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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C(Cl)C=C(NC=N)S1 | N=CNc1cc(Cl)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 175.644 | 46.1478 | 2.00267 | 3 | 3 | 16 | 61.9 |
CCCC1=C(O)C(O)=CS1 | CCCc1scc(O)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.222 | 41.6436 | 2.1118 | 3 | 2 | 20 | 40.46 |
N#CCC1=CC=C(S1)C#N | N#CCc1ccc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 148.19 | 38.351 | 1.68586 | 3 | 0 | 14 | 47.58 |
ClC1=C2C=CNN2SC1=N | N=c1sn2[nH]ccc2c1Cl | false | CC1CC2CCCC2C1C | N=c1cc2cc[nH]n2s1 | 173.628 | 40.4894 | 1.46177 | 3 | 2 | 14 | 44.05 |
OCC1=C2CC=CC2=NS1 | OCc1snc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 153.206 | 40.7748 | 1.2047 | 3 | 1 | 17 | 33.12 |
C(CC1=CSC=C1)C1CO1 | c1cc(CCC2CO2)cs1 | false | C1CCC(CCC2CC2)C1 | c1cc(CCC2CO2)cs1 | 154.234 | 42.38 | 2.0795 | 2 | 0 | 20 | 12.53 |
CCC1=COCS(=O)(=O)O1 | CCC1=COCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COC=CO1 | 164.182 | 34.3308 | 0.5719 | 4 | 0 | 18 | 52.6 |
CC12CN1C(=S)NC=CC2 | CC12CC=CNC(=S)N1C2 | false | CC1CCCCC2(C)CC12 | S=C1NC=CCC2CN12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.04 |
NCC1CCS(=O)(=O)NC1 | NCC1CCS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCN1 | 164.23 | 38.9509 | -1.1156 | 3 | 2 | 22 | 72.19 |
CCCCN(O)C(=S)NN | CCCCN(O)C(=S)NN | true | CCCCC(C)C(C)CC | 163.246 | 43.3216 | 0.2259 | 3 | 3 | 23 | 61.52 | |
N=CNC1=CCCS1(=O)=O | N=CNC1=CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
OC1=C(CC#C)OC=C1Cl | C#CCc1occ(Cl)c1O | false | CCCC1CCC(C)C1C | c1ccoc1 | 156.568 | 37.9198 | 1.8143 | 2 | 1 | 15 | 33.37 |
CC1=NC(C)=C(OC=C)S1 | C=COc1sc(C)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 155.222 | 42.413 | 2.28224 | 3 | 0 | 19 | 22.12 |
CC1CC(=C)S(=O)(=O)N1O | C=C1CC(C)N(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCNS1(=O)=O | 163.198 | 35.7643 | 0.3133 | 3 | 1 | 19 | 57.61 |
CCC1=NC(CCO)=NS1 | CCc1nc(CCO)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 158.226 | 40.0768 | 0.6353 | 4 | 1 | 20 | 46.01 |
O=S1(=O)CCCNC1C#N | N#CC1NCCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCCNC1 | 160.198 | 35.8075 | -0.75582 | 4 | 1 | 18 | 69.96 |
OS(=O)(=O)C1=CC=CC=C1 | O=S(=O)(O)c1ccccc1 | false | CC(C)(C)C1CCCCC1 | c1ccccc1 | 158.178 | 36.2566 | 0.9333 | 2 | 1 | 16 | 54.37 |
O=CNC=CC1=CSC=N1 | O=CNC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.194 | 40.3477 | 0.8598 | 3 | 1 | 16 | 41.99 |
O=S1(=O)CC=CCC11CO1 | O=S1(=O)CC=CCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CC=CCC12CO2 | 160.194 | 36.2268 | 0.0876 | 3 | 0 | 18 | 46.67 |
CCS(=O)(=O)N(C)C(C)=N | CCS(=O)(=O)N(C)C(C)=N | true | CCC(C)(C)C(C)C(C)C | 164.23 | 40.6245 | 0.26507 | 3 | 1 | 22 | 61.23 | |
CN1C(=C)C(=O)NS1(=O)=O | C=C1C(=O)NS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | C=C1NS(=O)(=O)NC1=O | 162.17 | 33.9655 | -1.1935 | 3 | 1 | 16 | 66.48 |
C=CCCC1CNC(=S)N1 | C=CCCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC1CN(C1)C(=S)NC=O | CC1CN(C(=S)NC=O)C1 | false | CCCC(C)C1CC(C)C1 | C1CNC1 | 158.226 | 42.5347 | -0.031 | 2 | 1 | 20 | 32.34 |
CC(=O)CC1=C(C)SC=N1 | CC(=O)Cc1ncsc1C | false | CC(C)CC1CCCC1C | c1cscn1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
OCC#CCC1=NC=NS1 | OCC#CCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.4748 | 0.0763 | 4 | 1 | 16 | 46.01 |
CCCCC1=C(O)SC=C1 | CCCCc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.5958 | 2.7963 | 2 | 1 | 22 | 20.23 |
O=C1CC(O1)C1=CSN=C1 | O=C1CC(c2cnsc2)O1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2cnsc2)O1 | 155.178 | 35.564 | 1.1311 | 4 | 0 | 15 | 39.19 |
C#CC1=NNC2=CSN=C12 | C#Cc1n[nH]c2csnc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2csnc12 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
CC#CC1=NN(N)C(=O)S1 | CC#Cc1nn(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 155.182 | 39.0764 | -0.61 | 5 | 1 | 15 | 60.91 |
OS(=O)(=O)C1=CC=CCC1 | O=S(=O)(O)C1=CC=CCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCCC=C1 | 160.194 | 38.0056 | 1.1081 | 2 | 1 | 18 | 54.37 |
S=C1NOCCN1CC#C | C#CCN1CCONC1=S | false | CCCC1CCCCC1C | S=C1NCCON1 | 156.21 | 42.0917 | -0.2587 | 2 | 1 | 18 | 24.5 |
C=NNCC1OCS1(=O)=O | C=NNCC1OCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)COC1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
CNCC1=NSC(CO)=C1 | CNCc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 158.226 | 40.8005 | 0.3548 | 4 | 2 | 20 | 45.15 |
CC(N)=C(C)S(=O)(=O)NN | CC(N)=C(C)S(=O)(=O)NN | true | CCC(C)(C)C(C)C(C)C | 165.218 | 38.8043 | -1.0104 | 4 | 3 | 21 | 98.21 | |
CNCC1=CSC(N1)=NC | CN=c1[nH]c(CNC)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.9204 | 0.3261 | 3 | 2 | 21 | 40.18 |
CCC=CCC1=CSC=N1 | CCC=CCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
CCS(=O)(=O)NC=NC=N | CCS(=O)(=O)NC=NC=N | true | CCCCCC(C)(C)CC | 163.202 | 39.8722 | -0.43893 | 3 | 2 | 19 | 82.38 | |
C=C1CNCC2=C1N=NS2 | C=C1CNCc2snnc21 | false | CC1CCCC2CCCC12 | C=C1CNCc2snnc21 | 153.21 | 40.6497 | 0.6545 | 4 | 1 | 17 | 37.81 |
CC1=NC(=NS1)C(=C)C=C | C=CC(=C)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 152.222 | 43.877 | 2.04572 | 3 | 0 | 18 | 25.78 |
CC(NCS(O)(=O)=O)C=C | C=CC(C)NCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 165.214 | 39.2103 | -0.0042 | 3 | 2 | 21 | 66.4 | |
NC1=CSC(COC=O)=C1 | Nc1csc(COC=O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 39.5844 | 1.0033 | 4 | 1 | 17 | 52.32 |
COC1=C2SC=CC2=CO1 | COc1occ2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2cocc2s1 | 154.19 | 40.643 | 2.5029 | 3 | 0 | 16 | 22.37 |
NN1C=CC2=C1SC=C2O | Nn1ccc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
CCOS(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 166.202 | 36.7692 | -0.4131 | 4 | 1 | 20 | 72.63 | |
NCC1=NC2=C(O1)SC=C2 | NCc1nc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
S=C1NCC(CC2CO2)N1 | S=C1NCC(CC2CO2)N1 | true | CC1CCC(CC2CC2)C1 | S=C1NCC(CC2CO2)N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 36.59 |
CCC1=NSC=C1COC | CCc1nscc1COC | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.205 | 1.8519 | 3 | 0 | 21 | 22.12 |
CN=C1NSC(CC=C)=N1 | C=CCc1nc(=NC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 155.226 | 41.8527 | 0.7302 | 3 | 1 | 19 | 41.04 |
CC=C(C)C1=C(C)N=CS1 | CC=C(C)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
NC1CN(O)C(=S)NC=C1 | NC1C=CNC(=S)N(O)C1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 159.214 | 41.3416 | -0.5933 | 3 | 3 | 19 | 61.52 |
NC1=CC(Cl)=C(O1)C1CO1 | Nc1cc(Cl)c(C2CO2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(C2CO2)c1 | 159.572 | 36.8234 | 1.5865 | 3 | 1 | 16 | 51.69 |
CNCC1=CSN(C)C1=O | CNCc1csn(C)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 158.226 | 42.3237 | 0.1662 | 4 | 1 | 20 | 34.03 |
CN=C1CC(C)S(=O)(=O)N1 | CN=C1CC(C)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1CCS(=O)(=O)N1 | 162.214 | 39.4935 | -0.2737 | 3 | 1 | 20 | 58.53 |
CN(NCCN)S(C)(=O)=O | CN(NCCN)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.234 | 39.6639 | -1.6589 | 4 | 2 | 23 | 75.43 | |
OC1=C2CCCNC2=CS1 | Oc1scc2c1CCCN2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCN2 | 155.222 | 42.7945 | 1.8118 | 3 | 2 | 19 | 32.26 |
CCC(=C)OC1=NN=CS1 | C=C(CC)Oc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
CNC(=S)NC1=CCNC1 | CNC(=S)NC1=CCNC1 | true | CCC(C)CC1CCCC1 | C1=CCNC1 | 157.242 | 45.7461 | -0.4326 | 2 | 3 | 21 | 36.09 |
O=C1NSC(CCC#C)=N1 | C#CCCc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
COC=C1CCS(=O)(=O)C1 | COC=C1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)C1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
CC1=C(N)C2=C(S1)C=CS2 | Cc1sc2ccsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sccc2s1 | 169.274 | 48.8514 | 2.85342 | 3 | 1 | 17 | 26.02 |
NCC=CN1CCS1(=O)=O | NCC=CN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 162.214 | 38.6872 | -0.8958 | 3 | 1 | 20 | 63.4 |
CC(=N)N(N)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)C(C)=N | false | CCC(C)(C)C(C)C(C)C | 161.186 | 37.1799 | -0.92023 | 4 | 2 | 17 | 87.25 | |
OCC1=C2NCCC2=NS1 | OCc1snc2c1NCC2 | false | CCC1CCC2CCCC12 | c1snc2c1NCC2 | 156.21 | 40.2305 | 0.6034 | 4 | 2 | 18 | 45.15 |
COCC1=CC(Cl)=C(N)S1 | COCc1cc(Cl)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 177.656 | 44.4544 | 2.1301 | 3 | 1 | 18 | 35.25 |
CN(C1CC1)C1=CSC=C1 | CN(c1ccsc1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1cc(NC2CC2)cs1 | 153.25 | 45.744 | 2.3467 | 2 | 0 | 21 | 3.24 |
OS(=O)(=O)C12CCCC1O2 | O=S(=O)(O)C12CCCC1O2 | false | CC(C)(C)C12CCCC1C2 | C1CC2OC2C1 | 164.182 | 33.0036 | 0.1532 | 3 | 1 | 18 | 66.9 |
O=C1SNC(C#N)=C1C#C | C#Cc1c(C#N)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 150.162 | 37.5897 | 0.28938 | 3 | 1 | 12 | 56.65 |
CS(=O)(=O)C1=CCC(=C)O1 | C=C1CC=C(S(C)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
OC1=CSC=C1COC=C | C=COCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 40.9698 | 2.1138 | 3 | 1 | 18 | 29.46 |
CCNNC(=S)N1CC1C | CCNNC(=S)N1CC1C | true | CCCCC(C)C1CC1C | C1CN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.07 |
CC1=C(CC#C)SC(N)=C1 | C#CCc1sc(N)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 151.234 | 46.0054 | 1.81442 | 2 | 1 | 19 | 26.02 |
CN=C(C)N(C=C)C(N)=S | C=CN(C(N)=S)C(C)=NC | false | CCC(C)C(CC)C(C)C | 157.242 | 47.8544 | 0.7237 | 2 | 1 | 21 | 41.62 | |
CN1C(=O)C2=C(C)SC=C12 | Cc1scc2c1C(=O)N2C | false | CC1CCC2C(C)C(C)C12 | O=C1Nc2cscc21 | 153.206 | 41.7895 | 1.64652 | 2 | 0 | 17 | 20.31 |
CN1C(CC=O)CNC1=S | CN1C(=S)NCC1CC=O | false | CCCC1CCC(C)C1C | S=C1NCCN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
CN1CC=C(NC1=S)C#C | C#CC1=CCN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 152.222 | 45.2797 | 0.3234 | 1 | 1 | 18 | 15.27 |
NN(CCOC=C)C(N)=S | C=COCCN(N)C(N)=S | false | CCCCCC(C)C(C)C | 161.23 | 43.8278 | -0.4342 | 3 | 2 | 21 | 64.51 | |
CN1N(C=C)C(=N)SC1=O | C=Cn1c(=N)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | N=c1[nH][nH]c(=O)s1 | 157.198 | 39.7917 | -0.17173 | 5 | 1 | 17 | 50.78 |
NC12CC1NC(=S)N1CC21 | NC12CC1NC(=S)N1CC12 | false | CC1CC2CC2(C)C2CC12 | S=C1NC2CC2C2CN12 | 155.226 | 41.5511 | -0.9715 | 2 | 2 | 19 | 41.06 |
CC(=C)C1=NS(=O)(=O)N=C1 | C=C(C)C1=NS(=O)(=O)N=C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 158.182 | 39.6608 | 0.3327 | 2 | 0 | 16 | 58.86 |
CC1CCC2=CSN=C2N1 | CC1CCc2csnc2N1 | false | CC1CCC2CCCC2C1 | c1snc2c1CCCN2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
CC(C)(C)C1=CSC(=N)N1 | CC(C)(C)c1csc(=N)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | N=c1[nH]ccs1 | 156.254 | 43.2244 | 1.85317 | 2 | 2 | 22 | 39.64 |
CC1NCS(=O)(=O)OC=C1 | CC1C=COS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCC=CO1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 55.4 |
NN=CC#CCS(N)(=O)=O | NN=CC#CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 161.186 | 38.4296 | -1.7772 | 4 | 2 | 17 | 98.54 | |
CCC1=NC2=C(S1)N=CS2 | CCc1nc2scnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2s1 | 170.262 | 44.67 | 2.3152 | 4 | 0 | 16 | 25.78 |
CC=CC1=NC=CC=C1Cl | CC=Cc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 153.612 | 43.955 | 2.7681 | 1 | 0 | 18 | 12.89 |
CCC1(C)OC2=NSC=C12 | CCC1(C)Oc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CO2 | 155.222 | 40.385 | 2.1607 | 3 | 0 | 19 | 22.12 |
NS(=O)(=O)C#CC(O)C#C | C#CC(O)C#CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 159.166 | 35.723 | -1.7701 | 3 | 2 | 15 | 80.39 | |
C=CC(=O)N=C1NSC=N1 | C=CC(=O)N=c1ncs[nH]1 | false | CCC(C)CC1CCCC1 | N=c1ncs[nH]1 | 155.182 | 37.2317 | 0.0845 | 3 | 1 | 15 | 58.11 |
NC(=S)NC1(CC1O)C=C | C=CC1(NC(N)=S)CC1O | false | CCC1(CC(C)C)CC1C | C1CC1 | 158.226 | 43.4729 | -0.491 | 2 | 3 | 20 | 58.28 |
CN1C(C)=CC2=C1SN=C2 | Cc1cc2cnsc2n1C | false | CC1CC2CCCC2C1C | c1cc2cnsc2[nH]1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
NS(=O)(=O)NC1=CCNC1 | NS(=O)(=O)NC1=CCNC1 | true | CC(C)(C)CC1CCCC1 | C1=CCNC1 | 163.202 | 37.1956 | -1.7334 | 3 | 3 | 19 | 84.22 |
CC1=NSC(CCN)=C1O | Cc1nsc(CCN)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 41.2742 | 0.65832 | 4 | 2 | 20 | 59.14 |
CC1=C(N=CS1)C1CNC1 | Cc1scnc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1nc(C2CNC2)cs1 | 154.238 | 42.4617 | 1.13832 | 3 | 1 | 20 | 24.92 |
C=CC1=C2N=CSC2=NN1 | C=Cc1[nH]nc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2c[nH]nc2s1 | 151.194 | 41.8567 | 1.6624 | 3 | 1 | 15 | 41.57 |
OC12COC1C=CS2(=O)=O | O=S1(=O)C=CC2OCC21O | false | CC1(C)CCC2CCC21C | O=S1(=O)C=CC2OCC21 | 162.166 | 32.7496 | -0.9841 | 4 | 1 | 16 | 63.6 |
CC1OC2=CSC(C#N)=C12 | CC1Oc2csc(C#N)c21 | false | CCC1CCC2CC(C)C12 | c1scc2c1CO2 | 151.19 | 38.077 | 2.07318 | 3 | 0 | 15 | 33.02 |
C=CC1OCC2=NSC=C12 | C=CC1OCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 153.206 | 39.841 | 1.9004 | 3 | 0 | 17 | 22.12 |
OC1CC1CS(=O)(=O)C#N | N#CS(=O)(=O)CC1CC1O | false | CCC(C)(C)CC1CC1C | C1CC1 | 161.182 | 33.5136 | -0.73692 | 4 | 1 | 17 | 78.16 |
CC1CC(=O)C2=CSN=C12 | CC1CC(=O)c2csnc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2nscc21 | 153.206 | 39.4765 | 1.833 | 3 | 0 | 17 | 29.96 |
CC(C)OC(=C)S(C)(=O)=O | C=C(OC(C)C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 |
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