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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C(=N)NC2=C1SC=C2 | N=C1Nc2ccsc2C1O | false | CC1CC2CCCC2C1C | N=C1Cc2sccc2N1 | 154.194 | 40.6282 | 1.18427 | 3 | 3 | 16 | 56.11 |
O=CCOCC1=CSC=C1 | O=CCOCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.206 | 40.039 | 1.4636 | 3 | 0 | 18 | 26.3 |
ON=CNC1=CC(Cl)=CN1 | ON=CNc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 159.576 | 39.7039 | 1.4975 | 2 | 3 | 16 | 60.41 |
C=C1CS(=O)(=O)NCC=C1 | C=C1C=CCNS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | C=C1C=CCNS(=O)(=O)C1 | 159.21 | 40.0695 | 0.0318 | 2 | 1 | 19 | 46.17 |
C1OC1C#CC1=CN=CS1 | C(#CC1CO1)c1cncs1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CO1)c1cncs1 | 151.19 | 38.732 | 0.8934 | 3 | 0 | 15 | 25.42 |
NC1=C(N)N(C=C)C(=O)S1 | C=Cn1c(N)c(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.198 | 43.7908 | 0.1747 | 5 | 2 | 17 | 74.04 |
NCC12CC1S(=O)(=O)NN2 | NCC12CC1S(=O)(=O)NN2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)NNC2CC21 | 163.202 | 35.3816 | -2.1062 | 4 | 3 | 19 | 84.22 |
O=CS(=O)(=O)C1=CC=CO1 | O=CS(=O)(=O)c1ccco1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 160.15 | 32.6443 | 0.2435 | 4 | 0 | 14 | 64.35 |
OC1=CN=C(S1)C=NN=C | C=NN=Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.182 | 40.9218 | 0.8832 | 5 | 1 | 15 | 57.84 |
COC1=CC2=C(SC=N2)S1 | COc1cc2ncsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
CN(C(=C)CO)C(=S)NN | C=C(CO)N(C)C(=S)NN | false | CCC(C)C(C)C(C)CC | 161.23 | 43.9099 | -0.8276 | 3 | 3 | 21 | 61.52 |
|
OS(=O)(=O)C(C=C)C1CC1 | C=CC(C1CC1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CC1 | 162.21 | 38.2576 | 0.8388 | 2 | 1 | 20 | 54.37 |
O=S1(=O)COC11CCCC1 | O=S1(=O)COC12CCCC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)COC12CCCC2 | 162.21 | 36.0708 | 0.6592 | 3 | 0 | 20 | 43.37 |
NCCCC1=COC(=O)S1 | NCCCc1coc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 159.21 | 40.2304 | 0.5926 | 4 | 1 | 19 | 56.23 |
CC1CS(=O)(=O)OCCO1 | CC1CS(=O)(=O)OCCO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCOCCO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
NC=C(CNC(N)=S)C=O | NC=C(C=O)CNC(N)=S | false | CCC(CC)CCC(C)C | 159.214 | 43.1225 | -1.1389 | 3 | 3 | 19 | 81.14 |
|
O=CCCC1CS(=O)(=O)O1 | O=CCCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
COS(=O)(=O)C(C)CC#N | COS(=O)(=O)C(C)CC#N | true | CCCC(C)C(C)(C)CC | 163.198 | 35.6208 | 0.26478 | 4 | 0 | 19 | 67.16 |
|
CC1CNC(=S)N(N1)C=O | CC1CNC(=S)N(C=O)N1 | false | CCC1CC(C)CCC1C | S=C1NCCNN1 | 159.214 | 41.1014 | -0.774 | 3 | 2 | 19 | 44.37 |
CC(=O)COC1=CSN=C1 | CC(=O)COc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
O=C(C1CO1)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)C1CO1 | false | CCC(C)(C)C(C)C1CC1 | C1CO1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 63.74 |
NCC1=C(OC=C1Cl)C=C | C=Cc1occ(Cl)c1CN | false | CCC1CCC(C)C1CC | c1ccoc1 | 157.6 | 41.7004 | 2.0347 | 2 | 1 | 18 | 39.16 |
OC1=CC(NNC=N)=CS1 | N=CNNc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.5259 | 0.97727 | 4 | 4 | 17 | 68.14 |
CC1CCC1(N)S(O)(=O)=O | CC1CCC1(N)S(=O)(=O)O | false | CC1CCC1(C)C(C)(C)C | C1CCC1 | 165.214 | 36.865 | -0.0409 | 3 | 2 | 21 | 80.39 |
CC1=CSC(CON=C)=N1 | C=NOCc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
CCN(C)C1=CC=C(O)S1 | CCN(C)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 44.9278 | 1.9098 | 3 | 1 | 21 | 23.47 |
N#CC1=CC2=C(O1)SC=C2 | N#Cc1cc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2o1 | 149.174 | 38.806 | 2.36598 | 3 | 0 | 13 | 36.93 |
CS(=O)(=O)C12CC1C=NN2 | CS(=O)(=O)C12CC1C=NN2 | true | CC(C)(C)C12CCCC1C2 | C1=NNC2CC12 | 160.198 | 37.3095 | -0.6638 | 4 | 1 | 18 | 58.53 |
CC(=C)C1=C(SN=N1)C#C | C#Cc1snnc1C(=C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 150.206 | 42.552 | 1.5525 | 3 | 0 | 16 | 25.78 |
NC1=NSN=C1C1CC1O | Nc1nsnc1C1CC1O | false | CC1CCCC1C1CC1C | c1nsnc1C1CC1 | 157.198 | 37.6862 | -0.0315 | 5 | 2 | 17 | 72.03 |
CS(=O)(=O)NOC1CCC1 | CS(=O)(=O)NOC1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CCC1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CC1=CS(=O)(=O)N(C1)N=C | C=NN1CC(C)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
C#CC1=CC2=C(NN=N2)S1 | C#Cc1cc2nn[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2nn[nH]c2s1 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
C=CC1=NN=C2C=CSN12 | C=Cc1nnc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2nncn2s1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
O=S1(=O)CC2COCOC12 | O=S1(=O)CC2COCOC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2COCOC21 | 164.182 | 32.9688 | -0.6386 | 4 | 0 | 18 | 52.6 |
CC1NS(=O)(=O)C2OC12C | CC1NS(=O)(=O)C2OC12C | true | CC1CC(C)(C)C2CC12C | O=S1(=O)NCC2OC21 | 163.198 | 34.7955 | -0.5771 | 3 | 1 | 19 | 58.7 |
CC1=C(CCO)SNC1=O | Cc1c(CCO)s[nH]c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.4665 | 0.27962 | 3 | 2 | 19 | 53.09 |
NN1SC2=C(CC=C2)C1=N | N=c1c2c(sn1N)C=CC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1CC=C2 | 153.21 | 41.0521 | 0.31217 | 4 | 2 | 17 | 54.8 |
C=C1CN2C(=S)NCC2=C1 | C=C1C=C2CNC(=S)N2C1 | false | CC1CC2CCC(C)C2C1 | C=C1C=C2CNC(=S)N2C1 | 152.222 | 44.5297 | 0.6302 | 1 | 1 | 18 | 15.27 |
CCNS(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 163.202 | 40.6375 | -0.4304 | 4 | 1 | 19 | 70.89 |
|
NN1C=CC(CO)S1(=O)=O | NN1C=CC(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 164.186 | 34.96 | -1.6199 | 4 | 2 | 18 | 83.63 |
O=S1(=O)C=CC2CCC=C12 | O=S1(=O)C=CC2CCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2CCC=C21 | 156.206 | 38.8668 | 1.2224 | 2 | 0 | 18 | 34.14 |
CC(O)S(=O)(=O)C(=C)C=O | C=C(C=O)S(=O)(=O)C(C)O | false | CCC(C)C(C)(C)C(C)C | 164.182 | 35.8046 | -0.5479 | 4 | 1 | 18 | 71.44 |
|
CC1CC1OC1=CN=NS1 | CC1CC1Oc1cnns1 | false | CC1CC1CC1CCCC1 | c1nnsc1OC1CC1 | 156.21 | 38.106 | 1.3253 | 4 | 0 | 18 | 35.01 |
CC1CNN2SC(=O)C=C12 | CC1CNn2sc(=O)cc21 | false | CC1CC2CCC(C)C2C1 | O=c1cc2n(s1)NCC2 | 156.21 | 41.2217 | 0.5704 | 4 | 1 | 18 | 34.03 |
COCC1=NC(C=C)=CS1 | C=Cc1csc(COC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.918 | 1.9325 | 3 | 0 | 19 | 22.12 |
CNNS(=O)(=O)CC#CC | CC#CCS(=O)(=O)NNC | false | CCCCC(C)(C)CCC | 162.214 | 39.4322 | -0.9365 | 3 | 2 | 20 | 58.2 |
|
S=C1NC=NC=C(N1)C#C | C#CC1=CN=CNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=CN=CN1 | 151.194 | 44.2774 | -0.033 | 2 | 2 | 15 | 36.42 |
CN1C=NNC=CS1(=O)=O | CN1C=NNC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CNN=CN1 | 161.186 | 37.4505 | -0.7343 | 4 | 1 | 17 | 61.77 |
CC1(C)CC1S(=O)(=O)C=C | C=CS(=O)(=O)C1CC1(C)C | false | CCC(C)(C)C1CC1(C)C | C1CC1 | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
CCC#CC1=C(C)SN=N1 | CCC#Cc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 152.222 | 41.815 | 1.60802 | 3 | 0 | 18 | 25.78 |
CCCN1NC(=N)SC1=O | CCCn1[nH]c(=N)sc1=O | false | CCCC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 159.214 | 39.0754 | 0.12737 | 4 | 2 | 19 | 61.64 |
CCC1=NSC(C=C)=C1Cl | C=Cc1snc(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 173.668 | 46.593 | 3.0019 | 2 | 0 | 18 | 12.89 |
CN1C(=N)CN(C=C)C1=S | C=CN1CC(=N)N(C)C1=S | false | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 155.226 | 44.9907 | 0.63947 | 2 | 1 | 19 | 30.33 |
O=S1(=O)CCC=C1C1CN1 | O=S1(=O)CCC=C1C1CN1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CCC=C1C1CN1 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 56.08 |
CC(C)ON1CCNC1=S | CC(C)ON1CCNC1=S | true | CC(C)CC1CCCC1C | S=C1NCCN1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
CC(N)C1=NSC=C1CN | CC(N)c1nscc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.242 | 42.6078 | 0.6215 | 4 | 2 | 21 | 64.93 |
O=S1(=O)C2OC2CC11CN1 | O=S1(=O)C2OC2CC12CN2 | false | CC1(C)C2CC2CC12CC2 | O=S1(=O)C2OC2CC12CN2 | 161.182 | 32.9315 | -1.1707 | 4 | 1 | 17 | 68.61 |
O=S1(=O)NC2CC3NC3C12 | O=S1(=O)NC2CC3NC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)NC2CC3NC3C21 | 160.198 | 34.9602 | -1.5993 | 3 | 2 | 18 | 68.11 |
OC12CC1CC(=C)S2(=O)=O | C=C1CC2CC2(O)S1(=O)=O | false | CC1CC2CC2(C)C1(C)C | C=C1CC2CC2S1(=O)=O | 160.194 | 35.7336 | 0.0271 | 3 | 1 | 18 | 54.37 |
O=S1(=O)OC=CC2CC2O1 | O=S1(=O)OC=CC2CC2O1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)OC=CC2CC2O1 | 162.166 | 32.1248 | 0.1802 | 4 | 0 | 16 | 52.6 |
CCC=CC1=CSC(C)=C1 | CCC=Cc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
CC1=CCC2=C(O1)SN=C2 | CC1=CCc2cnsc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2sncc2C1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
NC1C2CC2C2=C1C=NS2 | NC1c2cnsc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CC1CC21 | 152.222 | 39.8904 | 1.26 | 3 | 1 | 18 | 38.91 |
OC1=C2CCNN2C=C1Cl | Oc1c(Cl)cn2c1CCN2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)NCC2 | 158.588 | 39.0385 | 0.9467 | 3 | 2 | 17 | 37.19 |
CC(C=O)C=CS(C)(=O)=O | CC(C=O)C=CS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 162.21 | 39.2118 | 0.3797 | 3 | 0 | 20 | 51.21 |
|
CC1=C(O)SC2=C1N=CS2 | Cc1c(O)sc2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsc2s1 | 171.246 | 43.8988 | 2.37182 | 4 | 1 | 15 | 33.12 |
CC1CCCS(=O)(=O)C1O | CC1CCCS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
CC1=C(Cl)C(O)=C(N1)C#N | Cc1[nH]c(C#N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.572 | 36.9195 | 1.5538 | 2 | 2 | 15 | 59.81 |
NC1CC2CC1S(=O)(=O)N2 | NC1CC2CC1S(=O)(=O)N2 | true | CC1CC2CC1C(C)(C)C2 | O=S1(=O)NC2CCC1C2 | 162.214 | 36.8409 | -1.2223 | 3 | 2 | 20 | 72.19 |
CC(C)C1=CN=C(CO)S1 | CC(C)c1cnc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
CC1=NN2SC=C(Cl)C2=C1 | Cc1cc2c(Cl)csn2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2n1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
NCC1CNC2=NSC=C12 | NCC1CNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCN2 | 155.226 | 42.3991 | 0.6109 | 4 | 2 | 19 | 50.94 |
CC1=CC(O)=C(S1)C1CO1 | Cc1cc(O)c(C2CO2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CO2)c1 | 156.206 | 39.4138 | 1.83342 | 3 | 1 | 18 | 32.76 |
CC(C)C1=CC=CC(Cl)=C1 | CC(C)c1cccc(Cl)c1 | false | CC1CCCC(C(C)C)C1 | c1ccccc1 | 154.64 | 45.541 | 3.4634 | 0 | 0 | 21 | 0 |
CC1=CS(=O)(=O)C(O)C1=O | CC1=CS(=O)(=O)C(O)C1=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)C1 | 162.166 | 33.6906 | -0.7939 | 4 | 1 | 16 | 71.44 |
CN(C)C(=S)NN=CCO | CN(C)C(=S)NN=CCO | true | CCCCCC(C)C(C)C | 161.23 | 44.9985 | -0.5994 | 3 | 2 | 21 | 47.86 |
|
CC=COC1=CC(O)=CS1 | CC=COc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.206 | 41.4258 | 2.3661 | 3 | 1 | 18 | 29.46 |
CC1CN1C1=NOC=C1Cl | CC1CN1c1nocc1Cl | false | CC1CCCC1C1CC1C | c1cc(N2CC2)no1 | 158.588 | 38.321 | 1.5365 | 3 | 0 | 17 | 29.04 |
ONC1=CC=C(Cl)C(O)=C1 | ONc1ccc(Cl)c(O)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 159.572 | 38.526 | 1.8467 | 3 | 3 | 16 | 52.49 |
CC(N)(C=C)S(=O)(=O)NO | C=CC(C)(N)S(=O)(=O)NO | false | CCC(C)(C)C(C)(C)CC | 166.202 | 36.6314 | -0.8441 | 4 | 3 | 20 | 92.42 |
|
NNC1=NSC=C1C1CO1 | NNc1nscc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CO1 | 157.198 | 38.6171 | 0.5 | 5 | 2 | 17 | 63.47 |
CC(N)CC1=CSC(O)=C1 | CC(N)Cc1csc(O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.238 | 43.3372 | 1.3434 | 3 | 2 | 21 | 46.25 |
O=S1(=O)CCC1CC1CO1 | O=S1(=O)CCC1CC1CO1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)CCC1CC1CO1 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 46.67 |
CC(=N)N1C=C(Cl)C(Cl)=C1 | CC(=N)n1cc(Cl)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 177.034 | 43.2507 | 2.64017 | 2 | 1 | 16 | 28.78 |
ONC(=S)NC1=NC=CC1 | ONC(=S)NC1=NC=CC1 | true | CCC(C)CC1CCCC1 | C1=CN=CC1 | 157.198 | 41.8479 | 0.1556 | 3 | 3 | 17 | 56.65 |
CCN1CCC2=CSN=C12 | CCN1CCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCN2 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 16.13 |
CCN1C=C(O)C(Cl)=C1C | CCn1cc(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.5178 | 2.17542 | 2 | 1 | 20 | 25.16 |
CC1=CC(C)=C(NC=N)S1 | Cc1cc(C)c(NC=N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.238 | 46.1994 | 2.38391 | 2 | 2 | 20 | 35.88 |
CC12CC1C=CS(=O)(=O)O2 | CC12CC1C=CS(=O)(=O)O2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)C=CC2CC2O1 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
C1NN=CC1C1=NSC=C1 | C1=NNCC1c1ccsn1 | false | C1CCC(C2CCCC2)C1 | C1=NNCC1c1ccsn1 | 153.21 | 41.3497 | 0.8157 | 4 | 1 | 17 | 37.28 |
CC(N)C1=CC=C(S1)C=C | C=Cc1ccc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.25 | 47.0124 | 2.4108 | 2 | 1 | 21 | 26.02 |
N=C1NC2=C(S1)C1CC1C2 | N=c1[nH]c2c(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | N=c1[nH]c2c(s1)C1CC1C2 | 152.222 | 39.0764 | 1.21527 | 2 | 2 | 18 | 39.64 |
CC12CCN1S(=O)(=O)NC2 | CC12CCN1S(=O)(=O)NC2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)NCC2CCN21 | 162.214 | 36.6505 | -0.7012 | 2 | 1 | 20 | 49.41 |
CC(=NN)C1=C(N)C=CS1 | CC(=NN)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.226 | 45.1298 | 1.013 | 4 | 2 | 19 | 64.4 |
CC1(O)COC2=C1SC=N2 | CC1(O)COc2ncsc21 | false | CC1(C)CCC2CCCC21 | c1nc2c(s1)CCO2 | 157.194 | 37.1798 | 0.743 | 4 | 1 | 17 | 42.35 |
NCS(=O)(=O)NC=NC=C | C=CN=CNS(=O)(=O)CN | false | CCCCCC(C)(C)CC | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 |
|
CC1C=CC2NC1S2(=O)=O | CC1C=CC2NC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1N2 | 159.21 | 37.9355 | -0.1375 | 3 | 1 | 19 | 46.17 |
N#CC1=C2CNCC2=NS1 | N#Cc1snc2c1CNC2 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 151.194 | 37.3727 | 0.61798 | 4 | 1 | 15 | 48.71 |
CC1=CN=CC(=O)C(Cl)=C1 | Cc1cncc(=O)c(Cl)c1 | false | CC1CCCC(C)C(C)C1 | O=c1ccccnc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
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