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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(Cl)C(N)=C(CN)O1 | Cc1oc(CN)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 160.604 | 40.7588 | 1.28232 | 3 | 2 | 19 | 65.18 |
ON1C(C=C)C(=C)NC1=S | C=CC1C(=C)NC(=S)N1O | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 156.21 | 42.4842 | 0.634 | 2 | 2 | 18 | 35.5 |
C=COC1=C2COC2=CS1 | C=COc1scc2c1CO2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 154.19 | 39.476 | 2.1628 | 3 | 0 | 16 | 18.46 |
C=CCCC1=NNC(=O)S1 | C=CCCc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
CC(CCC=C)S(O)(=O)=O | C=CCCC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
CCCC1=C(C)SNC1=O | CCCc1c(C)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 157.238 | 43.6717 | 1.69732 | 2 | 1 | 21 | 32.86 |
CC12CN1CS(=O)(=O)C2=C | C=C1C2(C)CN2CS1(=O)=O | false | CC1C(C)(C)CC2CC21C | C=C1C2CN2CS1(=O)=O | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.15 |
CC1COS(=O)(=O)N(C)C1 | CC1COS(=O)(=O)N(C)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NCCCO1 | 165.214 | 36.6658 | -0.1707 | 3 | 0 | 21 | 46.61 |
CN1C2C(N)C2ONC1=S | CN1C(=S)NOC2C(N)C21 | false | CC1CCC2C(C)C2C1C | S=C1NOC2CC2N1 | 159.214 | 40.1331 | -1.184 | 3 | 2 | 19 | 50.52 |
OC1CC1C1=NOC=C1Cl | OC1CC1c1nocc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)no1 | 159.572 | 34.8778 | 1.1762 | 3 | 1 | 16 | 46.26 |
CC(C=NN)C1=NC=CS1 | CC(C=NN)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.226 | 43.2084 | 1.1911 | 4 | 1 | 19 | 51.27 |
C=NN=C1CC=CS1(=O)=O | C=NN=C1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1CC=CS1(=O)=O | 158.182 | 39.6608 | 0.3327 | 4 | 0 | 16 | 58.86 |
COC1=CC(Cl)=C(C)N1O | COc1cc(Cl)c(C)n1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 37.9155 | 1.69582 | 3 | 1 | 18 | 34.39 |
NC1=CC(C=NO)=C(N)S1 | Nc1cc(C=NO)c(N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.198 | 42.5243 | 0.7206 | 5 | 3 | 17 | 84.63 |
CCNC1=C(C)C(=O)NS1 | CCNc1s[nH]c(=O)c1C | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.8404 | 1.17662 | 3 | 2 | 20 | 44.89 |
CCN1C=C(Cl)C(=N)N1C | CCn1cc(Cl)c(=N)n1C | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 159.62 | 39.9417 | 0.97937 | 3 | 1 | 20 | 33.71 |
CC1=CN=C(S1)C=NN=C | C=NN=Cc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.21 | 43.994 | 1.48602 | 4 | 0 | 17 | 37.61 |
CCC1=C2N=NSC2=NO1 | CCc1onc2snnc12 | false | CCC1CCC2CCCC12 | c1onc2snnc12 | 155.182 | 36.854 | 1.2417 | 5 | 0 | 15 | 51.81 |
CC(C)N1C=C(N)C(Cl)=C1 | CC(C)n1cc(N)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 158.632 | 44.2394 | 2.3046 | 2 | 1 | 21 | 30.95 |
CC#CC1=C(Cl)C=CN1O | CC#Cc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 155.584 | 39.1785 | 1.7502 | 2 | 1 | 16 | 25.16 |
CNC(=S)N(N)C(=C)C#C | C#CC(=C)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 155.226 | 45.6571 | -0.1867 | 2 | 2 | 19 | 41.29 | |
CNCC1=NSC=C1CO | CNCc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 40.8005 | 0.3548 | 4 | 2 | 20 | 45.15 |
N#CCC=CC1=NN=NS1 | N#CCC=Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 152.182 | 36.968 | 0.85998 | 5 | 0 | 14 | 62.46 |
CC1=NOC2CC2S1(=O)=O | CC1=NOC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)C=NOC2CC21 | 161.182 | 35.3068 | -0.0943 | 4 | 0 | 17 | 55.73 |
CN1N=CC2=C1NC(=O)S2 | Cn1ncc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2[nH]ncc2s1 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CNC1=C(Cl)C(Cl)=C(C)O1 | CNc1oc(C)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 180.034 | 43.0117 | 2.93652 | 2 | 1 | 17 | 25.17 |
CC1(COS1(=O)=O)OC=C | C=COC1(C)COS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CC1=C(CC2CO2)SC=N1 | Cc1ncsc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1ncc(CC2CO2)s1 | 155.222 | 40.295 | 1.39282 | 3 | 0 | 19 | 25.42 |
CCC12CCC1NC(=S)N2 | CCC12CCC1NC(=S)N2 | true | CCC12CCC1CC(C)C2 | S=C1NC2CCC2N1 | 156.254 | 44.9134 | 0.7753 | 1 | 2 | 22 | 24.06 |
OC1CC2=C(SC=C2)C1O | OC1Cc2ccsc2C1O | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 156.206 | 38.9896 | 0.6985 | 3 | 2 | 18 | 40.46 |
CN=CN1C=CSC1=NO | CN=Cn1ccsc1=NO | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.198 | 39.4725 | 0.3457 | 5 | 1 | 17 | 49.88 |
CC1=CN=C(N)C(C)=C1Cl | Cc1cnc(N)c(C)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 156.616 | 43.1334 | 1.93404 | 2 | 1 | 19 | 38.91 |
CC12CC(CN1)OS2(=O)=O | CC12CC(CN1)OS2(=O)=O | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)OC2CNC1C2 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
CS(=O)(=O)C#CCOC=O | CS(=O)(=O)C#CCOC=O | true | CCCCCCC(C)(C)C | 162.166 | 34.6358 | -0.8351 | 4 | 0 | 16 | 60.44 | |
CCC(=C)CN(O)C(N)=S | C=C(CC)CN(O)C(N)=S | false | CCC(C)CC(C)C(C)C | 160.242 | 44.7089 | 0.8874 | 2 | 2 | 22 | 49.49 | |
CC(N)C1=NOC(C)=C1Cl | Cc1onc(C(C)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 160.604 | 38.8524 | 1.65612 | 3 | 1 | 19 | 52.05 |
CN1C2C(O)C2N(N)C1=S | CN1C(=S)N(N)C2C(O)C21 | false | CC1C(C)C2C(C)C2C1C | S=C1NC2CC2N1 | 159.214 | 39.9702 | -1.4959 | 3 | 2 | 19 | 52.73 |
CNC1=C(C=C)C(=O)SN1 | C=Cc1c(NC)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 156.21 | 44.5774 | 1.1211 | 3 | 2 | 18 | 44.89 |
CC1=CC2=NOCCN2S1 | CC1=CC2=NOCCN2S1 | true | CC1CC2CCCCC2C1 | C1=CC2=NOCCN2S1 | 156.21 | 41.441 | 1.1977 | 4 | 0 | 18 | 24.83 |
CC1CN1CC1=CSN=N1 | CC1CN1Cc1csnn1 | false | CC1CC1CC1CCCC1 | c1snnc1CN1CC1 | 155.226 | 39.781 | 0.7422 | 4 | 0 | 19 | 28.79 |
CN1CC1(C)CS(N)(=O)=O | CN1CC1(C)CS(N)(=O)=O | true | CC1CC1(C)CC(C)(C)C | C1CN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.17 |
O=CC1=COC2=CSN=C12 | O=Cc1coc2csnc12 | false | CCC1CCC2CCCC12 | c1cc2nscc2o1 | 153.162 | 37.2735 | 1.7018 | 4 | 0 | 13 | 43.1 |
CCC1=C(C)C(Cl)=C(N)N1 | CCc1[nH]c(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.3301 | 2.12112 | 1 | 2 | 21 | 41.81 |
CC1(C)CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CC1(C)C | false | CC1CC(C)(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
NC1=C(CCC1)S(O)(=O)=O | NC1=C(S(=O)(=O)O)CCC1 | false | CC1CCCC1C(C)(C)C | C1=CCCC1 | 163.198 | 36.613 | 0.2284 | 3 | 2 | 19 | 80.39 |
NC1=C(C=CS1(=O)=O)C#N | N#CC1=C(N)S(=O)(=O)C=C1 | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 156.166 | 34.8862 | -0.37762 | 4 | 1 | 14 | 83.95 |
CC1(C)C(CN)NS1(=O)=O | CC1(C)C(CN)NS1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
NN=C1NC=C(S1)[N+]([O-])=O | NN=c1[nH]cc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 160.158 | 35.0745 | -0.2412 | 5 | 2 | 14 | 97.31 |
CCN(C)C1=C(N)N=CS1 | CCN(C)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.242 | 45.4704 | 1.1814 | 4 | 1 | 21 | 42.15 |
CC(=C)C=CS(=O)(=O)CO | C=C(C)C=CS(=O)(=O)CO | false | CCC(C)(C)CCC(C)C | 162.21 | 39.9596 | 0.4408 | 3 | 1 | 20 | 54.37 | |
CC(C)OC1=NNC(=N)S1 | CC(C)Oc1n[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ncs1 | 159.214 | 38.0834 | 0.73787 | 4 | 2 | 19 | 61.76 |
CC(N)C1NC(=S)N2CC12 | CC(N)C1NC(=S)N2CC12 | true | CC(C)C1CC(C)C2CC12 | S=C1NCC2CN12 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.06 |
COC=CC1=C(Cl)C=NO1 | COC=Cc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.572 | 37.556 | 1.9451 | 3 | 0 | 16 | 35.26 |
CC=C(C)OC1=CC=CS1 | CC=C(C)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 44.378 | 3.0506 | 2 | 0 | 20 | 9.23 |
CCC1=CC(Cl)=CC(C)=N1 | CCc1cc(Cl)cc(C)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 155.628 | 43.362 | 2.60582 | 1 | 0 | 20 | 12.89 |
C1NC11COC2=NSC=C12 | c1snc2c1C1(CN1)CO2 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1C1(CN1)CO2 | 154.194 | 37.2897 | 0.334 | 4 | 1 | 16 | 44.06 |
C=C(OC=O)C1=CC=CS1 | C=C(OC=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.19 | 40.502 | 1.8918 | 3 | 0 | 16 | 26.3 |
CC1CC(=O)N1C(=S)NN | CC1CC(=O)N1C(=S)NN | true | CCC(C)C1C(C)CC1C | O=C1CCN1 | 159.214 | 40.8461 | -0.6446 | 3 | 2 | 19 | 58.36 |
CC1=C(N)SC=C1OC=O | Cc1c(OC=O)csc1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.194 | 40.1604 | 1.17392 | 4 | 1 | 17 | 52.32 |
CC(C)C1=C(C)C(=O)NS1 | Cc1c(C(C)C)s[nH]c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 157.238 | 43.7657 | 1.86822 | 2 | 1 | 21 | 32.86 |
CC12CS(=O)(=O)C1NCC2 | CC12CCNC1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2CCNC21 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
C=C1CC(=O)C(=C)S1(=O)=O | C=C1CC(=O)C(=C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | C=C1CC(=O)C(=C)S1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CC1CC2=C(C)SC(O)=C12 | Cc1sc(O)c2c1CC2C | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 154.234 | 42.8398 | 2.42172 | 2 | 1 | 20 | 20.23 |
O=CCCN1CS(=O)(=O)C1 | O=CCCN1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 163.198 | 36.0408 | -0.7792 | 4 | 0 | 19 | 54.45 |
C#CC1=NC=C2SC=CN12 | C#Cc1ncc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
CNN1SC=C(C#C)C1=N | C#Cc1csn(NC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 153.21 | 41.3834 | 0.18367 | 4 | 2 | 17 | 40.81 |
NS(=O)(=O)C#CC#CC#C | C#CC#CC#CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 153.162 | 37.4922 | -1.1276 | 2 | 1 | 13 | 60.16 | |
CCC(=O)S(=O)(=O)C1CC1 | CCC(=O)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 162.21 | 37.2398 | 0.5002 | 3 | 0 | 20 | 51.21 |
CC1(CN1)S(=O)(=O)NC=O | CC1(S(=O)(=O)NC=O)CN1 | false | CCCC(C)(C)C1(C)CC1 | C1CN1 | 164.186 | 34.5272 | -1.6184 | 4 | 2 | 18 | 85.18 |
CC1CCS(=O)(=O)C2CC12 | CC1CCS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)CCCC2CC21 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CC12CC1NC(=S)NC=N2 | CC12CC1NC(=S)NC=N2 | true | CC1CCCC2(C)CC2C1 | S=C1NC=NC2CC2N1 | 155.226 | 44.1714 | 0.0234 | 2 | 2 | 19 | 36.42 |
CC1CS(=O)(=O)C(CO)N1 | CC1CS(=O)(=O)C(CO)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
OS(=O)(=O)C1NCC1C=C | C=CC1CNC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 163.198 | 37.0263 | -0.3943 | 3 | 2 | 19 | 66.4 |
ClC1=CNN=C(C#N)C1=N | N#Cc1n[nH]cc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cc[nH]nc1 | 154.56 | 34.1674 | 0.41425 | 3 | 2 | 13 | 76.32 |
NC(=N)CC1COS1(=O)=O | N=C(N)CC1COS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 164.186 | 35.1909 | -0.95893 | 4 | 2 | 18 | 93.24 |
CCC1=C(O)SN=C1C#N | CCc1c(C#N)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 37.8718 | 1.28278 | 4 | 1 | 16 | 56.91 |
CN(C)C(=S)NCCC=C | C=CCCNC(=S)N(C)C | false | CCCCCC(C)C(C)C | 158.27 | 49.1017 | 0.9986 | 1 | 1 | 24 | 15.27 | |
NC1=CS(=O)(=O)C(C=C)=C1 | C=CC1=CC(N)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CC=C1 | 157.194 | 39.4702 | 0.2848 | 3 | 1 | 17 | 60.16 |
CNCC1OC2=CSC=C12 | CNCC1Oc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CO2 | 155.222 | 41.6147 | 1.401 | 3 | 1 | 19 | 21.26 |
CNC1=C(N=NS1)[N+]([O-])=O | CNc1snnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 160.158 | 36.1101 | 0.488 | 6 | 1 | 14 | 80.95 |
NCC(CS(O)(=O)=O)C#C | C#CC(CN)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 163.198 | 37.793 | -0.9177 | 3 | 2 | 19 | 80.39 | |
CN(C)NS(=O)(=O)NC=C | C=CNS(=O)(=O)NN(C)C | false | CCCC(C)(C)CC(C)C | 165.218 | 39.0752 | -0.9695 | 3 | 2 | 21 | 61.44 | |
C=CN1SN=C(C#N)C1=N | C=Cn1snc(C#N)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 152.182 | 37.0607 | 0.39625 | 5 | 1 | 14 | 65.46 |
CN1C(=C)COCS1(=O)=O | C=C1COCS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1COCS(=O)(=O)N1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
ClC1=COC=C1C(=C)C=C | C=CC(=C)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 154.596 | 42.949 | 3.1322 | 1 | 0 | 17 | 13.14 |
COCCC1=NSC(O)=C1 | COCCc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 159.21 | 39.3588 | 1.0376 | 4 | 1 | 19 | 42.35 |
CN(CCC=C)S(N)(=O)=O | C=CCCN(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.23 | 40.5512 | -0.3022 | 2 | 1 | 22 | 63.4 | |
COCC1CS(=O)(=O)CO1 | COCC1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCOC1 | 166.198 | 35.4028 | -0.5961 | 4 | 0 | 20 | 52.6 |
CS(=O)(=O)OC1(CC1)C#N | CS(=O)(=O)OC1(C#N)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
NC(C=C)C1CNC(=S)N1 | C=CC(N)C1CNC(=S)N1 | false | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 157.242 | 45.6968 | -0.654 | 2 | 3 | 21 | 50.08 |
ClC1=CSN(N2CC2)C1=N | N=c1c(Cl)csn1N1CC1 | false | CC1CCC(C2CC2)C1C | N=c1ccsn1N1CC1 | 175.644 | 41.1247 | 0.63407 | 4 | 1 | 16 | 31.79 |
CC1(OC1C=C)S(N)(=O)=O | C=CC1OC1(C)S(N)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CO1 | 163.198 | 36.5822 | -0.4241 | 3 | 1 | 19 | 72.69 |
C=C1CC2=CC(=O)SN2O1 | C=C1Cc2cc(=O)sn2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2cc(=O)sn2O1 | 155.178 | 38.003 | 0.4082 | 4 | 0 | 15 | 31.23 |
CN1C2C=CC=C2NC1=S | CN1C(=S)NC2=CC=CC21 | false | CC1CC2CCCC2C1C | S=C1NC2=CC=CC2N1 | 152.222 | 44.5077 | 0.6286 | 1 | 1 | 18 | 15.27 |
CC1=C(C=C)C(C=O)=NS1 | C=Cc1c(C=O)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.206 | 42.3295 | 1.90702 | 3 | 0 | 17 | 29.96 |
CC1(N)C2CC2OS1(=O)=O | CC1(N)C2CC2OS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CC2O1 | 163.198 | 34.4922 | -0.5902 | 4 | 1 | 19 | 69.39 |
CNN=C1CCOS1(=O)=O | CNN=C1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1CCOS1(=O)=O | 164.186 | 35.9835 | -0.7306 | 5 | 1 | 18 | 67.76 |
C#CCOCC1=NN=CS1 | C#CCOCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 154.194 | 38.398 | 0.6879 | 4 | 0 | 16 | 35.01 |
CCCC1=C(C)C(Cl)=CO1 | CCCc1occ(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.628 | 42.45 | 3.19392 | 1 | 0 | 21 | 13.14 |
CC#CCNS(=O)(=O)CN | CC#CCNS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 162.214 | 39.4269 | -1.1547 | 3 | 2 | 20 | 72.19 |
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