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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C(=O)CC2CN2C1=S | NN1C(=O)CC2CN2C1=S | true | CC1CC2CC2C(C)C1C | O=C1CC2CN2C(=S)N1 | 157.198 | 38.7424 | -0.9385 | 3 | 1 | 17 | 49.34 |
NNC(=S)N1C=CC(O)=C1 | NNC(=S)n1ccc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.198 | 41.4159 | -0.21 | 4 | 3 | 17 | 63.21 |
CC1N(C=N)C(=S)NC1=C | C=C1NC(=S)N(C=N)C1C | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 155.226 | 44.9584 | 0.68577 | 2 | 2 | 19 | 39.12 |
NC1=NC=C(S1)C1CCN1 | Nc1ncc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | c1ncc(C2CCN2)s1 | 155.226 | 41.8871 | 0.7597 | 4 | 2 | 19 | 50.94 |
COC=C(C)C1=CSN=N1 | COC=C(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
CN1NC(=S)N2CC2C1=O | CN1NC(=S)N2CC2C1=O | true | CC1CC(C)C2CC2C1C | O=C1NNC(=S)N2CC12 | 157.198 | 38.9977 | -1.0679 | 2 | 1 | 17 | 35.35 |
CCNC(C)C1=NSC=C1 | CCNC(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.2057 | 1.8136 | 3 | 1 | 22 | 24.92 |
OCC1=CN=C2N=CSN12 | OCc1cnc2ncsn12 | false | CCC1CCC2CCCC12 | c1cn2scnc2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CCC1=C(NC)OC=C1Cl | CCc1c(Cl)coc1NC | false | CCC1CCC(C)C1CC | c1ccoc1 | 159.616 | 42.6427 | 2.5371 | 2 | 1 | 20 | 25.17 |
N=CN1CCS(=O)(=O)C1=O | N=CN1CCS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1NCCS1(=O)=O | 162.17 | 34.6725 | -0.55613 | 4 | 1 | 16 | 78.3 |
NN1C(CNS1(=O)=O)C#C | C#CC1CNS(=O)(=O)N1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)NCCN1 | 161.186 | 35.5699 | -1.9881 | 3 | 2 | 17 | 75.43 |
C#CC1C=CC2=C1C=NS2 | C#CC1C=Cc2sncc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 147.202 | 42.722 | 1.8867 | 2 | 0 | 15 | 12.89 |
NC(=S)NNCC(=C)C#N | C=C(C#N)CNNC(N)=S | false | CCC(C)CCCC(C)C | 156.214 | 42.6768 | -0.59602 | 3 | 3 | 18 | 73.87 | |
NC1C2N=C3SNC=C3C12 | NC1C2N=C3SNC=C3C12 | true | CC1C2CC3CCCC3C12 | C1=C2C(=NC3CC23)SN1 | 153.21 | 41.4981 | -0.1405 | 4 | 2 | 17 | 50.41 |
CNCC1CS(=O)(=O)N1N | CNCC1CS(=O)(=O)N1N | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 165.218 | 37.5279 | -1.9065 | 4 | 2 | 21 | 75.43 |
CC1=CN(C=C)C(N)=C1Cl | C=Cn1cc(C)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.616 | 44.9784 | 2.13262 | 2 | 1 | 19 | 30.95 |
S=C1NCC2(CC2)C2CN12 | S=C1NCC2(CC2)C2CN12 | true | CC1CCC2(CC2)C2CC12 | S=C1NCC2(CC2)C2CN12 | 154.238 | 42.7617 | 0.3389 | 1 | 1 | 20 | 15.04 |
CC1CC1CC1=NC=NS1 | CC1CC1Cc1ncns1 | false | CC1CC1CC1CCCC1 | c1nsc(CC2CC2)n1 | 154.238 | 40.884 | 1.7366 | 3 | 0 | 20 | 25.78 |
OC1=CSC=C1NCC#C | C#CCNc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 153.206 | 43.3065 | 1.4988 | 3 | 2 | 17 | 32.26 |
CC12NC(=S)NC1C2CO | CC12NC(=S)NC1C2CO | true | CCC1C2CC(C)CC12C | S=C1NC2CC2N1 | 158.226 | 41.6382 | -0.7865 | 2 | 3 | 20 | 44.29 |
COC1=C2SC=CC2=NS1 | COc1snc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2nscc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
CN=C1SC(C)=C(O)N1C | CN=c1sc(C)c(O)n1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 158.226 | 41.1788 | 0.63112 | 4 | 1 | 20 | 37.52 |
CCC=CC#CS(C)(=O)=O | CCC=CC#CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CC1=C(N)SN(N=C)C1=O | C=Nn1sc(N)c(C)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 157.198 | 42.6754 | 0.26412 | 5 | 1 | 17 | 60.38 |
CNN=C1OS(=O)(=O)C=C1 | CNN=C1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)O1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CC(OCC#C)S(O)(=O)=O | C#CCOC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.182 | 35.7956 | -0.13 | 3 | 1 | 18 | 63.6 | |
CNN1CC2CCN2C1=S | CNN1CC2CCN2C1=S | true | CCC1CC2CCC2C1C | S=C1NCC2CCN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.51 |
CNCCOC1=NSC=N1 | CNCCOc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 159.214 | 39.3307 | 0.1363 | 5 | 1 | 19 | 47.04 |
CC=CC(C=C)S(C)(=O)=O | C=CC(C=CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.238 | 43.6428 | 1.1617 | 2 | 0 | 22 | 34.14 | |
CCCS(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)CCC | false | CCCC(C)(C)C(C)CC | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CN(C)CC1CS(=O)(=O)O1 | CN(C)CC1CS(=O)(=O)O1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 165.214 | 37.2138 | -0.7234 | 4 | 0 | 21 | 46.61 |
ClC1=CNC(=C1)C(=C)C=C | C=CC(=C)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 153.612 | 45.0337 | 2.8673 | 0 | 1 | 18 | 15.79 |
COS(=O)(=O)C1NC1C=C | C=CC1NC1S(=O)(=O)OC | false | CCC1CC1C(C)(C)CC | C1CN1 | 163.198 | 36.8375 | -0.5535 | 4 | 1 | 19 | 65.31 |
CNC1=NN2CCC2=C1Cl | CNc1nn2c(c1Cl)CC2 | false | CCC1CC2CCC2C1C | c1cc2n(n1)CC2 | 157.604 | 40.4877 | 1.1343 | 3 | 1 | 18 | 29.85 |
ClC1=CN=CC2=C1C(=O)N2 | O=C1Nc2cncc(Cl)c21 | false | CC1CCCC2CC(C)C12 | O=C1Nc2cnccc21 | 154.556 | 37.2002 | 1.3007 | 2 | 1 | 13 | 41.99 |
CC1=C(NC=N)SC(=O)N1 | Cc1[nH]c(=O)sc1NC=N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.198 | 42.0831 | 0.76379 | 3 | 3 | 17 | 68.74 |
CCN1NCS(=O)(=O)N=C1 | CCN1C=NS(=O)(=O)CN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CNNC=N1 | 163.202 | 37.7945 | -0.8579 | 4 | 1 | 19 | 61.77 |
CNCCC1=CSN=C1C | CNCCc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 44.4817 | 1.21342 | 3 | 1 | 22 | 24.92 |
CN1SC(=O)N=C1CC=C | C=CCc1nc(=O)sn1C | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 156.21 | 41.256 | 0.5703 | 4 | 0 | 18 | 34.89 |
CC(=O)NCC1=NC=NS1 | CC(=O)NCc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 157.198 | 37.4297 | 0.1742 | 4 | 1 | 17 | 54.88 |
N=C1CS(=O)(=O)C2CCN12 | N=C1CS(=O)(=O)C2CCN12 | true | CC1CC(C)(C)C2CCC12 | N=C1CS(=O)(=O)C2CCN12 | 160.198 | 36.6245 | -0.57613 | 3 | 1 | 18 | 61.23 |
CC1=C(C)C2=C(S1)N=NS2 | Cc1sc2nnsc2c1C | false | CC1CC2CCCC2C1C | c1cc2snnc2s1 | 170.262 | 44.766 | 2.36964 | 4 | 0 | 16 | 25.78 |
CC1NC2=CSC=C2C1N | CC1Nc2cscc2C1N | false | CC1CC2CCCC2C1C | c1scc2c1CCN2 | 154.238 | 44.3321 | 1.5619 | 3 | 2 | 20 | 38.05 |
CN1CC=CCNC(=S)N1 | CN1CC=CCNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NCC=CCNN1 | 157.242 | 45.5064 | -0.1329 | 2 | 2 | 21 | 27.3 |
CC1COC(=C)NC(=S)N1 | C=C1NC(=S)NC(C)CO1 | false | CC1CCC(C)CC(C)C1 | C=C1NC(=S)NCCO1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
CCNS(=O)(=O)C1(C)CC1 | CCNS(=O)(=O)C1(C)CC1 | true | CCCC(C)(C)C1(C)CC1 | C1CC1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
C1C=CC=C1C1=CSC=N1 | C1=CCC(c2cscn2)=C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2cscn2)=C1 | 149.218 | 43.848 | 2.4864 | 2 | 0 | 17 | 12.89 |
CC(CO)C(C)S(N)(=O)=O | CC(CO)C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 167.23 | 38.819 | -0.7082 | 3 | 2 | 23 | 80.39 | |
CC1=C2OC(CN)C2=CS1 | Cc1scc2c1OC2CN | false | CCC1CC2C(C)CCC12 | c1scc2c1CO2 | 155.222 | 41.4794 | 1.44872 | 3 | 1 | 19 | 35.25 |
ClC1=CN2CCOC2=C1Cl | Clc1cn2c(c1Cl)OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCO2 | 178.018 | 39.947 | 2.1873 | 2 | 0 | 15 | 14.16 |
CC(CC=O)=CS(N)(=O)=O | CC(=CS(N)(=O)=O)CC=O | false | CCCC(C)CC(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 | |
CCC1=C(C)C(=O)SN1O | CCc1c(C)c(=O)sn1O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 159.21 | 39.8785 | 1.01792 | 4 | 1 | 19 | 42.23 |
C=CC1NS(=O)(=O)CC1=O | C=CC1NS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1CNS(=O)(=O)C1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
O=CC1=NC2=C(SC=C2)S1 | O=Cc1nc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
NCCC1=C(Cl)C=CN1O | NCCc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 39.3849 | 0.88 | 3 | 2 | 19 | 51.18 |
NC(=S)N(CC1CC1)C=C | C=CN(CC1CC1)C(N)=S | false | CCC(CC1CC1)C(C)C | C1CC1 | 156.254 | 46.4124 | 1.0855 | 1 | 1 | 22 | 29.26 |
CS(=O)(=O)C(=C)OCC=O | C=C(OCC=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
O=CC1CC1C1=CSC=C1 | O=CC1CC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)cs1 | 152.218 | 41.231 | 2.0505 | 2 | 0 | 18 | 17.07 |
C=C(C#C)N1SC=NC1=O | C#CC(=C)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 152.178 | 40.537 | 0.4087 | 4 | 0 | 14 | 34.89 |
CN1N=CS(=O)(=O)C11CC1 | CN1N=CS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)C=NNC12CC2 | 160.198 | 37.1398 | -0.22 | 4 | 0 | 18 | 49.74 |
O=S1(=O)CC(CCN1)C#N | N#CC1CCNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 160.198 | 35.5095 | -0.55072 | 3 | 1 | 18 | 69.96 |
NC1=CC(=N)N(CCO)S1 | N=c1cc(N)sn1CCO | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 159.214 | 39.6619 | -0.39643 | 5 | 3 | 19 | 75.03 |
CNC1=NSC(O)=C1C=C | C=Cc1c(NC)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 156.21 | 43.4165 | 1.5334 | 4 | 2 | 18 | 45.15 |
NN1CC(NC1=S)C1CC1 | NN1CC(C2CC2)NC1=S | false | CC1CC(C2CC2)CC1C | S=C1NCC(C2CC2)N1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CC1CC1C1=NN=C(C)S1 | Cc1nnc(C2CC2C)s1 | false | CC1CCC(C2CC2C)C1 | c1nnc(C2CC2)s1 | 154.238 | 41.168 | 1.96992 | 3 | 0 | 20 | 25.78 |
CN1SC(=O)C(C=C)=C1O | C=Cc1c(O)n(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 157.194 | 41.3158 | 0.7954 | 4 | 1 | 17 | 42.23 |
CNN1C(=N)SC(C)=C1O | CNn1c(O)c(C)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.8502 | 0.21639 | 5 | 3 | 19 | 61.04 |
N=C1NCCS(=O)(=O)C=C1 | N=C1C=CS(=O)(=O)CCN1 | false | CC1CCCC(C)(C)CC1 | N=C1C=CS(=O)(=O)CCN1 | 160.198 | 38.6562 | -0.50463 | 3 | 2 | 18 | 70.02 |
CC1=C(O)NC2=C1C=CS2 | Cc1c(O)[nH]c2sccc12 | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
CC1=CN2CC2CS1(=O)=O | CC1=CN2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)C=CN2CC2C1 | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.15 |
CC1=CC2CC1CS2(=O)=O | CC1=CC2CC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=S1(=O)CC2C=CC1C2 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
C#CC1=C2SC=NN2N=C1 | C#Cc1cnn2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnn2n1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
C#CCC1=NC=C(S1)C#C | C#CCc1ncc(C#C)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 147.202 | 42.586 | 1.3001 | 2 | 0 | 15 | 12.89 |
NC=C1C=CCCS1(=O)=O | NC=C1C=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=CCCS1(=O)=O | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
CC(C)(N)C=CNC(N)=S | CC(C)(N)C=CNC(N)=S | true | CC(C)CCCC(C)(C)C | 159.258 | 47.3275 | 0.0706 | 2 | 3 | 23 | 64.07 | |
O=S1(=O)NCC1C1CCN1 | O=S1(=O)NCC1C1CCN1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)NCC1C1CCN1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
C=CC1CC2CNC(=S)N12 | C=CC1CC2CNC(=S)N12 | true | CCC1CC2CCC(C)C12 | S=C1NCC2CCN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.27 |
CS(=O)(=O)C=C(N)CC#C | C#CCC(N)=CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 159.21 | 40.5642 | -0.1456 | 3 | 1 | 19 | 60.16 | |
CCS(=O)(=O)C#CC1CO1 | CCS(=O)(=O)C#CC1CO1 | true | CCC(C)(C)CCC1CC1 | C1CO1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 46.67 |
CC(C)CS(=O)(=O)CCO | CC(C)CS(=O)(=O)CCO | true | CCCC(C)(C)CC(C)C | 166.242 | 40.5776 | 0.0495 | 3 | 1 | 24 | 54.37 | |
CS(=O)(=O)ON1CCN=C1 | CS(=O)(=O)ON1C=NCC1 | false | CC(C)(C)CC1CCCC1 | C1=NCCN1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
O=S1(=O)CC2NC1C2C#C | C#CC1C2CS(=O)(=O)C1N2 | false | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 157.194 | 36.8215 | -1.0379 | 3 | 1 | 17 | 46.17 |
CCC1=C(N=C(C)S1)C#C | C#Cc1nc(C)sc1CC | false | CCC1CC(C)CC1CC | c1cscn1 | 151.234 | 44.164 | 1.99522 | 2 | 0 | 19 | 12.89 |
OCC1=CS(=O)(=O)CNC1 | O=S1(=O)C=C(CO)CNC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 163.198 | 36.9583 | -1.1619 | 4 | 2 | 19 | 66.4 |
CC1C=CS(=O)(=O)C1(C)O | CC1C=CS(=O)(=O)C1(C)O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)C=CCC1 | 162.21 | 37.8476 | 0.2731 | 3 | 1 | 20 | 54.37 |
CC1N(N)C(=S)NCC1=C | C=C1CNC(=S)N(N)C1C | false | CC1CCC(C)C(C)C1C | C=C1CNC(=S)NC1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.29 |
CC1(OC1S(C)(=O)=O)C=C | C=CC1(C)OC1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CO1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 46.67 |
OC1=C(N=CS1)N1CCC1 | Oc1scnc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1nc(N2CCC2)cs1 | 156.21 | 40.6088 | 1.0588 | 4 | 1 | 18 | 36.36 |
S1C=NC=C1C1C=NN=C1 | C1=NN=CC1c1cncs1 | false | C1CCC(C2CCCC2)C1 | C1=NN=CC1c1cncs1 | 151.194 | 41.839 | 1.2969 | 4 | 0 | 15 | 37.61 |
CC1CC=CC1S(N)(=O)=O | CC1CC=CC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCCC1 | 161.226 | 39.8162 | 0.2395 | 2 | 1 | 21 | 60.16 |
CS(=O)(=O)C1CCC1C=O | CS(=O)(=O)C1CCC1C=O | true | CCC1CCC1C(C)(C)C | C1CCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
ON=C1NC(=CS1)N1CC1 | ON=c1[nH]c(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | N=c1[nH]c(N2CC2)cs1 | 157.198 | 38.2322 | 0.1861 | 4 | 2 | 17 | 51.39 |
NC(=S)NC=CCCC=O | NC(=S)NC=CCCC=O | true | CCCCCCCC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 | |
C=CC1OC(C=O)S1(=O)=O | C=CC1OC(C=O)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 162.166 | 33.8418 | -0.5315 | 4 | 0 | 16 | 60.44 |
C=C1C=CC2=NC(=N)SN12 | C=c1ccc2nc(=N)sn12 | false | CC1CC2CCC(C)C2C1 | C=c1ccc2nc(=N)sn12 | 151.194 | 39.6637 | 0.00447 | 4 | 1 | 15 | 41.15 |
CCC(C)C1=NSC=C1Cl | CCC(C)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 175.684 | 45.83 | 3.31 | 2 | 0 | 20 | 12.89 |
CN1C(N)=C(Cl)C(C)=C1O | Cc1c(Cl)c(N)n(C)c1O | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.2372 | 1.27472 | 3 | 2 | 19 | 51.18 |
CN(N1CC1)C(=S)NC=C | C=CNC(=S)N(C)N1CC1 | false | CCCC(C)C(C)C1CC1 | C1CN1 | 157.242 | 45.2667 | 0.1668 | 2 | 1 | 21 | 18.28 |
CC(C)N(C)C(=S)N(C)C | CC(C)N(C)C(=S)N(C)C | true | CC(C)C(C)C(C)C(C)C | 160.286 | 49.184 | 1.1731 | 1 | 0 | 26 | 6.48 | |
OC1=C2OC=CN2C=C1Cl | Oc1c(Cl)cn2ccoc12 | false | CC1CC2CCCC2C1C | c1cc2occn2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
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