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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC(NC(N)=S)C#C | C#CC(CNC)NC(N)=S | false | CCCC(CC)CC(C)C | 157.242 | 46.4688 | -0.9592 | 2 | 3 | 21 | 50.08 | |
CC(=N)N(O)C1=CSC=C1 | CC(=N)N(O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.21 | 41.9852 | 1.94087 | 3 | 2 | 18 | 47.32 |
S=C1NOCC(N1)=CC#C | C#CC=C1CONC(=S)N1 | false | CCCC1CCCC(C)C1 | C=C1CONC(=S)N1 | 154.194 | 41.7374 | -0.0872 | 2 | 2 | 16 | 33.29 |
CC1COCS(=O)(=O)CO1 | CC1COCS(=O)(=O)CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COCCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC(N)C1=C(Cl)C(O)=CS1 | CC(N)c1scc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 177.656 | 43.5962 | 2.1268 | 3 | 2 | 18 | 46.25 |
C1NC2=NSN=C2CC=C1 | C1=CCc2nsnc2NC1 | false | C1CCC2CCCC2CC1 | C1=CCc2nsnc2NC1 | 153.21 | 41.2427 | 1.0623 | 4 | 1 | 17 | 37.81 |
CN1CC1CCS(N)(=O)=O | CN1CC1CCS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.17 |
O=S1(=O)OCC2=C1C=CC2 | O=S1(=O)OCC2=C1C=CC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=C1C=CC2 | 158.178 | 35.6548 | 0.5604 | 3 | 0 | 16 | 43.37 |
CNC(C)C(C)S(O)(=O)=O | CNC(C)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 167.23 | 39.5323 | -0.1294 | 3 | 2 | 23 | 66.4 | |
CC1=CCN(C1)NC(N)=S | CC1=CCN(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1=CCNC1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
OC1=C2NS(=O)(=O)C2=CN1 | O=S1(=O)Nc2c1c[nH]c2O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Nc2c[nH]cc21 | 160.154 | 33.266 | -0.1655 | 3 | 3 | 14 | 82.19 |
N=C1NOCC2=NSC=C12 | N=C1NOCc2nscc21 | false | CC1CCCC2CCCC12 | N=C1NOCc2nscc21 | 155.182 | 36.8674 | 0.50327 | 4 | 2 | 15 | 58 |
CCC=CS(=O)(=O)C1CN1 | CCC=CS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 56.08 |
COS(=O)(=O)C(C)(N)C=C | C=CC(C)(N)S(=O)(=O)OC | false | CCC(C)(C)C(C)(C)CC | 165.214 | 38.7182 | -0.1765 | 4 | 1 | 21 | 69.39 | |
[O-][N+](=O)C1=NSC(=C1)C#C | C#Cc1cc([N+](=O)[O-])ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.15 | 36.7034 | 1.0326 | 4 | 0 | 12 | 56.03 |
CCCS(=O)(=O)NCC#N | CCCS(=O)(=O)NCC#N | true | CCCCC(C)(C)CCC | 162.214 | 37.6935 | -0.16062 | 3 | 1 | 20 | 69.96 | |
CC1=C2C3CN3CC2=NS1 | Cc1snc2c1C1CN1C2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1CN1C2 | 152.222 | 40.002 | 1.32182 | 3 | 0 | 18 | 15.9 |
CCCC(C)C1=NN=NS1 | CCCC(C)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 157.242 | 41.027 | 1.8367 | 4 | 0 | 21 | 38.67 |
CNC1=NC(O)=C(NC)S1 | CNc1nc(O)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 42.8722 | 0.9321 | 5 | 3 | 19 | 57.18 |
CC1=C2C(CC2(C)N)=NS1 | Cc1snc2c1C(C)(N)C2 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CC2 | 154.238 | 42.0944 | 1.18152 | 3 | 1 | 20 | 38.91 |
CNC1=NN(C=C)C=C1Cl | C=Cn1cc(Cl)c(NC)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 157.604 | 43.1707 | 1.6787 | 3 | 1 | 18 | 29.85 |
OCC1CCCNS1(=O)=O | O=S1(=O)NCCCC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
C=CN(C=O)C(=S)N1CC1 | C=CN(C=O)C(=S)N1CC1 | true | CCC(CC)C(C)C1CC1 | C1CN1 | 156.21 | 42.271 | 0.1888 | 2 | 0 | 18 | 23.32 |
NC1C(O)C2=C1C(=N)SN2 | N=c1s[nH]c2c1C(N)C2O | false | CC1CCC2C(C)C(C)C12 | N=c1s[nH]c2c1CC2 | 157.198 | 36.4126 | -0.39753 | 4 | 4 | 17 | 85.89 |
C=C(C#N)N1SC(=O)C=C1 | C=C(C#N)n1ccc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 152.178 | 39.522 | 0.90408 | 4 | 0 | 14 | 45.79 |
CN(CS(=O)(=O)CO)N=C | C=NN(C)CS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 166.202 | 38.1846 | -1.1441 | 5 | 1 | 20 | 69.97 | |
CC1=CC=C(S1)C#CCN | Cc1ccc(C#CCN)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.234 | 44.9884 | 1.36672 | 2 | 1 | 19 | 26.02 |
NC=C1CCC(O)S1(=O)=O | NC=C1CCC(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CCCS1(=O)=O | 163.198 | 36.431 | -0.6865 | 4 | 2 | 19 | 80.39 |
CS(=O)(=O)CN1CC1C#C | C#CC1CN1CS(C)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CN1 | 159.21 | 39.0378 | -0.6941 | 3 | 0 | 19 | 37.15 |
CC(O)C1=C(Cl)C=CN1O | CC(O)c1c(Cl)ccn1O | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 161.588 | 37.2603 | 1.4321 | 3 | 2 | 18 | 45.39 |
C1CC(CN1)C1=NC=CS1 | c1csc(C2CCNC2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2CCNC2)n1 | 154.238 | 42.3417 | 1.22 | 3 | 1 | 20 | 24.92 |
OC1=C2COC1=C(Cl)C=C2 | Oc1c2ccc(Cl)c1OC2 | false | CC1CCC2CCC1C2C | c1cc2cc(c1)OC2 | 156.568 | 37.4488 | 1.938 | 2 | 1 | 15 | 29.46 |
CCN1C(O)=CSC1=NN | CCn1c(O)csc1=NN | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 159.214 | 39.3982 | 0.0495 | 5 | 2 | 19 | 63.54 |
CCCNC(=S)NN1CC1 | CCCNC(=S)NN1CC1 | true | CCCCC(C)CC1CC1 | C1CN1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.07 |
O=S1(=O)C=CCC2COC12 | O=S1(=O)C=CCC2COC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=CCC2COC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC1=CC(OC2CC2)=CS1 | Cc1cc(OC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | c1cc(OC2CC2)cs1 | 154.234 | 42.706 | 2.59772 | 2 | 0 | 20 | 9.23 |
CC1OS(=O)(=O)CC1(C)O | CC1OS(=O)(=O)CC1(C)O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CNN1SC(C)=C(Cl)C1=N | CNn1sc(C)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 177.66 | 43.1954 | 1.16419 | 4 | 2 | 18 | 40.81 |
NCC(CO)CS(N)(=O)=O | NCC(CO)CS(N)(=O)=O | true | CCC(CC)CC(C)(C)C | 168.218 | 37.6044 | -2.1579 | 4 | 3 | 22 | 106.41 | |
OC1=C(C=CS1)C(=C)C=O | C=C(C=O)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.19 | 41.0818 | 1.6658 | 3 | 1 | 16 | 37.3 |
CC(=O)C1=C(N)SC(N)=C1 | CC(=O)c1cc(N)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.21 | 43.1483 | 1.1151 | 4 | 2 | 18 | 69.11 |
CS(=O)(=O)OC=CC1CO1 | CS(=O)(=O)OC=CC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 55.9 |
CC1CC(N)C2=CSN=C12 | CC1CC(N)c2csnc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1CCC2 | 154.238 | 42.0744 | 1.6501 | 3 | 1 | 20 | 38.91 |
CC(=C)S(=O)(=O)CC(C)=O | C=C(C)S(=O)(=O)CC(C)=O | false | CC(C)CC(C)(C)C(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CNC1CC2CC1S2(=O)=O | CNC1CC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1C2 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 46.17 |
NC1=NC(CCC#C)=NS1 | C#CCCc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 153.21 | 41.4754 | 0.6861 | 4 | 1 | 17 | 51.8 |
CC1NC1(CO)S(C)(=O)=O | CC1NC1(CO)S(C)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CN1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 76.31 |
CC(N)(CN)C1=NC=CS1 | CC(N)(CN)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 157.242 | 42.7078 | 0.2757 | 4 | 2 | 21 | 64.93 |
C=C1C2CN2C2=C1N=CS2 | C=C1c2ncsc2N2CC12 | false | CC1C2CCCC2C2CC12 | C=C1c2ncsc2N2CC12 | 150.206 | 42.282 | 1.3585 | 3 | 0 | 16 | 15.9 |
CC1CN1N1SN=CC1=O | CC1CN1n1sncc1=O | false | CC1CCCC1C1CC1C | O=c1cnsn1N1CC1 | 157.198 | 38.92 | -0.3551 | 5 | 0 | 17 | 37.9 |
CNS(=O)(=O)COC=CC | CC=COCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 | |
OCC12CC(C1)NC(=S)N2 | OCC12CC(C1)NC(=S)N2 | true | CCC12CC(C)CC(C1)C2 | S=C1NC2CC(C2)N1 | 158.226 | 41.7082 | -0.6424 | 2 | 3 | 20 | 44.29 |
CN(OC1CC1)S(N)(=O)=O | CN(OC1CC1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 166.202 | 34.9772 | -0.7843 | 3 | 1 | 20 | 72.63 |
CC1=CSC(NC=N)=C1C | Cc1csc(NC=N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.238 | 46.1994 | 2.38391 | 2 | 2 | 20 | 35.88 |
O=S1(=O)OC=CCC1C#N | N#CC1CC=COS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCC=CO1 | 159.166 | 33.1628 | 0.14238 | 4 | 0 | 15 | 67.16 |
O=CCNCC1=CN=CS1 | O=CCNCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 39.8847 | 0.4316 | 4 | 1 | 18 | 41.99 |
OC1CCN=C2SNC=C12 | OC1CCN=C2SNC=C21 | false | CC1CCCC2CCCC12 | C1=C2CCCN=C2SN1 | 156.21 | 41.7355 | 0.2848 | 4 | 2 | 18 | 44.62 |
CN(C)C(=S)N1CC1C#C | C#CC1CN1C(=S)N(C)C | false | CCC1CC1C(C)C(C)C | C1CN1 | 154.238 | 45.612 | 0.1503 | 1 | 0 | 20 | 6.25 |
OCC#CC1=NNC(=N)S1 | N=c1[nH]nc(C#CCO)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 155.182 | 36.2832 | -0.70553 | 4 | 3 | 15 | 72.76 |
CCC(C#N)C1=NN=NS1 | CCC(C#N)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 154.198 | 36.349 | 0.95028 | 5 | 0 | 16 | 62.46 |
NCC=CCC1=CN=NS1 | NCC=CCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 155.226 | 41.8074 | 0.5955 | 4 | 1 | 19 | 51.8 |
NC1=NSC=C1C=CC#C | C#CC=Cc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 150.206 | 44.3934 | 1.3717 | 3 | 1 | 16 | 38.91 |
CC1OC1C1=CC(N)=NS1 | CC1OC1c1cc(N)ns1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CO2)sn1 | 156.21 | 39.8144 | 1.1851 | 4 | 1 | 18 | 51.44 |
NCC=CCCS(O)(=O)=O | NCC=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 165.214 | 39.227 | -0.2208 | 3 | 2 | 21 | 80.39 | |
O=S1(=O)COC(C1)C1CC1 | O=S1(=O)COC(C2CC2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)COC(C2CC2)C1 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CCC1=CCC2=C1SC=N2 | CCC1=CCc2ncsc21 | false | CCC1CCC2CCCC12 | C1=Cc2scnc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
OCS(=O)(=O)N1NCC=C1 | O=S(=O)(CO)N1C=CCN1 | false | CCC(C)(C)C1CCCC1 | C1=CNNC1 | 164.186 | 34.9873 | -1.4001 | 4 | 2 | 18 | 69.64 |
OCC1CC1C1=NSC=N1 | OCC1CC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)ns1 | 156.21 | 37.8428 | 0.6339 | 4 | 1 | 18 | 46.01 |
C=C1C2CN2C=CS1(=O)=O | C=C1C2CN2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | C=C1C2CN2C=CS1(=O)=O | 157.194 | 37.6938 | 0.0839 | 3 | 0 | 17 | 37.15 |
NC=C1C(=O)N=CS1(=O)=O | NC=C1C(=O)N=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C(=O)N=CS1(=O)=O | 160.154 | 34.6892 | -1.2302 | 4 | 1 | 14 | 89.59 |
CN=C1NNCCS1(=O)=O | CN=C1NNCCS1(=O)=O | true | CCC1CCCCC1(C)C | N=C1NNCCS1(=O)=O | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
CC(C)C(C=C)S(C)(=O)=O | C=CC(C(C)C)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.254 | 43.6668 | 1.2416 | 2 | 0 | 24 | 34.14 | |
CC1=C(N)SC(C#N)=C1C | Cc1c(N)sc(C#N)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 152.222 | 42.9204 | 1.81882 | 3 | 1 | 18 | 49.81 |
O=CC=C1NCS(=O)(=O)N1 | O=CC=C1NCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | C=C1NCS(=O)(=O)N1 | 162.17 | 34.2052 | -1.4932 | 4 | 2 | 16 | 75.27 |
CC1C(CCO)N1C(N)=S | CC1C(CCO)N1C(N)=S | true | CCCC1C(C)C1C(C)C | C1CN1 | 160.242 | 43.5772 | -0.3149 | 2 | 2 | 22 | 49.26 |
CN1N=C(C)C(Cl)=CC1=O | Cc1nn(C)c(=O)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1cccn[nH]1 | 158.588 | 39.225 | 0.74212 | 3 | 0 | 17 | 34.89 |
COC1=CSC(OC)=C1C | COc1csc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 158.222 | 42.16 | 2.07372 | 3 | 0 | 20 | 18.46 |
CC(C=C)(C=C)S(C)(=O)=O | C=CC(C)(C=C)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 160.238 | 43.6428 | 1.1617 | 2 | 0 | 22 | 34.14 | |
CCC1OCCOS1(=O)=O | CCC1OCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COCCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CC1=C2CS(=O)(=O)N2C=N1 | Cc1ncn2c1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2cncn21 | 158.182 | 34.9858 | -0.11698 | 4 | 0 | 16 | 51.96 |
CNC1=C(C)SC(CO)=N1 | CNc1nc(CO)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 42.3205 | 0.98552 | 4 | 2 | 20 | 45.15 |
CNC(=S)N1C(C)C1(C)C | CNC(=S)N1C(C)C1(C)C | true | CCC(C)C1C(C)C1(C)C | C1CN1 | 158.27 | 47.0377 | 0.9734 | 1 | 1 | 24 | 15.04 |
CNCC1=NC(O)=C(N)S1 | CNCc1nc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 159.214 | 40.9549 | 0.1503 | 5 | 3 | 19 | 71.17 |
O=S1(=O)C2CC(C#C)C1O2 | C#CC1CC2OC1S2(=O)=O | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1O2 | 158.178 | 34.5208 | -0.2633 | 3 | 0 | 16 | 43.37 |
CCC1CC(CC)S1(=O)=O | CCC1CC(CC)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 162.254 | 41.6948 | 1.3621 | 2 | 0 | 24 | 34.14 |
CC(CC=O)C1=NC=NS1 | CC(CC=O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 156.21 | 39.005 | 1.2306 | 4 | 0 | 18 | 42.85 |
CN(CC1CN1)S(N)(=O)=O | CN(CC1CN1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 165.218 | 37.5279 | -1.9065 | 3 | 2 | 21 | 85.34 |
CC1(C)NCC2=C1SN=C2 | CC1(C)NCc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1CNC2 | 154.238 | 41.9797 | 1.4814 | 3 | 1 | 20 | 24.92 |
NC(=S)N(CCCO)C=N | N=CN(CCCO)C(N)=S | false | CCCCC(CC)C(C)C | 161.23 | 43.9779 | -0.47853 | 3 | 3 | 21 | 73.34 | |
CC1CC11CS(=O)(=O)CN1 | CC1CC12CS(=O)(=O)CN2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CNC2(CC2)C1 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
CNCC1=C(SC=N1)C#N | CNCc1ncsc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 153.21 | 39.5927 | 0.73418 | 4 | 1 | 17 | 48.71 |
CN=C1N(C)SC=C1C#N | CN=c1c(C#N)csn1C | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 153.21 | 39.492 | 0.48878 | 4 | 0 | 17 | 41.08 |
CC1CS(=O)(=O)C1ON=C | C=NOC1C(C)CS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 163.198 | 37.3728 | 0.0092 | 4 | 0 | 19 | 55.73 |
CC1COC2=C(O1)SC=C2 | CC1COc2ccsc2O1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)OCCO2 | 156.206 | 39.904 | 1.9078 | 3 | 0 | 18 | 18.46 |
CCC(C)N(C=C)C(N)=S | C=CN(C(N)=S)C(C)CC | false | CCC(C)C(CC)C(C)C | 158.27 | 48.5744 | 1.474 | 1 | 1 | 24 | 29.26 | |
CNC(C)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(C)NC | false | CCC(C)CC(C)(C)CC | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 | |
CCC1=NN(O)C(C)=C1Cl | CCc1nn(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 160.604 | 38.5365 | 1.64462 | 3 | 1 | 19 | 38.05 |
CC(C)(C)NC(=S)NC=C | C=CNC(=S)NC(C)(C)C | false | CCCC(C)CC(C)(C)C | 158.27 | 48.8194 | 1.3925 | 1 | 2 | 24 | 24.06 | |
NC(=S)NC1=CNC(O)=C1 | NC(=S)Nc1c[nH]c(O)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 157.198 | 42.8656 | 0.3758 | 2 | 4 | 17 | 74.07 |
CC(=N)N1SC(C=C1)=NO | CC(=N)n1ccc(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1cc[nH]s1 | 157.198 | 38.4572 | 0.68477 | 5 | 2 | 17 | 61.37 |
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