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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)S(=O)(=O)C=C(N)N | C=C(C)S(=O)(=O)C=C(N)N | false | CC(C)CC(C)(C)C(C)C | 162.214 | 40.1916 | -0.3489 | 4 | 2 | 20 | 86.18 | |
CC(CC=C)NS(C)(=O)=O | C=CCC(C)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 163.242 | 42.2555 | 0.5002 | 2 | 1 | 23 | 46.17 | |
CC1(C)CN2SC=CC2=N1 | CC1(C)CN2SC=CC2=N1 | true | CC1(C)CC2CCCC2C1 | C1=CC2=NCCN2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
CC1CC(C(N)=O)S1(=O)=O | CC1CC(C(N)=O)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCC1 | 163.198 | 35.9812 | -0.9527 | 3 | 1 | 19 | 77.23 |
CC1CC1N=C1SNC=N1 | CC1CC1N=c1nc[nH]s1 | false | CC1CC1CC1CCCC1 | c1nc(=NC2CC2)s[nH]1 | 155.226 | 39.5967 | 0.7803 | 3 | 1 | 19 | 41.04 |
S=C1NC=CC(N1)C1CN1 | S=C1NC=CC(C2CN2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NC=CC(C2CN2)N1 | 155.226 | 43.5881 | -0.6818 | 2 | 3 | 19 | 46 |
O=C(CC#N)C1=CC=CS1 | N#CCC(=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 151.19 | 38.8795 | 1.84448 | 3 | 0 | 15 | 40.86 |
CC1(CCC1)C1=NSN=N1 | CC1(c2nnsn2)CCC1 | false | CC1(C2CCCC2)CCC1 | C1CC(c2nnsn2)C1 | 155.226 | 38.907 | 1.3747 | 4 | 0 | 19 | 38.67 |
CC(CC1=CN=CS1)C#C | C#CC(C)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 151.234 | 43.815 | 1.9549 | 2 | 0 | 19 | 12.89 |
NCC(=C)C1=NC(=O)SN1 | C=C(CN)c1nc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 157.198 | 40.8231 | -0.1967 | 4 | 2 | 17 | 71.77 |
CCC1=C(CN)NSC1=O | CCc1c(CN)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 158.226 | 42.2091 | 0.4575 | 3 | 2 | 20 | 58.88 |
CC(C)C1C(C)CS1(=O)=O | CC(C)C1C(C)CS1(=O)=O | true | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCC1 | 162.254 | 41.5768 | 1.0755 | 2 | 0 | 24 | 34.14 |
CNC1CS(=O)(=O)C1C#N | CNC1CS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 160.198 | 36.0355 | -1.10502 | 4 | 1 | 18 | 69.96 |
CC1=CC=C2COC2=C1Cl | Cc1ccc2c(c1Cl)OC2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CO2 | 154.596 | 40.521 | 2.54082 | 1 | 0 | 17 | 9.23 |
NC1C=CC2=C1NC(=N)S2 | N=c1[nH]c2c(s1)C=CC2N | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)C=CC2 | 153.21 | 40.4868 | 0.58227 | 3 | 3 | 17 | 65.66 |
CNC(CN)C1=CSC=N1 | CNC(CN)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.242 | 42.9691 | 0.3623 | 4 | 2 | 21 | 50.94 |
OS(=O)(=O)C12CC1NCC2 | O=S(=O)(O)C12CCNC1C2 | false | CC(C)(C)C12CCCC1C2 | C1CC2CC2N1 | 163.198 | 35.3043 | -0.6214 | 3 | 2 | 19 | 66.4 |
CS(=O)(=O)CC1(O)CNC1 | CS(=O)(=O)CC1(O)CNC1 | true | CC(C)(C)CC1(C)CCC1 | C1CNC1 | 165.214 | 37.5303 | -1.6347 | 4 | 2 | 21 | 66.4 |
C=CC1CC2CC1S2(=O)=O | C=CC1CC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
OC1=C2C=CCN2SC1=O | O=c1sn2c(c1O)C=CC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)CC=C2 | 155.178 | 39.2778 | 0.6422 | 4 | 1 | 15 | 42.23 |
CC(CC=NO)S(N)(=O)=O | CC(CC=NO)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 37.4647 | -0.4865 | 4 | 2 | 20 | 92.75 | |
CC1=NN=CS(=O)(=O)CO1 | CC1=NN=CS(=O)(=O)CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=NN=COC1 | 162.17 | 36.4728 | -0.2494 | 5 | 0 | 16 | 68.09 |
CC1=C2C(=O)NSC2=CO1 | Cc1occ2s[nH]c(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2cocc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
CC(C(=C)C=C)S(O)(=O)=O | C=CC(=C)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 40.3476 | 1.0049 | 2 | 1 | 20 | 54.37 | |
CCC1C(N)S(=O)(=O)N1C | CCC1C(N)S(=O)(=O)N1C | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 38.7372 | -0.675 | 3 | 1 | 22 | 63.4 |
CC1=C(C=CO)C(=O)NS1 | Cc1s[nH]c(=O)c1C=CO | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 157.194 | 41.3395 | 1.27352 | 3 | 2 | 17 | 53.09 |
CN(C)C1=CN=C(S1)C=C | C=Cc1ncc(N(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.238 | 46.532 | 1.8521 | 3 | 0 | 20 | 16.13 |
CC1=CC=C(S1)C(=C)CN | C=C(CN)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 47.1444 | 2.02842 | 2 | 1 | 21 | 26.02 |
NC(=S)NC1=CCCOC1 | NC(=S)NC1=CCCOC1 | true | CC(C)CC1CCCCC1 | C1=CCOCC1 | 158.226 | 43.4401 | 0.1238 | 2 | 2 | 20 | 47.28 |
O=C1C2CC1S(=O)(=O)NN2 | O=C1C2CC1S(=O)(=O)NN2 | true | CC1C2CCC(C)(C)C1C2 | O=C1C2CC1S(=O)(=O)NN2 | 162.17 | 32.3912 | -1.866 | 4 | 2 | 16 | 75.27 |
NCC1=CC(N)=C(CN)S1 | NCc1cc(N)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.242 | 44.5142 | 0.2477 | 4 | 3 | 21 | 78.06 |
NC1=C(O)SN2CCN=C12 | NC1=C(O)SN2CCN=C12 | true | CC1CC2CCCC2C1C | C1=CC2=NCCN2S1 | 157.198 | 40.4412 | 0.0481 | 5 | 2 | 17 | 61.85 |
O=S1(=O)NC=CCC2CN12 | O=S1(=O)NC=CCC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NC=CCC2CN21 | 160.198 | 36.3065 | -0.5776 | 2 | 1 | 18 | 49.18 |
CN1N=C(CO)C(Cl)=C1C | Cc1c(Cl)c(CO)nn1C | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 160.604 | 38.8778 | 0.87422 | 3 | 1 | 19 | 38.05 |
CCC1=CCS(=O)(=O)C1C | CCC1=CCS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
OCCC1=NSN=C1C=C | C=Cc1nsnc1CCO | false | CCCC1CCCC1CC | c1cnsn1 | 156.21 | 40.7898 | 0.7159 | 4 | 1 | 18 | 46.01 |
C=C1COC2=C1C(=O)SN2 | C=C1COc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | C=C1COc2[nH]sc(=O)c21 | 155.178 | 39.4687 | 0.842 | 3 | 1 | 15 | 42.09 |
COC=CS(=O)(=O)N1CC1 | COC=CS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.38 |
O=S1(=O)OC2CC3NC2C13 | O=S1(=O)OC2CC3NC2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)OC2CC3NC2C31 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 55.4 |
O=S1(=O)NCCCCC=C1 | O=S1(=O)C=CCCCCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCCCN1 | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
CC1OCC2(CC2)S1(=O)=O | CC1OCC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)COCC12CC2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CCCC1CS(=O)(=O)C1O | CCCC1CS(=O)(=O)C1O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
OC1=CC=C(NCC=O)S1 | O=CCNc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 40.5375 | 1.0645 | 4 | 2 | 17 | 49.33 |
N#CC1=NC2=C(N1)SC=N2 | N#Cc1nc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2[nH]1 | 150.166 | 36.4807 | 0.89108 | 4 | 1 | 12 | 65.36 |
NC1=NSC(NCC=O)=C1 | Nc1cc(NCC=O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.198 | 41.0801 | 0.3361 | 5 | 2 | 17 | 68.01 |
CC(=C)COC1=CSC=C1 | C=C(C)COc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 154.234 | 44.628 | 2.703 | 2 | 0 | 20 | 9.23 |
NCC1CCOS(=O)(=O)N1 | NCC1CCOS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCCO1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CC1ON=CC=CS1(=O)=O | CC1ON=CC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CC=NOC1 | 161.182 | 37.0988 | 0.2769 | 4 | 0 | 17 | 55.73 |
C1CC2=C(OCO1)C=CS2 | c1cc2c(s1)CCOCO2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)CCOCO2 | 156.206 | 39.47 | 1.6571 | 3 | 0 | 18 | 18.46 |
CC#CC1=C(CO)N=CS1 | CC#Cc1scnc1CO | false | CCCC1CCCC1CC | c1cscn1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
OS(=O)(=O)C(=O)CC1CC1 | O=C(CC1CC1)S(=O)(=O)O | false | CC(CC1CC1)C(C)(C)C | C1CC1 | 164.182 | 33.8966 | 0.2009 | 3 | 1 | 18 | 71.44 |
OCC1CN(N=C)S1(=O)=O | C=NN1CC(CO)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 164.186 | 36.0486 | -1.3917 | 4 | 1 | 18 | 69.97 |
O=C1NNS(=O)(=O)C11CC1 | O=C1NNS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=C1NNS(=O)(=O)C12CC2 | 162.17 | 32.1632 | -1.5168 | 3 | 2 | 16 | 75.27 |
NC1=CN(O)C2=C1SN=C2 | Nc1cn(O)c2cnsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sncc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
C1OCC2=C(C=CS2)C=C1 | C1=Cc2ccsc2COC1 | false | C1CCC2CCCC2CC1 | C1=Cc2ccsc2COC1 | 152.218 | 43.009 | 2.2915 | 2 | 0 | 18 | 9.23 |
CS(=O)(=O)NC=CCC#N | CS(=O)(=O)NC=CCC#N | true | CCCCCCC(C)(C)C | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 | |
CC1C=CNS(=O)(=O)N1O | CC1C=CNS(=O)(=O)N1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)NC=CCN1 | 164.186 | 34.283 | -0.5722 | 3 | 2 | 18 | 69.64 |
CC1=C(OCC=O)C=CS1 | Cc1sccc1OCC=O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 40.615 | 1.63422 | 3 | 0 | 18 | 26.3 |
N=C1C=CSN1C1CNC1 | N=c1ccsn1C1CNC1 | false | CC1CCCC1C1CCC1 | N=c1ccsn1C1CNC1 | 155.226 | 40.0704 | 0.17337 | 4 | 2 | 19 | 40.81 |
CN1CS(=O)(=O)C1C(N)=N | CN1CS(=O)(=O)C1C(=N)N | false | CC(C)C1C(C)CC1(C)C | O=S1(=O)CNC1 | 163.202 | 37.2519 | -1.43383 | 4 | 2 | 19 | 87.25 |
CCC1CC2=C(C1)N=NS2 | CCC1Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C1Cc2nnsc2C1 | 154.238 | 41.098 | 1.6629 | 3 | 0 | 20 | 25.78 |
O=C1CS(=O)(=O)C2CN2N1 | O=C1CS(=O)(=O)C2CN2N1 | true | CC1CC2CC2C(C)(C)C1 | O=C1CS(=O)(=O)C2CN2N1 | 162.17 | 32.4235 | -1.9123 | 4 | 1 | 16 | 66.25 |
CN1CCC2=C1SC(=O)N2 | CN1CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)NCC2 | 156.21 | 41.9137 | 0.4287 | 3 | 1 | 18 | 36.1 |
OCCC1=CSC(CO)=N1 | OCCc1csc(CO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 38.8266 | 0.1702 | 4 | 2 | 19 | 53.35 |
CN1SC(=O)C(=N1)[N+]([O-])=O | Cn1nc([N+](=O)[O-])c(=O)s1 | false | CC1CC(C)C(C(C)C)C1 | O=c1cn[nH]s1 | 161.142 | 34.0094 | -0.25 | 6 | 0 | 13 | 78.03 |
O=S1(=O)CC=CC1CC#N | N#CCC1C=CCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
CC1NCC2NC(=S)NC12 | CC1NCC2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | S=C1NC2CNCC2N1 | 157.242 | 43.9101 | -0.807 | 2 | 3 | 21 | 36.09 |
O=S1(=O)CCC1CN1CC1 | O=S1(=O)CCC1CN1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)CCC1CN1CC1 | 161.226 | 38.6318 | -0.5109 | 3 | 0 | 21 | 37.15 |
CCC(N)C(=O)NC(N)=S | CCC(N)C(=O)NC(N)=S | true | CCC(C)C(C)CC(C)C | 161.23 | 43.1945 | -0.9165 | 3 | 3 | 21 | 81.14 | |
CCC(O)=CC1=CSC=C1 | CCC(O)=Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 45.2158 | 3.057 | 2 | 1 | 20 | 20.23 |
C=C1CNN=C2SNC=C12 | C=C1CNN=C2SNC=C12 | true | CC1CCCC2CCCC12 | C=C1CNN=C2SNC=C12 | 153.21 | 43.3874 | 0.5946 | 4 | 2 | 17 | 36.42 |
CNC1=C(OC=C1Cl)C#N | CNc1c(Cl)coc1C#N | false | CCC1CCC(C)C1CC | c1ccoc1 | 156.572 | 37.9797 | 1.84638 | 3 | 1 | 15 | 48.96 |
OCCC1=CS(=O)(=O)CC1 | O=S1(=O)C=C(CCO)CC1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 162.21 | 38.1896 | 0.0712 | 3 | 1 | 20 | 54.37 |
NC1=C2NC(=O)C2=C(N)S1 | Nc1sc(N)c2c1NC2=O | false | CC1CC(C)C2C(C)CC12 | O=C1Nc2cscc21 | 155.182 | 41.097 | 0.4782 | 4 | 3 | 15 | 81.14 |
NCC1=CCOS(=O)(=O)N1 | NCC1=CCOS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NC=CCO1 | 164.186 | 35.1449 | -1.3064 | 4 | 2 | 18 | 81.42 |
CN=C1CS(=O)(=O)C(=C)N1 | C=C1NC(=NC)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1NC(=N)CS1(=O)=O | 160.198 | 39.4215 | -0.4961 | 3 | 1 | 18 | 58.53 |
N1C=CC2=C(C=NS2)N=C1 | C1=Cc2sncc2N=CN1 | false | C1CCC2CCCC2CC1 | C1=Cc2sncc2N=CN1 | 151.194 | 42.4357 | 1.3768 | 4 | 1 | 15 | 37.28 |
CCN1C(=O)SC=C1OC | CCn1c(OC)csc1=O | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 159.21 | 40.805 | 0.9383 | 4 | 0 | 19 | 31.23 |
CCC(C)(O)S(=O)(=O)C#N | CCC(C)(O)S(=O)(=O)C#N | true | CCC(C)(C)C(C)(C)CC | 163.198 | 35.4476 | 0.00078 | 4 | 1 | 19 | 78.16 | |
CC1(C)CCS(=O)(=O)NN1 | CC1(C)CCS(=O)(=O)NN1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)CCCNN1 | 164.23 | 38.7542 | -0.4073 | 3 | 2 | 22 | 58.2 |
NC(=S)N(C=CC=C)N=C | C=CC=CN(N=C)C(N)=S | false | CCCCC(CC)C(C)C | 155.226 | 47.5104 | 0.8473 | 2 | 1 | 19 | 41.62 | |
O=S1(=O)CCC2CCOC12 | O=S1(=O)CCC2CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CCOC21 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CCC(=C)C1=CC(C)=CS1 | C=C(CC)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
CC(C1CC1C)S(N)(=O)=O | CC1CC1C(C)S(N)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 163.242 | 39.8402 | 0.3194 | 2 | 1 | 23 | 60.16 |
CC1C(=N)NC2=CSN=C12 | CC1C(=N)Nc2csnc21 | false | CC1CC2CCCC2C1C | N=C1Cc2nscc2N1 | 153.21 | 41.8784 | 1.64937 | 3 | 2 | 17 | 48.77 |
CC1NC2=C(N=CS2)C1C | CC1Nc2scnc2C1C | false | CC1CC2CCCC2C1C | c1nc2c(s1)NCC2 | 154.238 | 43.6137 | 2.0606 | 3 | 1 | 20 | 24.92 |
CCC1=C(Cl)C(OC)=CO1 | CCc1occ(OC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 160.6 | 39.648 | 2.504 | 2 | 0 | 19 | 22.37 |
CC(C)C(=C)NS(C)(=O)=O | C=C(NS(C)(=O)=O)C(C)C | false | CC(C)C(C)CC(C)(C)C | 163.242 | 41.9575 | 0.7053 | 2 | 1 | 23 | 46.17 | |
C(OC1=CC=CS1)C1CO1 | c1csc(OCC2CO2)c1 | false | C1CCC(CCC2CC2)C1 | c1csc(OCC2CO2)c1 | 156.206 | 39.554 | 1.5257 | 3 | 0 | 18 | 21.76 |
C=C1NS(=O)(=O)C2COC12 | C=C1NS(=O)(=O)C2COC12 | true | CC1CC(C)(C)C2CCC12 | C=C1NS(=O)(=O)C2COC12 | 161.182 | 34.7235 | -0.7995 | 3 | 1 | 17 | 55.4 |
CNCCN(C)C(=S)NC | CNCCN(C)C(=S)NC | true | CCCCC(C)C(C)CC | 161.274 | 48.2144 | -0.3581 | 2 | 2 | 25 | 27.3 | |
CC12CC(O1)C1=C2C=CS1 | CC12CC(O1)c1sccc12 | false | CC12CC(C1)C1CCCC12 | c1cc2c(s1)C1CC2O1 | 152.218 | 40.114 | 2.4383 | 2 | 0 | 18 | 9.23 |
NC(=O)N1CC2=NSC=C12 | NC(=O)N1Cc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1NC2 | 155.182 | 37.8804 | 0.5418 | 3 | 1 | 15 | 59.22 |
CCCC1=CSC(=N)N1C | CCCc1csc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 156.254 | 43.1397 | 1.51857 | 3 | 1 | 22 | 28.78 |
COC=NN1CS(=O)(=O)C1 | COC=NN1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
S=C1N2CC2C2CCNN12 | S=C1N2CC2C2CCNN12 | true | CC1C2CCCC2C2CC12 | S=C1N2CC2C2CCNN12 | 155.226 | 41.3387 | -0.452 | 2 | 1 | 19 | 18.28 |
NS(=O)(=O)C1C=NN2CC12 | NS(=O)(=O)C1C=NN2CC12 | true | CC(C)(C)C1CCC2CC21 | C1=NN2CC2C1 | 161.186 | 35.8812 | -1.6729 | 4 | 1 | 17 | 75.53 |
NC1=C(CC#C)SNC1=O | C#CCc1s[nH]c(=O)c1N | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 154.194 | 41.8891 | 0.1943 | 3 | 2 | 16 | 58.88 |
C=C1NC(=N)CS(=O)(=O)O1 | C=C1NC(=N)CS(=O)(=O)O1 | true | CC1CC(C)CC(C)(C)C1 | C=C1NC(=N)CS(=O)(=O)O1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
NC(=N)N1CC=CS1(=O)=O | N=C(N)N1CC=CS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.186 | 36.6799 | -0.96103 | 3 | 2 | 17 | 87.25 |
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