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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1C2CN1C1=C(O2)C=NS1 | c1nsc2c1OC1CN2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nsc2c1OC1CN2C1 | 154.194 | 38.743 | 0.7241 | 4 | 0 | 16 | 25.36 |
OC1C2CCC2CS1(=O)=O | O=S1(=O)CC2CCC2C1O | false | CC1C2CCC2CC1(C)C | O=S1(=O)CC2CCC2C1 | 162.21 | 36.0076 | -0.2406 | 3 | 1 | 20 | 54.37 |
NS(=O)(=O)N=CN1CCC1 | NS(=O)(=O)N=CN1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 163.202 | 37.7892 | -1.0761 | 2 | 1 | 19 | 75.76 |
OCCNNC(=S)N1CC1 | OCCNNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 161.23 | 42.3952 | -1.3266 | 3 | 3 | 21 | 47.3 |
CC(CC=C)S(=O)(=O)C=C | C=CCC(C)S(=O)(=O)C=C | false | CCCC(C)C(C)(C)CC | 160.238 | 43.3928 | 1.5093 | 2 | 0 | 22 | 34.14 | |
OC1(CCCS1(=O)=O)C=C | C=CC1(O)CCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CON1C=C(Cl)C(C=C)=N1 | C=Cc1nn(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 158.588 | 39.832 | 1.2379 | 3 | 0 | 17 | 27.05 |
CCC(C)(C)S(=O)(=O)C#N | CCC(C)(C)S(=O)(=O)C#N | true | CCC(C)(C)C(C)(C)CC | 161.226 | 38.9028 | 1.07088 | 3 | 0 | 21 | 57.93 | |
CC1=C2CCNCC2=CS1 | Cc1scc2c1CCNC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCNC2 | 153.25 | 44.4667 | 1.70222 | 2 | 1 | 21 | 12.03 |
CC1C(CN)C1NC(N)=S | CC1C(CN)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 159.258 | 45.4175 | -0.5872 | 2 | 3 | 23 | 64.07 |
ClC1=CC2=C(CC2)NC1=O | O=c1[nH]c2c(cc1Cl)CC2 | false | CC1CC2CCC2CC1C | O=c1ccc2c([nH]1)CC2 | 155.584 | 39.4807 | 1.1269 | 1 | 1 | 16 | 32.86 |
NN1CCC(=C)NS1(=O)=O | C=C1CCN(N)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CCNS(=O)(=O)N1 | 163.202 | 36.7059 | -1.0861 | 3 | 2 | 19 | 75.43 |
CC1=CC(Cl)=C(S1)C(N)=N | Cc1cc(Cl)c(C(=N)N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 174.656 | 45.0821 | 1.99399 | 2 | 2 | 17 | 49.87 |
CCS(=O)(=O)C1CC(=O)C1 | CCS(=O)(=O)C1CC(=O)C1 | true | CCC(C)(C)C1CC(C)C1 | O=C1CCC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CC1=NN2C(=O)CN=C2S1 | CC1=NN2C(=O)CN=C2S1 | true | CC1CC2CCC(C)C2C1 | O=C1CN=C2SC=NN12 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
CC1=C(NC(N)=N)SC=C1 | Cc1ccsc1NC(=N)N | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.226 | 44.5928 | 1.36189 | 2 | 3 | 19 | 61.9 |
CN(CCN)C1=NSC=C1 | CN(CCN)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.242 | 44.4384 | 0.538 | 4 | 1 | 21 | 42.15 |
NS(=O)(=O)C(=CC#N)C#C | C#CC(=CC#N)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 156.166 | 35.6362 | -0.68442 | 3 | 1 | 14 | 83.95 | |
CC(=O)C1CCOS1(=O)=O | CC(=O)C1CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CN1CC1C(=C)S(O)(=O)=O | C=C(C1CN1C)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CN1 | 163.198 | 37.1066 | -0.2981 | 3 | 1 | 19 | 57.38 |
CC(C(N)CN)S(O)(=O)=O | CC(C(N)CN)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 168.218 | 38.0404 | -1.4513 | 4 | 3 | 22 | 106.41 | |
CNC=NC1=CC=C(C)S1 | CNC=Nc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 46.2677 | 1.93572 | 2 | 1 | 20 | 24.39 |
CN1C(=O)CCN(N)C1=S | CN1C(=O)CCN(N)C1=S | true | CC1CCC(C)C(C)C1C | O=C1CCNC(=S)N1 | 159.214 | 40.8784 | -0.6909 | 3 | 1 | 19 | 49.57 |
CC1COCS(=O)(=O)C1O | CC1COCS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCOC1 | 166.198 | 34.9096 | -0.6566 | 4 | 1 | 20 | 63.6 |
N=C1SN2C=COCC2=N1 | N=c1nc2n(s1)C=COC2 | false | CC1CC2CCCCC2C1 | N=c1nc2n(s1)C=COC2 | 155.182 | 36.0777 | 0.38247 | 5 | 1 | 15 | 50.9 |
CC(N)CC=CS(O)(=O)=O | CC(N)CC=CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 165.214 | 38.955 | 0.1252 | 3 | 2 | 21 | 80.39 | |
NC1=CS(=O)(=O)NC=NC1 | NC1=CS(=O)(=O)NC=NC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCN=CN1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
CNCC(NC)S(N)(=O)=O | CNCC(NC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.234 | 39.8816 | -1.9602 | 4 | 3 | 23 | 84.22 | |
CC1(CN(O)C(N)=S)CC1 | CC1(CN(O)C(N)=S)CC1 | true | CC(C)C(C)CC1(C)CC1 | C1CC1 | 160.242 | 42.6189 | 0.7213 | 2 | 2 | 22 | 49.49 |
CC1(N)CC2=C(N)SC=C12 | CC1(N)Cc2c1csc2N | false | CC1CCC2C1CC2(C)C | c1scc2c1CC2 | 154.238 | 43.9748 | 1.0603 | 3 | 2 | 20 | 52.04 |
CN1C=NC(C)(C)S1(=O)=O | CN1C=NC(C)(C)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CN=CN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
C=CCC1=C(SN=C1)C#C | C#Cc1sncc1CC=C | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 43.95 | 1.8529 | 2 | 0 | 17 | 12.89 |
NS(=O)(=O)C1CCNC1=O | NS(=O)(=O)C1CCNC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCCN1 | 164.186 | 34.5219 | -1.8366 | 3 | 2 | 18 | 89.26 |
CC1CN=C2N1SNC2=O | CC1CN=C2C(=O)NSN21 | false | CC1CCC2C(C)CCC12 | O=C1NSN2CCN=C12 | 157.198 | 39.3367 | -0.218 | 4 | 1 | 17 | 44.7 |
C#CC1=NOC2=CSC=C12 | C#Cc1noc2cscc12 | false | CCC1CCC2CCCC12 | c1noc2cscc12 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC(NC(=S)NC=N)C=O | CC(C=O)NC(=S)NC=N | false | CCCC(C)CC(C)CC | 159.214 | 43.1791 | -0.35503 | 3 | 3 | 19 | 64.98 | |
CCOC(C)C1=CC=CS1 | CCOC(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.36 | 2.8456 | 2 | 0 | 22 | 9.23 |
CNCS(=O)(=O)CC1CN1 | CNCS(=O)(=O)CC1CN1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 164.23 | 39.5042 | -1.4501 | 4 | 2 | 22 | 68.11 |
CC1C(CO)C2=CSN=C12 | CC1c2nscc2C1CO | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 155.222 | 40.3558 | 1.3361 | 3 | 1 | 19 | 33.12 |
ON1C=NS(=O)(=O)C1C#C | C#CC1N(O)C=NS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CNC=N1 | 160.154 | 33.6583 | -0.9914 | 4 | 1 | 14 | 69.97 |
O=C1OC=CC2=CSC=C12 | O=c1occc2cscc12 | false | CC1CCCC2CCCC12 | O=c1occc2cscc12 | 152.174 | 40.361 | 1.8545 | 3 | 0 | 14 | 30.21 |
OCC1CS(=O)(=O)C1C=C | C=CC1C(CO)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 162.21 | 38.3476 | -0.4221 | 3 | 1 | 20 | 54.37 |
CC(O)CS(=O)(=O)C1CC1 | CC(O)CS(=O)(=O)C1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
CCCC1(CO1)S(O)(=O)=O | CCCC1(S(=O)(=O)O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 166.198 | 35.1396 | 0.4008 | 3 | 1 | 20 | 66.9 |
N1C2C=CC1C1=C2SC=C1 | C1=CC2NC1c1ccsc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2NC1c1ccsc12 | 149.218 | 42.0767 | 2.0033 | 2 | 1 | 17 | 12.03 |
NC(=O)C1CN(C1)C(N)=S | NC(=O)C1CN(C(N)=S)C1 | false | CC(C)C1CC(C(C)C)C1 | C1CNC1 | 159.214 | 41.0428 | -1.3529 | 2 | 2 | 19 | 72.35 |
CCC1(C)CN(N)S1(=O)=O | CCC1(C)CN(N)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.5092 | -0.3258 | 3 | 1 | 22 | 63.4 |
OC1=CN=C(NCC#C)S1 | C#CCNc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.194 | 41.1015 | 0.8938 | 4 | 2 | 16 | 45.15 |
NC1=C(N)S(=O)(=O)CC1=O | NC1=C(N)S(=O)(=O)CC1=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)C1 | 162.17 | 34.1946 | -1.9296 | 5 | 2 | 16 | 103.25 |
CC(O)(C#N)C1=CC=NS1 | CC(O)(C#N)c1ccns1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 154.194 | 37.2978 | 0.87418 | 4 | 1 | 16 | 56.91 |
OC1=CN(SC1=O)C1CC1 | O=c1sn(C2CC2)cc1O | false | CC1CC(C2CC2)CC1C | O=c1ccn(C2CC2)s1 | 157.194 | 38.5148 | 0.9503 | 4 | 1 | 17 | 42.23 |
C=C1CCCCNS1(=O)=O | C=C1CCCCNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCCCNS1(=O)=O | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
N=C1NC2=C(CC3NC23)S1 | N=c1[nH]c2c(s1)CC1NC21 | false | CC1CC2CC3CC3C2C1 | N=c1[nH]c2c(s1)CC1NC21 | 153.21 | 37.8931 | 0.12467 | 3 | 3 | 17 | 61.58 |
NC1=CS(=O)(=O)NCCC1 | NC1=CS(=O)(=O)NCCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCCN1 | 162.214 | 38.4269 | -0.5003 | 3 | 2 | 20 | 72.19 |
CC1=CSC(C#C)=C1C#N | C#Cc1scc(C)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 147.202 | 41.706 | 1.9095 | 2 | 0 | 15 | 23.79 |
OC1C2CCS(=O)(=O)CC12 | O=S1(=O)CCC2C(O)C2C1 | false | CC1C2CCC(C)(C)CC12 | O=S1(=O)CCC2CC2C1 | 162.21 | 36.2576 | -0.5882 | 3 | 1 | 20 | 54.37 |
ClC1=CNN=C1NCC=C | C=CCNc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 157.604 | 42.2844 | 1.661 | 2 | 2 | 18 | 40.71 |
NC(=O)C(O)C1=CC=CS1 | NC(=O)C(O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 157.194 | 38.4732 | 0.2668 | 3 | 2 | 17 | 63.32 |
N=C1SNC(CC2CC2)=C1 | N=c1cc(CC2CC2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | N=c1cc(CC2CC2)[nH]s1 | 154.238 | 40.9524 | 1.50817 | 2 | 2 | 20 | 39.64 |
NS(=O)(=O)N1CC=CC1=C | C=C1C=CCN1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1C=CCN1 | 160.198 | 38.0932 | -0.4246 | 2 | 1 | 18 | 63.4 |
CC1=CC2=C(NC=C2O)S1 | Cc1cc2c(O)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
OC1C2OS(=O)(=O)C1C=C2 | O=S1(=O)OC2C=CC1C2O | false | CC1C2CCC1C(C)(C)C2 | O=S1(=O)OC2C=CC1C2 | 162.166 | 32.7276 | -0.9857 | 4 | 1 | 16 | 63.6 |
CC(C)OC1=CNC(=O)S1 | CC(C)Oc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.7037 | 1.2236 | 3 | 1 | 19 | 42.09 |
CC1NN=CC2=C1SC=C2 | CC1NN=Cc2ccsc21 | false | CC1CCCC2CCCC12 | C1=NNCc2sccc21 | 152.222 | 43.4637 | 1.7462 | 3 | 1 | 18 | 24.39 |
COCC1=NN(N)C=C1Cl | COCc1nn(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 161.592 | 38.1004 | 0.3967 | 4 | 1 | 18 | 53.07 |
C=CC1OC2=CSN=C2O1 | C=CC1Oc2csnc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1OCO2 | 155.178 | 37.355 | 1.4264 | 4 | 0 | 15 | 31.35 |
ON=CN1CC=CS1(=O)=O | O=S1(=O)C=CCN1C=NO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
CCNCC1=C(O)N=NS1 | CCNCc1snnc1O | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 38.9545 | 0.3532 | 5 | 2 | 19 | 58.04 |
O=C1SN2CCCCC2=C1 | O=c1cc2n(s1)CCCC2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)CCCC2 | 155.222 | 41.517 | 1.2461 | 3 | 0 | 19 | 22 |
C=CC1=NNCS(=O)(=O)N1 | C=CC1=NNCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNN=CN1 | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
C=CC(=C)N1SN=CC1=N | C=CC(=C)n1sncc1=N | false | CCC(C)C1CCCC1C | N=c1cns[nH]1 | 153.21 | 41.4857 | 1.08077 | 4 | 1 | 17 | 41.67 |
O=S1(=O)NCC=CC2CN12 | O=S1(=O)NCC=CC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NCC=CC2CN21 | 160.198 | 36.5565 | -0.9252 | 2 | 1 | 18 | 49.18 |
COC(C=C)C1=NSN=N1 | C=CC(OC)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 157.198 | 37.651 | 0.8066 | 5 | 0 | 17 | 47.9 |
O=CC12CC1CS(=O)(=O)N2 | O=CC12CC1CS(=O)(=O)N2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 161.182 | 33.8245 | -1.123 | 3 | 1 | 17 | 63.24 |
ClC1=CN(NCC=O)C=C1 | O=CCNn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 39.7337 | 0.8839 | 3 | 1 | 17 | 34.03 |
CC1=CN(N=C)C(O)=C1Cl | C=Nn1cc(C)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.588 | 40.7908 | 1.61922 | 3 | 1 | 17 | 37.52 |
OC1(CC1)S(=O)(=O)NN=C | C=NNS(=O)(=O)C1(O)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.186 | 35.7883 | -0.9962 | 4 | 2 | 18 | 78.76 |
ON=C1C=CN=NC=C1Cl | ON=c1ccnncc1Cl | false | CCC1CCCCCC1C | N=c1ccnncc1 | 157.56 | 34.3915 | 0.4199 | 4 | 1 | 14 | 58.37 |
CS(=O)(=O)C1CN=CNN1 | CS(=O)(=O)C1CN=CNN1 | true | CC(C)(C)C1CCCCC1 | C1=NCCNN1 | 163.202 | 38.2622 | -1.5068 | 5 | 2 | 19 | 70.56 |
OC1=C2COC2=C(S1)C#C | C#Cc1sc(O)c2c1OC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 152.174 | 38.2508 | 1.3274 | 3 | 1 | 14 | 29.46 |
CNC1=C(Cl)C(=N)N(C)O1 | CNc1on(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 161.592 | 38.0904 | 0.79267 | 4 | 2 | 18 | 53.95 |
O=CNN1CC2=CSC=C12 | O=CNN1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 154.194 | 39.7017 | 0.7291 | 3 | 1 | 16 | 32.34 |
COC1CC(C)=CS1(=O)=O | COC1CC(C)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
COC=CS(=O)(=O)C(C)=O | COC=CS(=O)(=O)C(C)=O | true | CCCCC(C)(C)C(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
C=CC(C#C)C1=CC=NS1 | C#CC(C=C)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 149.218 | 43.885 | 2.0459 | 2 | 0 | 17 | 12.89 |
CC1=CS(=O)(=O)C(=C)OC1 | C=C1OCC(C)=CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1OCC=CS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CN1C(=O)SC2=C1OC=C2 | Cn1c(=O)sc2ccoc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2occc2s1 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
CNC1=CC(C)=C(NC)S1 | CNc1cc(C)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.254 | 48.1494 | 2.13992 | 3 | 2 | 22 | 24.06 |
CC(CC1=NSN=N1)C#C | C#CC(C)Cc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 153.21 | 39.405 | 0.7449 | 4 | 0 | 17 | 38.67 |
COCC1=C(C)N=C(C)S1 | COCc1sc(C)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 157.238 | 42.301 | 1.90634 | 3 | 0 | 21 | 22.12 |
O=CC1CS(=O)(=O)C2NC12 | O=CC1CS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2NC21 | 161.182 | 34.0525 | -1.4722 | 4 | 1 | 17 | 73.15 |
CCCC(C)S(=O)(=O)NC | CCCC(C)S(=O)(=O)NC | true | CCCC(C)C(C)(C)CC | 165.258 | 42.3495 | 0.7242 | 2 | 1 | 25 | 46.17 | |
OCC1=COC2=C1SC=N2 | OCc1coc2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
OCC1=CSC2=C1CCO2 | OCc1csc2c1CCO2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 156.206 | 39.4408 | 1.1753 | 3 | 1 | 18 | 29.46 |
O=S1(=O)CC=CCC=NN1 | O=S1(=O)CC=CCC=NN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CCC=NN1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC(C(O)CO)S(C)(=O)=O | CC(C(O)CO)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.214 | 37.3984 | -1.2273 | 4 | 2 | 22 | 74.6 | |
O=S1(=O)NCC(O1)C1CC1 | O=S1(=O)NCC(C2CC2)O1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)NCC(C2CC2)O1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CC=C(CO)NC(=S)NN | CC=C(CO)NC(=S)NN | true | CCC(C)CC(CC)CC | 161.23 | 43.8996 | -0.7797 | 3 | 4 | 21 | 70.31 | |
CNC(C#C)C1=NSC=C1 | C#CC(NC)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.222 | 42.7477 | 1.0368 | 3 | 1 | 18 | 24.92 |
CS(=O)(=O)C1=CCC=CC1 | CS(=O)(=O)C1=CCC=CC1 | true | CC(C)(C)C1CCCCC1 | C1=CCC=CC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
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