984 | 2 | 1 | 20 | 46.33 |
ClC1=CNC(C=C)=CC1=O | C=Cc1cc(=O)c(Cl)c[nH]1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 155.584 | 42.1637 | 1.6713 | 1 | 1 | 16 | 32.86 |
CC(C)=C1OC=NS1(=O)=O | CC(C)=C1OC=NS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1OC=NS1(=O)=O | 161.182 | 36.8708 | 0.6261 | 3 | 0 | 17 | 55.73 |
OC1=C(Cl)C(=O)C=NC=C1 | O=c1cnccc(O)c1Cl | false | CC1CCCCC(C)C1C | O=c1ccccnc1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CC1=CC(Cl)=C(O)C(N)=N1 | Cc1cc(Cl)c(O)c(N)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
CCNC(=S)NNCC=O | CCNC(=S)NNCC=O | true | CCCCCC(C)CCC | 161.23 | 43.4771 | -0.8261 | 3 | 3 | 21 | 53.16 |
|
CCNS(=O)(=O)CCOC | CCNS(=O)(=O)CCOC | true | CCCCC(C)(C)CCC | 167.23 | 39.3395 | -0.4279 | 3 | 1 | 23 | 55.4 |
|
OCC1=CC(=O)NC=C1Cl | O=c1cc(CO)c(Cl)c[nH]1 | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 159.572 | 37.9955 | 0.5206 | 2 | 2 | 16 | 53.09 |
NCC12NC1CNS2(=O)=O | NCC12NC1CNS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)NCC2NC21 | 163.202 | 35.6316 | -2.4538 | 4 | 3 | 19 | 94.13 |
C=CC=C1N=CNS1(=O)=O | C=CC=C1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1N=CNS1(=O)=O | 158.182 | 38.8275 | -0.0249 | 3 | 1 | 16 | 58.53 |
OCC1=C(SC(=N)N1)C#C | C#Cc1sc(=N)[nH]c1CO | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 154.194 | 38.3822 | 0.02927 | 3 | 3 | 16 | 59.87 |
NS(=O)(=O)C#CC(O)C=C | C=CC(O)C#CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.182 | 37.087 | -1.2173 | 3 | 2 | 17 | 80.39 |
|
CNN1C(=C)C=CNC1=S | C=C1C=CNC(=S)N1NC | false | CCC1C(C)CCCC1C | C=C1C=CNC(=S)N1 | 155.226 | 44.9124 | 0.3383 | 2 | 2 | 19 | 27.3 |
CN1C=C(Cl)C(C)=NC1=O | Cc1nc(=O)n(C)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1nccc[nH]1 | 158.588 | 39.225 | 0.74212 | 3 | 0 | 17 | 34.89 |
C=CC1=NN(N=C)C(=O)S1 | C=Cc1nn(N=C)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ncs1 | 155.182 | 41.412 | 0.4115 | 5 | 0 | 15 | 47.25 |
CNC(C#C)S(=O)(=O)NO | C#CC(NC)S(=O)(=O)NO | false | CCC(CC)C(C)(C)CC | 164.186 | 35.5227 | -1.5263 | 4 | 3 | 18 | 78.43 |
|
CCON=C1N=CSN1C | CCON=c1ncsn1C | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 159.214 | 38.274 | 0.3338 | 5 | 0 | 19 | 39.41 |
CCC1CCC1S(O)(=O)=O | CCC1CCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CCC1 | 164.226 | 38.3516 | 1.0628 | 2 | 1 | 22 | 54.37 |
C=C1NC(=S)NCCCO1 | C=C1NC(=S)NCCCO1 | true | CC1CCCCCC(C)C1 | C=C1NC(=S)NCCCO1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
CCC(=C)C1CS(=O)(=O)O1 | C=C(CC)C1CS(=O)(=O)O1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
OS(=O)(=O)C=C1CCOC1 | O=S(=O)(O)C=C1CCOC1 | false | CC(C)(C)CC1CCCC1 | C=C1CCOC1 | 164.182 | 35.0676 | 0.1784 | 3 | 1 | 18 | 63.6 |
CCCNC1=C(C)N=CS1 | CCCNc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 156.254 | 45.6317 | 2.27342 | 3 | 1 | 22 | 24.92 |
OCC=C1CCS(=O)(=O)N1 | O=S1(=O)CCC(=CCO)N1 | false | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)N1 | 163.198 | 36.7083 | -0.8143 | 3 | 2 | 19 | 66.4 |
NC1=C2C(CO)NC2=CS1 | Nc1scc2c1C(CO)N2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 156.21 | 42.1809 | 0.7892 | 4 | 3 | 18 | 58.28 |
O=C1SNC2=C1C1NC1C2 | O=c1s[nH]c2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | O=c1s[nH]c2c1C1NC1C2 | 154.194 | 38.3084 | 0.0054 | 3 | 2 | 16 | 54.8 |
CNC(C)=NC1=CSC=C1 | CNC(C)=Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.238 | 46.1477 | 2.0174 | 2 | 1 | 20 | 24.39 |
CC(=O)CC1=CNC(=O)S1 | CC(=O)Cc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
CC(N)(CO)C1=CSC=C1 | CC(N)(CO)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 157.238 | 42.9442 | 0.9143 | 3 | 2 | 21 | 46.25 |
CCC(C=O)N(C)C(N)=S | CCC(C=O)N(C)C(N)=S | true | CCC(CC)C(C)C(C)C | 160.242 | 44.6914 | 0.1393 | 2 | 1 | 22 | 46.33 |
|
CC1(CC1)N1C=CC(Cl)=C1 | CC1(n2ccc(Cl)c2)CC1 | false | CC1CCC(C2(C)CC2)C1 | c1ccn(C2CC2)c1 | 155.628 | 42.324 | 2.6505 | 1 | 0 | 20 | 4.93 |
CCC1=CSC(CC#C)=N1 | C#CCc1nc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 44.029 | 1.8812 | 2 | 0 | 19 | 12.89 |
OCC1=NSC(NC=N)=C1 | N=CNc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 40.4432 | 0.65437 | 4 | 3 | 17 | 69 |
C=CC1C(=O)CNS1(=O)=O | C=CC1C(=O)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1CNS(=O)(=O)C1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
C=C(CC#N)C1=NSN=N1 | C=C(CC#N)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 152.182 | 36.968 | 0.85998 | 5 | 0 | 14 | 62.46 |
NC(=S)NC(=N)C=CC=O | N=C(C=CC=O)NC(N)=S | false | CCCCC(C)CC(C)C | 157.198 | 42.8518 | -0.44803 | 3 | 3 | 17 | 78.97 |
|
CCN1C2C(O)C2NC1=S | CCN1C(=S)NC2C(O)C21 | false | CCC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 158.226 | 41.6965 | -0.6919 | 2 | 2 | 20 | 35.5 |
CCC(C)C1=CSC=C1Cl | CCC(C)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 174.696 | 48.035 | 3.915 | 1 | 0 | 21 | 0 |
CCC(=CC)S(=O)(=O)OC | CC=C(CC)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 |
|
CCCCOC1=CSC=N1 | CCCCOc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.238 | 42.517 | 2.322 | 3 | 0 | 21 | 22.12 |
C=C1CCC2NS(=O)(=O)C12 | C=C1CCC2NS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | C=C1CCC2NS(=O)(=O)C12 | 159.21 | 38.0055 | 0.0066 | 2 | 1 | 19 | 46.17 |
CC1=CC(=CS1)C#CCN | Cc1cc(C#CCN)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.234 | 44.9884 | 1.36672 | 2 | 1 | 19 | 26.02 |
CC=C1CCOS(=O)(=O)N1 | CC=C1CCOS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | C=C1CCOS(=O)(=O)N1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CNN1C(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)N1NC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 162.214 | 38.6705 | -0.6792 | 3 | 1 | 20 | 49.41 |
CON1SC2=NN=CC2=C1 | COn1cc2cnnc-2s1 | false | CCC1CC2CCCC2C1 | c1nnc2s[nH]cc1-2 | 155.182 | 37.025 | 0.5028 | 5 | 0 | 15 | 39.94 |
O=S1(=O)C2CC(C#N)C1O2 | N#CC1CC2OC1S2(=O)=O | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1O2 | 159.166 | 31.3008 | -0.37292 | 4 | 0 | 15 | 67.16 |
CCCCN1CS(=O)(=O)C1 | CCCCN1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 163.242 | 40.2678 | 0.4319 | 3 | 0 | 23 | 37.38 |
C(NC1=NC=CS1)C1CC1 | c1csc(NCC2CC2)n1 | false | C1CCC(CCC2CC2)C1 | c1csc(NCC2CC2)n1 | 154.238 | 43.3277 | 1.965 | 3 | 1 | 20 | 24.92 |
NC(=O)NC1=CC(N)=CS1 | NC(=O)Nc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.9375 | 0.8209 | 3 | 3 | 17 | 81.14 |
OCC#CC1=CC(=O)SN1 | O=c1cc(C#CCO)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 155.178 | 38.9035 | -0.2198 | 3 | 2 | 15 | 53.09 |
O=C(C#C)N1SC(=O)C=C1 | C#CC(=O)n1ccc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 153.162 | 38.0385 | 0.1832 | 4 | 0 | 13 | 39.07 |
CON1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)N1OC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 161.182 | 35.2558 | -0.805 | 3 | 0 | 17 | 46.61 |
N=NC1=C2C=CSC2=CN1 | N=Nc1[nH]cc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 151.194 | 40.9834 | 2.89187 | 3 | 2 | 15 | 52 |
OCC#CS(=O)(=O)CC#N | N#CCS(=O)(=O)C#CCO | false | CCCCC(C)(C)CCC | 159.166 | 34.2616 | -1.12202 | 4 | 1 | 15 | 78.16 |
|
O=S1(=O)CCC(ON1)C#C | C#CC1CCS(=O)(=O)NO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCON1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
NC(=NCC=C)S(O)(=O)=O | C=CCN=C(N)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.186 | 38.235 | -0.6251 | 3 | 2 | 18 | 92.75 |
|
CCOC1=C(N)C=C(C)S1 | CCOc1sc(C)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
CC1NC1CC1=CC=CS1 | CC1NC1Cc1cccs1 | false | CC1CC1CC1CCCC1 | c1csc(CC2CN2)c1 | 153.25 | 44.4087 | 1.6509 | 2 | 1 | 21 | 21.94 |
CN1N=C(C=C)C(Cl)=C1N | C=Cc1nn(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 157.604 | 42.7214 | 1.2987 | 3 | 1 | 18 | 43.84 |
CC(NC(=S)NN)=CCO | CC(=CCO)NC(=S)NN | false | CCCC(C)CC(C)CC | 161.23 | 43.8996 | -0.7797 | 3 | 4 | 21 | 70.31 |
|
CC(CS(N)(=O)=O)N=CN | CC(CS(N)(=O)=O)N=CN | true | CCCC(C)CC(C)(C)C | 165.218 | 40.1156 | -1.3496 | 3 | 2 | 21 | 98.54 |
|
CC1=C(OC=C1Cl)C1CO1 | Cc1c(Cl)coc1C1CO1 | false | CC1CCC(C2CC2)C1C | c1coc(C2CO2)c1 | 158.584 | 37.148 | 2.31272 | 2 | 0 | 17 | 25.67 |
ON=CC=CC1=CN=NS1 | ON=CC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 155.182 | 39.2215 | 1.0113 | 5 | 1 | 15 | 58.37 |
CC1=NSC(=C1)C(N)CN | Cc1cc(C(N)CN)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.242 | 42.8338 | 0.41002 | 4 | 2 | 21 | 64.93 |
CC1=CC(Cl)=C(Cl)C(=O)N1 | Cc1cc(Cl)c(Cl)c(=O)[nH]1 | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 178.018 | 41.8197 | 1.99012 | 1 | 1 | 15 | 32.86 |
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