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(C)C=NC1=CC=NS1 | CN(C)C=Nc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.226 | 43.953 | 1.3645 | 3 | 0 | 19 | 28.49 |
O=S1(=O)C=NC2=C1N=CN2 | O=S1(=O)C=Nc2[nH]cnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2[nH]cnc21 | 157.154 | 33.9255 | -0.1432 | 4 | 1 | 13 | 75.18 |
CC1=C(O)C(C=C)=C(O)S1 | C=Cc1c(O)sc(C)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.206 | 42.4766 | 2.11072 | 3 | 2 | 18 | 40.46 |
NS(=O)(=O)CNC1CCC1 | NS(=O)(=O)CNC1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CCC1 | 164.23 | 38.7489 | -0.6255 | 3 | 2 | 22 | 72.19 |
O=C1CC2(CO2)CS1(=O)=O | O=C1CC2(CO2)CS1(=O)=O | true | CC1CC2(CC2)CC1(C)C | O=C1CC2(CO2)CS1(=O)=O | 162.166 | 32.0938 | -0.8995 | 4 | 0 | 16 | 63.74 |
CC1=NNC(=S)N(O)CC1 | CC1=NNC(=S)N(O)CC1 | true | CC1CCC(C)C(C)CC1 | S=C1NCCC=NN1 | 159.214 | 41.9522 | 0.3317 | 3 | 2 | 19 | 47.86 |
ClC1=CN=NC2=C1OC=N2 | Clc1cnnc2ncoc12 | false | CC1CCCC2CCCC12 | c1cc2ocnc2nn1 | 155.544 | 34.609 | 1.2712 | 4 | 0 | 12 | 51.81 |
COC1=C(C)SC(N)=C1O | COc1c(C)sc(N)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 41.6852 | 1.35292 | 4 | 2 | 19 | 55.48 |
CC=CC1=NSC(CN)=N1 | CC=Cc1nsc(CN)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 155.226 | 42.5084 | 1.0299 | 4 | 1 | 19 | 51.8 |
CCC=COS(=O)(=O)C=C | C=CS(=O)(=O)OC=CCC | false | CCCCCC(C)(C)CC | 162.21 | 39.6328 | 1.4 | 3 | 0 | 20 | 43.37 |
|
CNC(C)(C=C)S(C)(=O)=O | C=CC(C)(NC)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 |
|
O=S1(=O)C2CC=CC1CN2 | O=S1(=O)C2C=CCC1NC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CCC1NC2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CC1=CC=C(Cl)C(O)=C1N | Cc1ccc(Cl)c(O)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
NC(=S)N1C2CCC1C2O | NC(=S)N1C2CCC1C2O | true | CC(C)C1C2CCC1C2C | C1CC2CC1N2 | 158.226 | 41.4412 | -0.5625 | 2 | 2 | 20 | 49.49 |
CC1C2N=CN(C12)C(N)=S | CC1C2N=CN(C(N)=S)C12 | false | CC(C)C1CCC2C(C)C12 | C1=NC2CC2N1 | 155.226 | 43.8564 | -0.0392 | 2 | 1 | 19 | 41.62 |
CC(C#C)C1=CC(C)=CS1 | C#CC(C)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 150.246 | 46.304 | 2.79322 | 1 | 0 | 20 | 0 |
CN1CC(CCO)S1(=O)=O | CN1CC(CCO)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CCN(C=O)C1=CN=CS1 | CCN(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 156.21 | 41.198 | 1.1258 | 3 | 0 | 18 | 33.2 |
CC(C)N=C1SNC=C1Cl | CC(C)N=c1s[nH]cc1Cl | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 176.672 | 44.3787 | 2.0387 | 2 | 1 | 19 | 28.15 |
NS(=O)(=O)NCCCC=C | C=CCCCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 164.23 | 40.5409 | -0.2543 | 2 | 2 | 22 | 72.19 |
|
CNCC=CNS(N)(=O)=O | CNCC=CNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 39.3096 | -1.4874 | 3 | 3 | 21 | 84.22 |
|
ClC1=CNC2=C1COCC2 | Clc1c[nH]c2c1COCC2 | false | CC1CCC2CCCCC12 | c1cc2c([nH]1)CCOC2 | 157.6 | 39.1627 | 1.7408 | 1 | 1 | 18 | 25.02 |
CC1=C(CO)SC(CO)=C1 | Cc1cc(CO)sc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 40.9016 | 1.04112 | 3 | 2 | 20 | 40.46 |
CCCC1=CC=C(CO)S1 | CCCc1ccc(CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.25 | 44.2368 | 2.1929 | 2 | 1 | 22 | 20.23 |
NS(=O)(=O)C1(CC1)NN=C | C=NNC1(S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 163.202 | 37.7569 | -1.0298 | 4 | 2 | 19 | 84.55 |
NCCCC1=CC(N)=NS1 | NCCCc1cc(N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.242 | 43.9018 | 0.6166 | 4 | 2 | 21 | 64.93 |
CNC(=S)N1C=C(Cl)C=N1 | CNC(=S)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 175.644 | 44.2927 | 0.8889 | 3 | 1 | 16 | 29.85 |
ClC1=COC=C(C#C)C1=O | C#Cc1cocc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1ccocc1 | 154.552 | 37.923 | 1.2745 | 2 | 0 | 13 | 30.21 |
OCCC1CC2=NSN=C12 | OCCC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 156.21 | 38.0568 | 0.5602 | 4 | 1 | 18 | 46.01 |
CC(C)(C)N1SC=NC1=N | CC(C)(C)n1scnc1=N | false | CC1CCCC1C(C)(C)C | N=c1ncs[nH]1 | 157.242 | 40.9547 | 1.17907 | 4 | 1 | 21 | 41.67 |
C=C1CCS(=O)(=O)ON=C1 | C=C1C=NOS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=NOS(=O)(=O)CC1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CCOCC1=CC(C)=NS1 | CCOCc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.238 | 42.181 | 1.98802 | 3 | 0 | 21 | 22.12 |
ClC1=C2NC=CN2NC1=O | O=c1[nH]n2cc[nH]c2c1Cl | false | CC1CC2CCCC2C1C | O=c1cc2[nH]ccn2[nH]1 | 157.56 | 37.3784 | 0.6091 | 2 | 2 | 14 | 53.06 |
CC=CCC1=NC(=O)NS1 | CC=CCc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
CC=CCOC1=CN=CS1 | CC=CCOc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.423 | 2.098 | 3 | 0 | 19 | 22.12 |
CCS(=O)(=O)C=CCC#N | CCS(=O)(=O)C=CCC#N | true | CCCCCC(C)(C)CC | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 |
|
CC(=C)CC1=C(O)SN=N1 | C=C(C)Cc1nnsc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 156.21 | 40.0918 | 1.3623 | 4 | 1 | 18 | 46.01 |
CC=CCN(C=N)C(N)=S | CC=CCN(C=N)C(N)=S | true | CCCCC(CC)C(C)C | 157.242 | 47.0891 | 0.71517 | 2 | 2 | 21 | 53.11 |
|
CNC(=S)N(C)C=C(C)C | CNC(=S)N(C)C=C(C)C | true | CCC(C)C(C)CC(C)C | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 |
|
COC1=CSC(=C1)C1CN1 | COc1csc(C2CN2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 155.222 | 41.6147 | 1.401 | 3 | 1 | 19 | 31.17 |
CC1=CSC(NC(N)=O)=N1 | Cc1csc(NC(N)=O)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.198 | 40.0571 | 0.94212 | 3 | 2 | 17 | 68.01 |
CCS(=O)(=O)CNCC=O | CCS(=O)(=O)CNCC=O | true | CCCCCC(C)(C)CC | 165.214 | 38.3945 | -0.8329 | 4 | 1 | 21 | 63.24 |
|
NC1=CC2=C(CCC=C2)S1 | Nc1cc2c(s1)CCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2ccsc2CC1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
C=CCC1CCOS1(=O)=O | C=CCC1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
C=C1C2CS(=O)(=O)C1C=C2 | C=C1C2C=CC1S(=O)(=O)C2 | false | CC1C2CCC1C(C)(C)C2 | C=C1C2C=CC1S(=O)(=O)C2 | 156.206 | 39.3448 | 0.5256 | 2 | 0 | 18 | 34.14 |
CC1C2CN2CCS1(=O)=O | CC1C2CN2CCS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CCN2CC2C1 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.15 |
COC=C1CNC(=S)N1N | COC=C1CNC(=S)N1N | true | CCCC1CCC(C)C1C | C=C1CNC(=S)N1 | 159.214 | 41.7191 | -0.462 | 3 | 2 | 19 | 50.52 |
CCCC1=CC=CC(Cl)=C1 | CCCc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 154.64 | 45.447 | 3.2925 | 0 | 0 | 21 | 0 |
OC1C2NC(=S)NC12C=C | C=CC12NC(=S)NC1C2O | false | CCC12CC(C)CC1C2C | S=C1NC2CC2N1 | 156.21 | 41.5922 | -0.868 | 2 | 3 | 18 | 44.29 |
OC1=C(Cl)C2=CC=C1OC2 | Oc1c2ccc(c1Cl)CO2 | false | CC1C2CCC(CC2)C1C | c1cc2ccc1CO2 | 156.568 | 37.4488 | 1.938 | 2 | 1 | 15 | 29.46 |
NCCC1=C(Cl)C(N)=NS1 | NCCc1snc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 177.66 | 44.2948 | 0.8799 | 4 | 2 | 18 | 64.93 |
O=C1NSC2=C1C=CCC2 | O=c1[nH]sc2c1C=CCC2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1C=CCC2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
CN=C(C)NS(=O)(=O)CO | CN=C(C)NS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 166.202 | 38.1743 | -1.0962 | 4 | 2 | 20 | 78.76 |
|
ONC(=S)NC(=N)C1CC1 | N=C(NC(=S)NO)C1CC1 | false | CCC(C)CC(C)C1CC1 | C1CC1 | 159.214 | 41.1066 | 0.22697 | 3 | 4 | 19 | 68.14 |
CNCCS(=O)(=O)C1CN1 | CNCCS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.23 | 39.5042 | -1.4501 | 4 | 2 | 22 | 68.11 |
O=S1(=O)NNC2COC1C2 | O=S1(=O)NNC2COC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)NNC2COC1C2 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 67.43 |
OC1=C2CNN=CC2=NS1 | Oc1snc2c1CNN=C2 | false | CC1CCC2CCCCC12 | C1=NNCc2csnc21 | 155.182 | 38.2125 | 0.2858 | 5 | 2 | 15 | 57.51 |
CC1(C)CCC2=NSC=C12 | CC1(C)CCc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1CCC2 | 153.25 | 43.461 | 2.3669 | 2 | 0 | 21 | 12.89 |
OCCNS(=O)(=O)C1CN1 | O=S(=O)(NCCO)C1CN1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 166.202 | 35.799 | -2.1726 | 4 | 3 | 20 | 88.34 |
O1C=CC=C1C1=CC=NS1 | c1coc(-c2ccns2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2ccns2)c1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
CNNC1=NSC(C)=C1O | CNNc1nsc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.214 | 41.1982 | 0.70342 | 5 | 3 | 19 | 57.18 |
OC(C#C)S(=O)(=O)NC=C | C#CC(O)S(=O)(=O)NC=C | false | CCCC(C)(C)C(C)CC | 161.182 | 37.0923 | -0.9991 | 3 | 2 | 17 | 66.4 |
|
OCC1=CSC(=N)N1C=N | N=Cn1c(CO)csc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 157.198 | 38.2682 | -0.02346 | 5 | 3 | 17 | 72.86 |
CCC(O)C1OCS1(=O)=O | CCC(O)C1OCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)COC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
O=S1(=O)OC2CC2N2CC12 | O=S1(=O)OC2CC2N2CC21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)OC2CC2N2CC21 | 161.182 | 32.6918 | -0.871 | 4 | 0 | 17 | 46.38 |
OC1=CSC2=NC3CC3N12 | OC1=CSC2=NC3CC3N12 | true | CC1CCC2CC3CC3C12 | C1=CN2C(=NC3CC32)S1 | 154.194 | 39.7698 | 0.9026 | 4 | 1 | 16 | 35.83 |
NN(CC1CC1)C(=S)NO | NN(CC1CC1)C(=S)NO | true | CCC(C)C(C)CC1CC1 | C1CC1 | 161.23 | 41.1376 | -0.1642 | 3 | 3 | 21 | 61.52 |
CCC1=C(Cl)C=NN1N=C | C=Nn1ncc(Cl)c1CC | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 157.604 | 41.562 | 1.5626 | 3 | 0 | 18 | 30.18 |
N#CC1=C2CCCC2=CS1 | N#Cc1scc2c1CCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCC2 | 149.218 | 41.059 | 2.10848 | 2 | 0 | 17 | 23.79 |
C=CC1=CC=C2SC=CN12 | C=Cc1ccc2sccn12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 149.218 | 45.365 | 2.6438 | 2 | 0 | 17 | 4.41 |
CC(C)NC(=S)NCC#C | C#CCNC(=S)NC(C)C | false | CCCCC(C)CC(C)C | 156.254 | 47.7054 | 0.4921 | 1 | 2 | 22 | 24.06 |
|
CC1=COC2CC2S1(=O)=O | CC1=COC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)C=COC2CC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
C=CC(=C)C1=CNSC1=N | C=CC(=C)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 152.222 | 43.7554 | 1.75487 | 2 | 2 | 18 | 39.64 |
CCC1C(N)CNS1(=O)=O | CCC1C(N)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CCN1OCCN(C)C1=S | CCN1OCCN(C)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCON1 | 160.242 | 43.56 | 0.4702 | 2 | 0 | 22 | 15.71 |
N1C=CC(=C1)C1=NN=CS1 | c1cc(-c2nncs2)c[nH]1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2nncs2)c[nH]1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
O=S1(=O)OC2CC3C1N3C2 | O=S1(=O)OC2CC3C1N3C2 | true | CC1(C)CC2CC3C(C2)C31 | O=S1(=O)OC2CC3C1N3C2 | 161.182 | 32.6918 | -0.871 | 4 | 0 | 17 | 46.38 |
O=S1(=O)CNC2CC2ON1 | O=S1(=O)CNC2CC2ON1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CNC2CC2ON1 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 67.43 |
O=C1OC2C1C=CS2(=O)=O | O=C1OC2C1C=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1OC2C1C=CS2(=O)=O | 160.15 | 31.4298 | -0.5724 | 4 | 0 | 14 | 60.44 |
CC(C)N1C(=O)SN=C1N | CC(C)n1c(N)nsc1=O | false | CC(C)C1C(C)CCC1C | O=c1[nH]cns1 | 159.214 | 41.1714 | 0.4679 | 5 | 1 | 19 | 60.91 |
NC1(CCC1)C1=CSN=N1 | NC1(c2csnn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1snnc1C1CCC1 | 155.226 | 39.6254 | 0.876 | 4 | 1 | 19 | 51.8 |
CNC1=NN=C(S1)C(C)O | CNc1nnc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 159.214 | 40.0895 | 0.6331 | 5 | 2 | 19 | 58.04 |
COCC1=C(Cl)C(C)=CO1 | COCc1occ(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.6 | 39.168 | 2.38782 | 2 | 0 | 19 | 22.37 |
N=C1SN=C2N1C=CC2=O | N=c1snc2n1C=CC2=O | false | CC1CCC2C(C)CCC12 | N=c1snc2n1C=CC2=O | 153.166 | 35.6192 | 0.09107 | 5 | 1 | 13 | 58.74 |
CC(CS(N)(=O)=O)C1CC1 | CC(CS(N)(=O)=O)C1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CC1 | 163.242 | 39.8622 | 0.321 | 2 | 1 | 23 | 60.16 |
CC1C(CN)NNS1(=O)=O | CC1C(CN)NNS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCNN1 | 165.218 | 37.4956 | -1.8602 | 4 | 3 | 21 | 84.22 |
O=C1CNC1C1=NC=CS1 | O=C1CNC1c1nccs1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1nccs1 | 154.194 | 37.8647 | 0.3565 | 4 | 1 | 16 | 41.99 |
NC(=N)C=CC1=CN=CS1 | N=C(N)C=Cc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
CS(=O)(=O)C(O)C1CC1O | CS(=O)(=O)C(O)C1CC1O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 166.198 | 34.9644 | -1.2698 | 4 | 2 | 20 | 74.6 |
CN1C=C(Cl)C=C1NC=O | Cn1cc(Cl)cc1NC=O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.588 | 40.1097 | 1.2468 | 2 | 1 | 17 | 34.03 |
CCC(NC)C1=CSC=C1 | CCC(NC)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 155.266 | 46.4107 | 2.4186 | 2 | 1 | 23 | 12.03 |
OCC1=CSN=C1CC=C | C=CCc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 41.9378 | 1.3639 | 3 | 1 | 19 | 33.12 |
O=C1C=CN=C2N=CSN12 | O=c1ccnc2ncsn12 | false | CC1CCCC2CCCC12 | O=c1ccnc2ncsn12 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
C=CC1=C2C(=O)OC2=CS1 | C=Cc1scc2c1C(=O)O2 | false | CCC1CCC2CC(C)C12 | O=C1Oc2cscc21 | 152.174 | 39.3685 | 1.9237 | 3 | 0 | 14 | 26.3 |
CC(O)CC1=C(C)SC=N1 | Cc1scnc1CC(C)O | false | CC(C)CC1CCCC1C | c1cscn1 | 157.238 | 42.2358 | 1.37482 | 3 | 1 | 21 | 33.12 |
CS(=O)(=O)NC(N)=CC#N | CS(=O)(=O)NC(N)=CC#N | true | CCCC(C)CC(C)(C)C | 161.186 | 35.8629 | -1.14072 | 4 | 2 | 17 | 95.98 |
|
CC1NC(=S)N(O)CC1N | CC1NC(=S)N(O)CC1N | true | CC1CC(C)C(C)CC1C | S=C1NCCCN1 | 161.23 | 41.6636 | -0.7185 | 3 | 3 | 21 | 61.52 |
C=C(C1CO1)C1=NSC=C1 | C=C(c1ccsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | C=C(c1ccsn1)C1CO1 | 153.206 | 40.888 | 1.5551 | 3 | 0 | 17 | 25.42 |
CN=C1NSC(CCO)=N1 | CN=c1nc(CCO)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 159.214 | 38.7415 | -0.4635 | 4 | 2 | 19 | 61.27 |
CC(OS(=O)(=O)CN)C=C | C=CC(C)OS(=O)(=O)CN | false | CCC(C)CC(C)(C)CC | 165.214 | 38.7182 | -0.1765 | 4 | 1 | 21 | 69.39 |
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