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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1CCS(=O)(=O)CC1 | CNC1CCS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
NC1C2CC2C2=CSN=C12 | NC1c2nscc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1C1CC1C2 | 152.222 | 39.8904 | 1.26 | 3 | 1 | 18 | 38.91 |
CN(C)N1SC(=O)C=C1N | CN(C)n1sc(=O)cc1N | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 159.214 | 43.0564 | -0.3104 | 5 | 1 | 19 | 51.26 |
CCC1=CCCOS1(=O)=O | CCC1=CCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
OC1=CSC2=NNCCN12 | OC1=CSC2=NNCCN12 | true | CC1CCC2CCCCC12 | C1=CN2CCNN=C2S1 | 157.198 | 40.4465 | 0.2663 | 5 | 2 | 17 | 47.86 |
CS(=O)(=O)OCC1(O)CC1 | CS(=O)(=O)OCC1(O)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
ClC1=CN2C(=N)COC2=C1 | N=C1COc2cc(Cl)cn21 | false | CC1CC2CCC(C)C2C1 | N=C1COc2cccn21 | 156.572 | 38.0617 | 1.35927 | 3 | 1 | 15 | 38.01 |
CC1=CN=CNOS1(=O)=O | CC1=CN=CNOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CN=CNO1 | 162.17 | 35.3895 | -0.2594 | 5 | 1 | 16 | 67.76 |
CC1(CCC1=O)NC(N)=S | CC1(NC(N)=S)CCC1=O | false | CC(C)CC1(C)CCC1C | O=C1CCC1 | 158.226 | 42.5671 | -0.0588 | 2 | 2 | 20 | 55.12 |
CC1=CC(=O)C=NC=C1Cl | Cc1cc(=O)cncc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1ccccnc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
CNCCC1=C(C)N=CS1 | CNCCc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 156.254 | 44.4817 | 1.21342 | 3 | 1 | 22 | 24.92 |
NC(=S)NC1=NC2CC2O1 | NC(=S)NC1=NC2CC2O1 | true | CC(C)CC1CC2CC2C1 | C1=NC2CC2O1 | 157.198 | 40.6341 | -0.6533 | 3 | 2 | 17 | 59.64 |
NN=CC1=NSC=C1C#C | C#Cc1csnc1C=NN | false | CCCC1CCCC1CC | c1cnsc1 | 151.194 | 41.8304 | 0.417 | 4 | 1 | 15 | 51.27 |
OC(C=C)C1CS(=O)(=O)N1 | C=CC(O)C1CS(=O)(=O)N1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 163.198 | 36.9143 | -1.1651 | 3 | 2 | 19 | 66.4 |
O=S1(=O)CC2(CC2)C2CC12 | O=S1(=O)CC2(CC2)C2CC21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)CC2(CC2)C2CC21 | 158.222 | 37.3488 | 0.5835 | 2 | 0 | 20 | 34.14 |
CCC1=C(O)C(C)=C(N)S1 | CCc1sc(N)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.238 | 44.5112 | 1.90672 | 3 | 2 | 21 | 46.25 |
C=CC=CC1=NNC(=O)S1 | C=CC=Cc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
OC1C=CC2NC1S2(=O)=O | O=S1(=O)C2C=CC(O)C1N2 | false | CC1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1N2 | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 66.4 |
CN1CC2CC2(O)S1(=O)=O | CN1CC2CC2(O)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NCC2CC21 | 163.198 | 34.6066 | -1.0299 | 3 | 1 | 19 | 57.61 |
NC1=CC=C(NC2CC2)S1 | Nc1ccc(NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(NC2CC2)c1 | 154.238 | 45.3761 | 1.9046 | 3 | 2 | 20 | 38.05 |
CCN(C)C(=S)N(C)CC | CCN(C)C(=S)N(C)CC | true | CCC(C)C(C)C(C)CC | 160.286 | 49.206 | 1.1747 | 1 | 0 | 26 | 6.48 | |
CCC1CCOS(=O)(=O)N1 | CCC1CCOS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCCO1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CCC1OC1S(=O)(=O)C#C | C#CS(=O)(=O)C1OC1CC | false | CCC1CC1C(C)(C)CC | C1CO1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 46.67 |
OC1C(C#C)C(O)S1(=O)=O | C#CC1C(O)S(=O)(=O)C1O | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCC1 | 162.166 | 33.2564 | -1.699 | 4 | 2 | 16 | 74.6 |
CC1OC(C)C2=NSN=C12 | CC1OC(C)c2nsnc21 | false | CC1CC(C)C2CCCC12 | C1OCc2nsnc21 | 156.21 | 37.824 | 1.6903 | 4 | 0 | 18 | 35.01 |
CCC(=C)CC1=NSN=C1 | C=C(CC)Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
CC(=O)NC1=CC(C)=CS1 | CC(=O)Nc1cc(C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.3597 | 2.01492 | 2 | 1 | 19 | 29.1 |
ClC1=CC=NN(C=N)C1=O | N=Cn1nccc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cccn[nH]1 | 157.56 | 37.6887 | 0.35187 | 4 | 1 | 14 | 58.74 |
O=S1(=O)CC2CC3OC3C12 | O=S1(=O)CC2CC3OC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)CC2CC3OC3C21 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 46.67 |
C=CC1CS(=O)(=O)C(=O)N1 | C=CC1CS(=O)(=O)C(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=C1NCCS1(=O)=O | 161.182 | 36.3035 | -0.321 | 3 | 1 | 17 | 63.24 |
CS(=O)(=O)CC#CC(N)=O | CS(=O)(=O)CC#CC(N)=O | true | CC(C)CCCC(C)(C)C | 161.182 | 36.6812 | -1.4803 | 3 | 1 | 17 | 77.23 | |
C=C1CCCC2=NSN=C12 | C=C1CCCc2nsnc21 | false | CC1CCCC2CCCC12 | C=C1CCCc2nsnc21 | 152.222 | 41.881 | 1.8876 | 3 | 0 | 18 | 25.78 |
CNCC=CC1=NSN=C1 | CNCC=Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 155.226 | 42.8697 | 0.7707 | 4 | 1 | 19 | 37.81 |
CC1=NC2=NSC=C2C=N1 | Cc1ncc2csnc2n1 | false | CC1CCC2CCCC2C1 | c1ncc2csnc2n1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CCC(=CCO)S(C)(=O)=O | CCC(=CCO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
CC(N)C1=NSC(C)=C1C | Cc1snc(C(C)N)c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 156.254 | 44.1904 | 1.77964 | 3 | 1 | 22 | 38.91 |
N#CCNNC1=NSC=C1 | N#CCNNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.198 | 39.3524 | 0.58318 | 5 | 2 | 16 | 60.74 |
CCC(C)C1=C(N)C=CS1 | CCC(C)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.266 | 47.4374 | 2.8438 | 2 | 1 | 23 | 26.02 |
CC(CCC#N)S(N)(=O)=O | CC(CCC#N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.214 | 37.4162 | -0.03282 | 3 | 1 | 20 | 83.95 | |
CC=CC(O)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)C=CC | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 | |
CC(=C)OC1=C(Cl)C=CN1 | C=C(C)Oc1[nH]ccc1Cl | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 157.6 | 41.2447 | 2.5805 | 1 | 1 | 18 | 25.02 |
NC1=CN(C=N)C(O)=C1Cl | N=Cn1cc(N)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.576 | 39.7009 | 0.88447 | 4 | 3 | 16 | 75.03 |
C#CCC1OC2=CSC=C12 | C#CCC1Oc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CO2 | 150.202 | 41.138 | 2.2049 | 2 | 0 | 16 | 9.23 |
CC(=C)C1=C(SC=C1)C#C | C#Cc1sccc1C(=C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 148.23 | 46.962 | 2.7625 | 1 | 0 | 18 | 0 |
CC(=O)NCC1=NC=CS1 | CC(=O)NCc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 156.21 | 39.6347 | 0.7792 | 3 | 1 | 18 | 41.99 |
CCN(C=C)C(=S)N(C)O | C=CN(CC)C(=S)N(C)O | false | CCC(CC)C(C)C(C)C | 160.242 | 44.7245 | 1.0577 | 2 | 1 | 22 | 26.71 | |
OCC1COC2=C1C=CS2 | OCC1COc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 156.206 | 39.6408 | 1.2164 | 3 | 1 | 18 | 29.46 |
ON1C2C(NC1=S)C2C=C | C=CC1C2NC(=S)N(O)C12 | false | CCC1C2CC(C)C(C)C12 | S=C1NC2CC2N1 | 156.21 | 40.6222 | 0.1187 | 2 | 2 | 18 | 35.5 |
CC1CNC(C)(C)S1(=O)=O | CC1CNC(C)(C)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CC1=C(SC(C=O)=N1)C#N | Cc1nc(C=O)sc1C#N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.178 | 36.9535 | 1.1357 | 4 | 0 | 14 | 53.75 |
CC1=CN2N=CSC2=NC1 | CC1=CN2N=CSC2=NC1 | true | CC1CCC2CCCC2C1 | C1=CN2N=CSC2=NC1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CC(C)NCC1=NN=CS1 | CC(C)NCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 157.242 | 41.8847 | 1.0361 | 4 | 1 | 21 | 37.81 |
O=S1(=O)CC=CN1N1CC1 | O=S1(=O)CC=CN1N1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CC=CN1N1CC1 | 160.198 | 36.3388 | -0.6239 | 3 | 0 | 18 | 40.39 |
CC1=NCCON1C(N)=S | CC1=NCCON1C(N)=S | true | CC(C)C1CCCCC1C | C1=NCCON1 | 159.214 | 42.5524 | -0.1044 | 3 | 1 | 19 | 50.85 |
ClC1=CN(NC1=O)C1CC1 | O=c1[nH]n(C2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | O=c1ccn(C2CC2)[nH]1 | 158.588 | 38.3337 | 1.1647 | 2 | 1 | 17 | 37.79 |
CNC1=C(SC=N1)C(C)N | CNc1ncsc1C(C)N | false | CCC1CCCC1C(C)C | c1cscn1 | 157.242 | 44.2631 | 1.2045 | 4 | 2 | 21 | 50.94 |
CCC(C#N)S(=O)(=O)NC | CCC(C#N)S(=O)(=O)NC | true | CCC(CC)C(C)(C)CC | 162.214 | 37.6715 | -0.16222 | 3 | 1 | 20 | 69.96 | |
NN(C=N)C1=C(O)SC=C1 | N=CN(N)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 41.4339 | 0.74087 | 4 | 3 | 17 | 73.34 |
NC(C#C)C1=NC(=O)NS1 | C#CC(N)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 155.182 | 38.4961 | -0.5356 | 4 | 2 | 15 | 71.77 |
C1CC2OC1C1=C2N=CS1 | c1nc2c(s1)C1CCC2O1 | false | C1CC2C3CCC(C3)C2C1 | c1nc2c(s1)C1CCC2O1 | 153.206 | 37.915 | 2.0493 | 3 | 0 | 17 | 22.12 |
C=CN1C(=C)C2CN2C1=S | C=CN1C(=C)C2CN2C1=S | true | CCC1C(C)C2CC2C1C | C=C1NC(=S)N2CC12 | 152.222 | 44.268 | 0.9283 | 1 | 0 | 18 | 6.25 |
CC1(CCO)NCS1(=O)=O | CC1(CCO)NCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CNC1 | 165.214 | 37.0303 | -0.9395 | 4 | 2 | 21 | 66.4 |
CCC1(C)CS(=O)(=O)C1C | CCC1(C)CS(=O)(=O)C1C | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
C=CC1CNC(=S)NC=N1 | C=CC1CNC(=S)NC=N1 | true | CCC1CCCC(C)CC1 | S=C1NC=NCCN1 | 155.226 | 46.2134 | 0.047 | 2 | 2 | 19 | 36.42 |
CC1OC1C1=C(C)N=CS1 | Cc1ncsc1C1OC1C | false | CC1CCCC1C1CC1C | c1ncc(C2CO2)s1 | 155.222 | 40.139 | 1.91132 | 3 | 0 | 19 | 25.42 |
N=C1N=C2SC=CN2C1=O | N=C1N=C2SC=CN2C1=O | true | CC1CC2CCCC2C1C | N=C1N=C2SC=CN2C1=O | 153.166 | 38.7387 | 0.37987 | 3 | 1 | 13 | 56.52 |
CC1(CC=CO1)S(C)(=O)=O | CC1(S(C)(=O)=O)CC=CO1 | false | CC(C)(C)C1(C)CCCC1 | C1=COCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1ON=CS(=O)(=O)C1C | CC1ON=CS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=NOCC1 | 163.198 | 37.4208 | 0.1517 | 4 | 0 | 19 | 55.73 |
NC1=C(N)C=C(CC#C)S1 | C#CCc1cc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 152.222 | 45.6808 | 1.0882 | 3 | 2 | 18 | 52.04 |
NC(=N)CC1=C(N)C=CS1 | N=C(N)Cc1sccc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.226 | 44.3495 | 0.80877 | 3 | 3 | 19 | 75.89 |
NCC(O)CCS(N)(=O)=O | NCC(O)CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 168.218 | 37.6524 | -2.0154 | 4 | 3 | 22 | 106.41 | |
C=C1CC=CCS(=O)(=O)C1 | C=C1CC=CCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CC=CCS(=O)(=O)C1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
CC1(N)CCN(C1)C(N)=S | CC1(N)CCN(C(N)=S)C1 | false | CC(C)C1CCC(C)(C)C1 | C1CCNC1 | 159.258 | 45.5678 | -0.3469 | 2 | 2 | 23 | 55.28 |
COCC(N)C1=NN=CS1 | COCC(N)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 159.214 | 38.7134 | 0.1843 | 5 | 1 | 19 | 61.03 |
COCS(=O)(=O)CC(C)=O | COCS(=O)(=O)CC(C)=O | true | CCCC(C)(C)CC(C)C | 166.198 | 36.3438 | -0.4059 | 4 | 0 | 20 | 60.44 | |
CC1=CCC2=C(C1)SN=C2 | CC1=CCc2cnsc2C1 | false | CC1CCC2CCCC2C1 | C1=CCc2sncc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
NC1=CSC(N)=C1CCO | Nc1csc(N)c1CCO | false | CCCC1C(C)CCC1C | c1ccsc1 | 158.226 | 43.9336 | 0.4473 | 4 | 3 | 20 | 72.27 |
CC(N)C1=CSC(=N)N1C | CC(N)c1csc(=N)n1C | false | CC(C)C1CCC(C)C1C | N=c1[nH]ccs1 | 157.242 | 41.7471 | 0.58577 | 4 | 2 | 21 | 54.8 |
CC12CS(=O)(=O)C1C=CO2 | CC12CS(=O)(=O)C1C=CO2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2OC=CC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CN1SC(O)=C2CNN=C12 | CN1SC(O)=C2CNN=C21 | false | CC1CC(C)C2CCCC12 | C1=C2CNN=C2NS1 | 157.198 | 40.4465 | 0.2663 | 5 | 2 | 17 | 47.86 |
COC1CC2=CSC=C2O1 | COC1Cc2cscc2O1 | false | CCC1CC2CCCC2C1 | c1scc2c1CCO2 | 156.206 | 39.448 | 1.6555 | 3 | 0 | 18 | 18.46 |
CC(C)(O)C(=C)S(O)(=O)=O | C=C(C(C)(C)O)S(=O)(=O)O | false | CC(C(C)(C)C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
CN1C(CN(N)C1=S)C=C | C=CC1CN(N)C(=S)N1C | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 157.242 | 45.2394 | -0.053 | 2 | 1 | 21 | 32.5 |
CN1C=C(Cl)C=C(N)C1=O | Cn1cc(Cl)cc(N)c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 158.588 | 41.1054 | 0.6209 | 3 | 1 | 17 | 48.02 |
CC(=CNS(C)(=O)=O)C#C | C#CC(C)=CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
CC(=N)NS(=O)(=O)CCO | CC(=N)NS(=O)(=O)CCO | true | CCCC(C)(C)CC(C)C | 166.202 | 37.409 | -1.10473 | 4 | 3 | 20 | 90.25 | |
CNC1=NOC(NC)=C1Cl | CNc1noc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 161.592 | 40.6064 | 1.4114 | 4 | 2 | 18 | 50.09 |
C1CC=CC2=C(C1)C=NS2 | C1=Cc2sncc2CCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2sncc2CCC1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
CN=C1N(C)C=NC=C1Cl | CN=c1c(Cl)cncn1C | false | CCC1C(C)CCCC1C | N=c1ccnc[nH]1 | 157.604 | 39.705 | 0.604 | 3 | 0 | 18 | 30.18 |
CC=C1CC2=C(O1)SN=N2 | CC=C1Cc2nnsc2O1 | false | CCC1CC2CCCC2C1 | C=C1Cc2nnsc2O1 | 154.194 | 37.998 | 1.3768 | 4 | 0 | 16 | 35.01 |
ClC1=CSN=C1C1CCC1 | Clc1csnc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)ns1 | 173.668 | 43.716 | 3.064 | 2 | 0 | 18 | 12.89 |
C=C1COC(=N)NS1(=O)=O | C=C1COC(=N)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1COC(=N)NS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC1C2C(C)S(=O)(=O)CN12 | CC1C2C(C)S(=O)(=O)CN12 | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CN2C1 | 161.226 | 38.3378 | -0.1665 | 3 | 0 | 21 | 37.15 |
CC=CS(=O)(=O)CCC=O | CC=CS(=O)(=O)CCC=O | true | CCCCC(C)(C)CCC | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CC1=C(C#C)C(=N)N(N)S1 | C#Cc1c(C)sn(N)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 153.21 | 40.9861 | 0.03259 | 4 | 2 | 17 | 54.8 |
CC1OS(=O)(=O)C(C=O)=C1 | CC1C=C(C=O)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCO1 | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
CNN1N=CC(Cl)=C1CO | CNn1ncc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 161.592 | 38.4445 | 0.2021 | 4 | 2 | 18 | 50.08 |
CC1NC1S(=O)(=O)C1CC1 | CC1NC1S(=O)(=O)C1CC1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CN1 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 56.08 |
CC1CC(O1)S(=O)(=O)C=C | C=CS(=O)(=O)C1CC(C)O1 | false | CCC(C)(C)C1CC(C)C1 | C1COC1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
NC1=C(Cl)C=NC(=O)C=N1 | Nc1ncc(=O)ncc1Cl | false | CC1CCC(C)C(C)CC1 | O=c1cncccn1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
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