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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C=COC2=CSC=C12 | CC1C=COc2cscc21 | false | CC1CCCC2CCCC12 | C1=COc2cscc2C1 | 152.218 | 42.502 | 2.7577 | 2 | 0 | 18 | 9.23 |
CC(=C)C1=C(O)C(O)=CS1 | C=C(C)c1scc(O)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.206 | 42.3566 | 2.1924 | 3 | 2 | 18 | 40.46 |
NN1C=C(Cl)C2=C1C=CS2 | Nn1cc(Cl)c2sccc21 | false | CC1CC(C)C2CCCC12 | c1cc2sccc2[nH]1 | 172.64 | 44.9754 | 2.07 | 3 | 1 | 15 | 30.95 |
CC1OS(=O)(=O)C1(N)C#C | C#CC1(N)C(C)OS1(=O)=O | false | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCO1 | 161.182 | 35.2182 | -0.9769 | 4 | 1 | 17 | 69.39 |
CC1=NC=C(S1)C(=C)C#C | C#CC(=C)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CCC1=NC(=NS1)C(C)C | CCc1nc(C(C)C)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 156.254 | 43.376 | 2.2239 | 3 | 0 | 22 | 25.78 |
NC1=NC=C(S1)N1CCC1 | Nc1ncc(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1ncc(N2CCC2)s1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
CN(N)C=NC1=CC=CS1 | CN(N)C=Nc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.226 | 44.4214 | 1.2134 | 3 | 1 | 19 | 41.62 |
CCOC1=C(Cl)C(N)=CS1 | CCOc1scc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 44.9104 | 2.3824 | 3 | 1 | 18 | 35.25 |
NC1=CSC2=C1C(=O)OC2 | Nc1csc2c1C(=O)OC2 | false | CC1CCC2CCC(C)C12 | O=C1OCc2sccc21 | 155.178 | 37.8509 | 1.0007 | 4 | 1 | 15 | 52.32 |
CC(=O)C1=C(C)SN=C1C | CC(=O)c1c(C)nsc1C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 155.222 | 41.5925 | 1.96254 | 3 | 0 | 19 | 29.96 |
COC(C)C1=C(Cl)C=CN1 | COC(C)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 159.616 | 41.2267 | 2.3755 | 1 | 1 | 20 | 25.02 |
CC12OC1C=CNS2(=O)=O | CC12OC1C=CNS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NC=CC2OC21 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 58.7 |
CC1=NC2=C(C=CS2)C1=O | CC1=Nc2sccc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Nc2sccc21 | 151.19 | 41.4185 | 2.0368 | 3 | 0 | 15 | 29.43 |
O1C=C(N=N1)C1=CC=CS1 | c1csc(-c2conn2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2conn2)c1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CC=CC1=CC(Cl)=C(N)O1 | CC=Cc1cc(Cl)c(N)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 157.6 | 42.8384 | 2.5483 | 2 | 1 | 18 | 39.16 |
COCCC#CS(C)(=O)=O | COCCC#CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.21 | 39.1128 | 0.0284 | 3 | 0 | 20 | 43.37 |
|
ON1SC=C(CC=C)C1=O | C=CCc1csn(O)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.194 | 39.6645 | 0.8756 | 4 | 1 | 17 | 42.23 |
CNC1=C(C=CS1)C(N)=O | CNc1sccc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.21 | 42.3836 | 0.8887 | 3 | 2 | 18 | 55.12 |
CC(C)C1=NS(=O)(=O)C=C1 | CC(C)C1=NS(=O)(=O)C=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 159.21 | 40.3328 | 0.9405 | 2 | 0 | 19 | 46.5 |
COCCCNC(=S)NN | COCCCNC(=S)NN | true | CCCCCCC(C)CC | 163.246 | 44.4168 | -0.6393 | 3 | 3 | 23 | 59.31 |
|
CN=C1NS(=O)(=O)N2CC12 | CN=C1NS(=O)(=O)N2CC12 | true | CCC1CC(C)(C)C2CC12 | N=C1NS(=O)(=O)N2CC12 | 161.186 | 35.9085 | -1.4531 | 3 | 1 | 17 | 61.54 |
CN(C)C1=C(Cl)C=C(C)N1 | Cc1cc(Cl)c(N(C)C)[nH]1 | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 158.632 | 44.8667 | 2.04252 | 1 | 1 | 21 | 19.03 |
CC1CN=CN(O)S1(=O)=O | CC1CN=CN(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCN=CN1 | 164.186 | 35.3663 | -0.5622 | 4 | 1 | 18 | 69.97 |
C1CC1C#CC1=CN=CS1 | C(#CC1CC1)c1cncs1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CC1)c1cncs1 | 149.218 | 41.716 | 1.9046 | 2 | 0 | 17 | 12.89 |
CC1=C(NSC1=N)C1CC1 | Cc1c(C2CC2)[nH]sc1=N | false | CC1CCC(C2CC2)C1C | N=c1cc(C2CC2)[nH]s1 | 154.238 | 41.2364 | 1.74149 | 2 | 2 | 20 | 39.64 |
CC1COS(=O)(=O)C(=O)C1 | CC1COS(=O)(=O)C(=O)C1 | true | CC1CCC(C)(C)C(C)C1 | O=C1CCCOS1(=O)=O | 164.182 | 33.6598 | -0.1008 | 4 | 0 | 18 | 60.44 |
CC(=C)CCN(N)C(N)=S | C=C(C)CCN(N)C(N)=S | false | CC(C)CCC(C)C(C)C | 159.258 | 47.1098 | 0.3719 | 2 | 2 | 23 | 55.28 |
|
O=S(=O)(C#N)C1=CCCO1 | N#CS(=O)(=O)C1=CCCO1 | false | CCC(C)(C)C1CCCC1 | C1=COCC1 | 159.166 | 33.1848 | 0.14398 | 4 | 0 | 15 | 67.16 |
CC1=CN=C(S1)C(=O)C#N | Cc1cnc(C(=O)C#N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.178 | 36.7945 | 1.1578 | 4 | 0 | 14 | 53.75 |
COC(=CC)S(=O)(=O)C#N | CC=C(OC)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 |
|
CC1=C(ONC=O)SC=C1 | Cc1ccsc1ONC=O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 38.8837 | 1.09632 | 3 | 1 | 17 | 38.33 |
N=C1CN(CC=O)C(=S)N1 | N=C1CN(CC=O)C(=S)N1 | true | CCCC1CC(C)CC1C | N=C1CNC(=S)N1 | 157.198 | 41.0974 | -0.64733 | 3 | 2 | 17 | 56.19 |
CC1(CC1)N1C=C(Cl)C=N1 | CC1(n2cc(Cl)cn2)CC1 | false | CC1CCC(C2(C)CC2)C1 | c1cnn(C2CC2)c1 | 156.616 | 40.119 | 2.0455 | 2 | 0 | 19 | 17.82 |
S=C1NOCCC2CCN12 | S=C1NOCCC2CCN12 | true | CC1CCCCC2CCC12 | S=C1NOCCC2CCN12 | 158.226 | 41.4137 | 0.2705 | 2 | 1 | 20 | 24.5 |
CNC(CNC(N)=S)C#C | C#CC(CNC(N)=S)NC | false | CCC(CC)CCC(C)C | 157.242 | 46.4688 | -0.9592 | 2 | 3 | 21 | 50.08 |
|
O=S1(=O)CC=C(CO1)C#C | C#CC1=CCS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=CCO1 | 158.178 | 36.6548 | -0.094 | 3 | 0 | 16 | 43.37 |
CC1=C(CO)N=C(S1)C#C | C#Cc1nc(CO)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.206 | 40.7088 | 0.92512 | 3 | 1 | 17 | 33.12 |
NC1=CC(Cl)=C(Cl)C=C1O | Nc1cc(Cl)c(Cl)cc1O | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
CC1=CN(N)S(=O)(=O)NC1 | CC1=CN(N)S(=O)(=O)NC1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NC=CCN1 | 163.202 | 36.7059 | -1.0861 | 3 | 2 | 19 | 75.43 |
CC(OC1=NSC=N1)C#C | C#CC(C)Oc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.194 | 38.832 | 0.9386 | 4 | 0 | 16 | 35.01 |
NCCNC1=C(Cl)C=CN1 | NCCNc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 159.62 | 43.3468 | 1.0387 | 2 | 3 | 20 | 53.84 |
CC1=CC(=N)NC(=S)NC1 | CC1=CC(=N)NC(=S)NC1 | true | CC1CCC(C)CC(C)C1 | N=C1C=CCNC(=S)N1 | 155.226 | 45.2201 | 0.38767 | 2 | 3 | 19 | 47.91 |
O=C1NC2=C(NCCN2)S1 | O=c1[nH]c2c(s1)NCCN2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)NCCN2 | 157.198 | 41.9191 | 0.2738 | 4 | 3 | 17 | 56.92 |
CN1C=COCCNC1=S | CN1C=COCCNC1=S | true | CC1CCCCCCC1C | S=C1NC=COCCN1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CC1C(C)C2=NSC(=O)N12 | CC1c2nsc(=O)n2C1C | false | CC1CCC2C(C)C(C)C12 | O=c1snc2n1CC2 | 156.21 | 39.5 | 0.9829 | 4 | 0 | 18 | 34.89 |
CC1CCC2=C(N1)SN=N2 | CC1CCc2nnsc2N1 | false | CC1CCC2CCCC2C1 | C1CNc2snnc2C1 | 155.226 | 41.3147 | 1.2847 | 4 | 1 | 19 | 37.81 |
COCS(=O)(=O)C1(C)CC1 | COCS(=O)(=O)C1(C)CC1 | true | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
NCCC1=CN(O)C(=N)S1 | N=c1sc(CCN)cn1O | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 38.1066 | -0.23243 | 5 | 3 | 19 | 75.03 |
C=C1NC(=S)NC2COC12 | C=C1NC(=S)NC2COC12 | true | CC1CC(C)C2CCC2C1 | C=C1NC(=S)NC2COC12 | 156.21 | 41.5374 | -0.2548 | 2 | 2 | 18 | 33.29 |
CS(=O)(=O)N(N)CC1CC1 | CS(=O)(=O)N(N)CC1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 164.23 | 38.4612 | -0.4683 | 3 | 1 | 22 | 63.4 |
CN(C1CC1)S(=O)(=O)C#N | CN(C1CC1)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 160.198 | 35.3178 | -0.10852 | 3 | 0 | 18 | 61.17 |
NC1CCC(=C)NS1(=O)=O | C=C1CCC(N)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CCCS(=O)(=O)N1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
CC1=CC=NC(=O)S1(=O)=O | CC1=CC=NC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=C1N=CC=CS1(=O)=O | 159.166 | 36.5648 | 0.5094 | 3 | 0 | 15 | 63.57 |
CC(C)N=C1NC=C(N)S1 | CC(C)N=c1[nH]cc(N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 43.7811 | 0.9675 | 3 | 2 | 21 | 54.17 |
CC12CN(C1)C1=C2C=CS1 | CC12CN(C1)c1sccc12 | false | CC12CC(C1)C1CCCC12 | c1cc2c(s1)N1CC2C1 | 151.234 | 43.884 | 1.8394 | 2 | 0 | 19 | 3.24 |
OC1=CSN=C1C(=O)C#C | C#CC(=O)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.162 | 36.9423 | 0.6646 | 4 | 1 | 13 | 50.19 |
CN(O)S(=O)(=O)C1CC1N | CN(O)S(=O)(=O)C1CC1N | true | CC1CC1C(C)(C)C(C)C | C1CC1 | 166.202 | 34.8497 | -1.2632 | 4 | 2 | 20 | 83.63 |
CCN1CCN(C=N)C1=S | CCN1CCN(C=N)C1=S | true | CCC1CCC(CC)C1C | S=C1NCCN1 | 157.242 | 45.3347 | 0.51587 | 2 | 1 | 21 | 30.33 |
CC(CCS(C)(=O)=O)C=C | C=CC(C)CCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.254 | 43.6888 | 1.2432 | 2 | 0 | 24 | 34.14 |
|
CCC1=CC(Cl)=C(CO)S1 | CCc1cc(Cl)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 176.668 | 44.6298 | 2.4562 | 2 | 1 | 19 | 20.23 |
NC1=CS(=O)(=O)CC1CO | NC1=CS(=O)(=O)CC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 163.198 | 36.633 | -1.1766 | 4 | 2 | 19 | 80.39 |
O=CC1=NC=C2SC=NN12 | O=Cc1ncc2scnn12 | false | CCC1CCC2CCCC12 | c1nn2cncc2s1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CN1CC1C1=COC=C1Cl | CN1CC1c1cocc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CN2)co1 | 157.6 | 39.089 | 1.9195 | 2 | 0 | 18 | 16.15 |
N=C1COC=CNC(=S)N1 | N=C1COC=CNC(=S)N1 | true | CC1CCCCCC(C)C1 | N=C1COC=CNC(=S)N1 | 157.198 | 41.6881 | -0.07083 | 3 | 3 | 17 | 57.14 |
CCN1C(=O)C2=CSN=C12 | CCN1C(=O)c2csnc21 | false | CCC1C(C)C2CCCC12 | O=C1Nc2nscc21 | 154.194 | 39.4645 | 1.1232 | 3 | 0 | 16 | 33.2 |
C=CCCOS(=O)(=O)C=C | C=CCCOS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
O=C1OC2CCS(=O)(=O)C12 | O=C1OC2CCS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1OC2CCS(=O)(=O)C12 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CC(ON=C)C1=CC=NS1 | C=NOC(C)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 41.163 | 1.8363 | 4 | 0 | 18 | 34.48 |
CC1(C)CCNNS1(=O)=O | CC1(C)CCNNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCNN1 | 164.23 | 38.7542 | -0.4073 | 3 | 2 | 22 | 58.2 |
CCN(C)S(=O)(=O)NC=O | CCN(C)S(=O)(=O)NC=O | true | CCCC(C)(C)C(C)CC | 166.202 | 36.4235 | -1.0711 | 3 | 1 | 20 | 66.48 |
|
O=C1CCC2CNC(=S)N12 | O=C1CCC2CNC(=S)N12 | true | CC1CCC2CCC(C)C12 | O=C1CCC2CNC(=S)N12 | 156.21 | 40.4687 | -0.1345 | 2 | 1 | 18 | 32.34 |
CC1C=CC2=C1NSC2=N | CC1C=Cc2c1[nH]sc2=N | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2c1C=CC2 | 152.222 | 41.9734 | 1.68597 | 2 | 2 | 18 | 39.64 |
CC1=C(Cl)C(Cl)=C2CCN12 | Cc1c(Cl)c(Cl)c2n1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 176.046 | 42.893 | 2.65942 | 1 | 0 | 17 | 4.93 |
CCC1CCC2=C1SN=N2 | CCC1CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 154.238 | 41.262 | 1.9779 | 3 | 0 | 20 | 25.78 |
CC1N=CNC=CS1(=O)=O | CC1N=CNC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CNC=NC1 | 160.198 | 39.1495 | -0.1501 | 4 | 1 | 18 | 58.53 |
CN(C)C1=C(SN=N1)C=O | CN(C)c1nnsc1C=O | false | CCC1CCCC1C(C)C | c1csnn1 | 157.198 | 39.6235 | 0.4166 | 5 | 0 | 17 | 46.09 |
CCC1=CCCCS1(=O)=O | CCC1=CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 160.238 | 41.3948 | 1.4889 | 2 | 0 | 22 | 34.14 |
C=C1C(=O)NC2=C1C=CS2 | C=C1C(=O)Nc2sccc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Nc2sccc21 | 151.19 | 41.9827 | 1.7134 | 2 | 1 | 15 | 29.1 |
CC1CN1C1=NSN=C1C | Cc1nsnc1N1CC1C | false | CC1CCCC1C1CC1C | c1nsnc1N1CC1 | 155.226 | 41.454 | 1.05502 | 4 | 0 | 19 | 28.79 |
CCN(NC)S(=O)(=O)C=C | C=CS(=O)(=O)N(CC)NC | false | CCC(CC)C(C)(C)CC | 164.23 | 40.5565 | -0.084 | 3 | 1 | 22 | 49.41 |
|
CCN1CC=NNS1(=O)=O | CCN1CC=NNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCC=NN1 | 163.202 | 37.7945 | -0.8579 | 3 | 1 | 19 | 61.77 |
NC(=N)CS(=O)(=O)CCO | N=C(N)CS(=O)(=O)CCO | false | CCCC(C)(C)CC(C)C | 166.202 | 37.6537 | -1.67053 | 4 | 3 | 20 | 104.24 |
|
CC1(C)CN(N)S(=O)(=O)C1 | CC1(C)CN(N)S(=O)(=O)C1 | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.4612 | -0.4683 | 3 | 1 | 22 | 63.4 |
CC(C)(CN)C1=NC=CS1 | CC(C)(CN)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 156.254 | 44.1944 | 1.3794 | 3 | 1 | 22 | 38.91 |
OC1C=CC2CN2S1(=O)=O | O=S1(=O)C(O)C=CC2CN21 | false | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2CN21 | 161.182 | 34.5606 | -1.1114 | 3 | 1 | 17 | 57.38 |
CS(=O)(=O)OCC(=C)C=C | C=CC(=C)COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 |
|
CN1CCC(NC1=S)C=O | CN1CCC(C=O)NC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCCCN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
CC1=C(N)SC=C1CCN | Cc1c(CCN)csc1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.254 | 46.2268 | 1.13992 | 3 | 2 | 22 | 52.04 |
NCC1CCC2=C1N=CS2 | NCC1CCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 154.238 | 42.2304 | 1.1316 | 3 | 1 | 20 | 38.91 |
CC=C(C)C1=CSC=C1Cl | CC=C(C)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 172.68 | 48.654 | 3.8247 | 1 | 0 | 19 | 0 |
CN1C(=O)SC2=C1NC=N2 | Cn1c(=O)sc2nc[nH]c21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2[nH]cnc2s1 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CC(C)N(C=N)S(N)(=O)=O | CC(C)N(C=N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.218 | 38.8659 | -0.49263 | 3 | 2 | 21 | 87.25 |
|
CC1=CC(=CS1)C#CC=O | Cc1cc(C#CC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.202 | 41.998 | 1.60692 | 2 | 0 | 16 | 17.07 |
CC(C)C1=CC(=O)SN1O | CC(C)c1cc(=O)sn1O | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 159.21 | 39.8525 | 1.2705 | 4 | 1 | 19 | 42.23 |
CCNC1=NC=C(CC)S1 | CCNc1ncc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
CN1CC(=C)N(C=N)C1=S | C=C1CN(C)C(=S)N1C=N | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 155.226 | 44.9907 | 0.63947 | 2 | 1 | 19 | 30.33 |
NC(=N)CC1=CSC(=O)N1 | N=C(N)Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 40.5578 | -0.08513 | 3 | 3 | 17 | 82.73 |
CC=CC1=CSN(O)C1=N | CC=Cc1csn(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 156.21 | 40.0562 | 1.29947 | 4 | 2 | 18 | 49.01 |
CCC1=CC2=C(CNC2)S1 | CCc1cc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 153.25 | 44.2407 | 1.9137 | 2 | 1 | 21 | 12.03 |
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