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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1CC1ONC1=NSC=C1 | c1cc(NOC2CC2)ns1 | false | C1CCC(CCC2CC2)C1 | c1cc(NOC2CC2)ns1 | 156.21 | 39.8437 | 1.649 | 4 | 1 | 18 | 34.15 |
CC(O)C1=CC=C(Cl)C=C1 | CC(O)c1ccc(Cl)cc1 | false | CC1CCC(C(C)C)CC1 | c1ccccc1 | 156.612 | 42.0858 | 2.3933 | 1 | 1 | 19 | 20.23 |
OCCC1=NSC(=C1)C#N | N#Cc1cc(CCO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.194 | 37.6188 | 0.54958 | 4 | 1 | 16 | 56.91 |
CC1(N)CS(=O)(=O)ON=C1 | CC1(N)C=NOS(=O)(=O)C1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCC=NO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
NN=CC1=NC=CC=C1Cl | NN=Cc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 155.588 | 41.0284 | 1.0276 | 3 | 1 | 16 | 51.27 |
OC1=C2N=NN=CC2=CS1 | Oc1scc2cnnnc12 | false | CC1CCC2CCCCC12 | c1nnnc2cscc12 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
CC1=C(N)N=C(NC=O)S1 | Cc1sc(NC=O)nc1N | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.198 | 40.9501 | 0.60202 | 4 | 2 | 17 | 68.01 |
COC1CS(=O)(=O)C=CO1 | COC1CS(=O)(=O)C=CO1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=COCC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CC1=C(C=C)C(SN1)=NO | C=Cc1c(C)[nH]sc1=NO | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 156.21 | 40.8472 | 1.31752 | 3 | 2 | 18 | 48.38 |
CC1(COC1)S(=O)(=O)CO | CC1(S(=O)(=O)CO)COC1 | false | CCC(C)(C)C1(C)CCC1 | C1COC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
COC1=C(N)C=CC=C1Cl | COc1c(N)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 157.6 | 42.4164 | 1.9308 | 2 | 1 | 18 | 35.25 |
CCC(=N)NS(=O)(=O)NC | CCC(=N)NS(=O)(=O)NC | true | CCC(C)CC(C)(C)CC | 165.218 | 39.1329 | -0.57253 | 3 | 3 | 21 | 82.05 | |
COC1=CC(=C)NS1(=O)=O | C=C1C=C(OC)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)N1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CON1C(=C)CN(C)C1=S | C=C1CN(C)C(=S)N1OC | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 158.226 | 43.216 | 0.5938 | 2 | 0 | 20 | 15.71 |
CC(C)C1=C(CN)SN=N1 | CC(C)c1nnsc1CN | false | CCC1CCCC1C(C)C | c1csnn1 | 157.242 | 41.8894 | 1.1202 | 4 | 1 | 21 | 51.8 |
CC(C(O)C=C)S(O)(=O)=O | C=CC(O)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 37.2144 | -0.1904 | 3 | 2 | 20 | 74.6 | |
O=C1NC(NC2CC2)=CS1 | O=c1[nH]c(NC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(NC2CC2)cs1 | 156.21 | 41.5844 | 1.0107 | 3 | 2 | 18 | 44.89 |
CON=C1SN=C(C)N1C | CON=c1snc(C)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 159.214 | 38.394 | 0.25212 | 5 | 0 | 19 | 39.41 |
CCC=NN(C)S(C)(=O)=O | CCC=NN(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 41.3898 | 0.2736 | 3 | 0 | 22 | 49.74 | |
NC1=CSC=C1NNC=O | Nc1cscc1NNC=O | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 41.5538 | 0.4032 | 4 | 3 | 17 | 67.15 |
NC1=NSC2=C1CC=CC2 | Nc1nsc2c1CC=CC2 | false | CC1CCC2CCCCC12 | C1=CCc2sncc2C1 | 152.222 | 43.0744 | 1.3801 | 3 | 1 | 18 | 38.91 |
CC=C1OCCCS1(=O)=O | CC=C1OCCCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1OCCCS1(=O)=O | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
C=CC1=CSN(C=N)C1=O | C=Cc1csn(C=N)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 154.194 | 42.8517 | 1.00797 | 4 | 1 | 16 | 45.85 |
NCC(N)S(=O)(=O)OC=C | C=COS(=O)(=O)C(N)CN | false | CCCC(C)(C)C(C)CC | 166.202 | 37.2316 | -1.2802 | 5 | 2 | 20 | 95.41 | |
CN(C)CC1=NOC=C1Cl | CN(C)Cc1nocc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 160.604 | 38.904 | 1.3896 | 3 | 0 | 19 | 29.27 |
NC1=C(SC=N1)C(=C)C#N | C=C(C#N)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 151.194 | 41.1734 | 1.26208 | 4 | 1 | 15 | 62.7 |
CC(=O)S(=O)(=O)C1CCO1 | CC(=O)S(=O)(=O)C1CCO1 | true | CC(C)C(C)(C)C1CCC1 | C1COC1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CC1OC1C1=CSC=C1O | CC1OC1c1cscc1O | false | CC1CCCC1C1CC1C | c1cc(C2CO2)cs1 | 156.206 | 39.2718 | 1.9135 | 3 | 1 | 18 | 32.76 |
O=S1(=O)COC=CN=CN1 | O=S1(=O)COC=CN=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)COC=CN=CN1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CC1=CC=NC2=C1SC=N2 | Cc1ccnc2ncsc12 | false | CC1CCCC2CCCC12 | c1cnc2ncsc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
NC1=C2ON=C(N)C2=CS1 | Nc1noc2c(N)scc12 | false | CC1CCC2C(C)CCC12 | c1noc2cscc12 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
NCC1=CSC2=C1CNC2 | NCc1csc2c1CNC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 154.238 | 42.7541 | 0.81 | 3 | 2 | 20 | 38.05 |
OC1(C=C)C=NNS1(=O)=O | C=CC1(O)C=NNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 162.17 | 35.6943 | -1.2202 | 4 | 2 | 16 | 78.76 |
CC1=CCS(=O)(=O)C1C=O | CC1=CCS(=O)(=O)C1C=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
CC(=C)OS(=O)(=O)CCO | C=C(C)OS(=O)(=O)CCO | false | CCCC(C)(C)CC(C)C | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
CC(ON=C)C1=NC=CS1 | C=NOC(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 41.163 | 1.8363 | 4 | 0 | 18 | 34.48 |
CC1=C(SN=C1)C#CCO | Cc1cnsc1C#CCO | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
NS(=O)(=O)C#CCC1CO1 | NS(=O)(=O)C#CCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 161.182 | 35.2402 | -0.9753 | 3 | 1 | 17 | 72.69 |
CNC1=CC(Cl)=CC(=O)O1 | CNc1cc(Cl)cc(=O)o1 | false | CCC1CC(C)CC(C)C1 | O=c1cccco1 | 159.572 | 39.5347 | 1.3349 | 3 | 1 | 16 | 42.24 |
CC1CC(C)N1C(=S)NN | CC1CC(C)N1C(=S)NN | true | CCC(C)C1C(C)CC1C | C1CNC1 | 159.258 | 45.3011 | 0.2173 | 2 | 2 | 23 | 41.29 |
O=C1NN2C=CCN=C2S1 | O=C1NN2C=CCN=C2S1 | true | CC1CC2CCCCC2C1 | O=C1NN2C=CCN=C2S1 | 155.182 | 39.4037 | 0.5431 | 4 | 1 | 15 | 44.7 |
C=CN1NCC=CS1(=O)=O | C=CN1NCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCNN1 | 160.198 | 38.0985 | -0.2064 | 3 | 1 | 18 | 49.41 |
CC(NS(C)(=O)=O)=CCN | CC(=CCN)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
C1C2CN1C1=C(C2)N=NS1 | C1c2nnsc2N2CC1C2 | false | C1CC2CC3CC(C3)C2C1 | C1c2nnsc2N2CC1C2 | 153.21 | 39.316 | 0.5304 | 4 | 0 | 17 | 29.02 |
CC=CCC1=NC(C)=CS1 | CC=CCc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
ON1CCN(C=C)S1(=O)=O | C=CN1CCN(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)NCCN1 | 164.186 | 34.3153 | -0.6185 | 3 | 1 | 18 | 60.85 |
C1C=NN=CC2=C1SC=N2 | C1=NN=Cc2ncsc2C1 | false | C1CCC2CCCC2CC1 | C1=NN=Cc2ncsc2C1 | 151.194 | 41.904 | 1.1039 | 4 | 0 | 15 | 37.61 |
CC(C)=COC1=NC=NS1 | CC(C)=COc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
CC#CC1OS(=O)(=O)C=C1 | CC#CC1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 158.178 | 36.3828 | 0.252 | 3 | 0 | 16 | 43.37 |
C=CC1=C2C=NSN2C=N1 | C=Cc1ncn2sncc12 | false | CCC1CCC2CCCC12 | c1ncn2sncc12 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CC1CS(=O)(=O)CC=NO1 | CC1CS(=O)(=O)CC=NO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=NOCC1 | 163.198 | 37.6928 | -0.1943 | 4 | 0 | 19 | 55.73 |
CC1=CC(C)=C(S1)[N+]([O-])=O | Cc1cc(C)c([N+](=O)[O-])s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.194 | 40.4474 | 2.27314 | 3 | 0 | 17 | 43.14 |
CCN=C1NS(=O)(=O)C=N1 | CCN=C1N=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | N=C1N=CS(=O)(=O)N1 | 161.186 | 38.5235 | -0.6764 | 3 | 1 | 17 | 70.89 |
CN(NC=O)C1=CC=CS1 | CN(NC=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.21 | 41.9217 | 0.8453 | 3 | 1 | 18 | 32.34 |
CCC1=C(SN=C1N)C#C | C#Cc1snc(N)c1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.222 | 43.8394 | 1.269 | 3 | 1 | 18 | 38.91 |
NN1SN=C(CC#C)C1=O | C#CCc1nsn(N)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 155.182 | 39.0614 | -0.8057 | 5 | 1 | 15 | 60.91 |
CC(C#C)C1=NSC(=O)N1 | C#CC(C)c1nsc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]cns1 | 154.194 | 39.9827 | 0.5681 | 3 | 1 | 16 | 45.75 |
CC(N)CC1=C(Cl)C=NN1 | CC(N)Cc1[nH]ncc1Cl | false | CC(C)CC1CCCC1C | c1cn[nH]c1 | 159.62 | 40.9511 | 0.9528 | 2 | 2 | 20 | 54.7 |
CC#CC(C)C1=NSC=C1 | CC#CC(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
OC1=CC2=C(C1)SC=C2Cl | OC1=Cc2c(Cl)csc2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 172.636 | 43.6388 | 2.8565 | 2 | 1 | 15 | 20.23 |
S1C=CC(=C1)C1=CSC=N1 | c1cc(-c2cscn2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cscn2)cs1 | 167.258 | 45.427 | 2.8716 | 3 | 0 | 15 | 12.89 |
OC(C#C)C1=CSC(O)=C1 | C#CC(O)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.19 | 39.7766 | 1.1203 | 3 | 2 | 16 | 40.46 |
NC(=N)NC1=C(Cl)C=CO1 | N=C(N)Nc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 159.576 | 39.2548 | 1.23837 | 2 | 3 | 16 | 75.04 |
CCC=NNS(=O)(=O)CO | CCC=NNS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.202 | 37.9243 | -0.7486 | 4 | 2 | 20 | 78.76 | |
OC1=CSN2N=CCN=C12 | OC1=CSN2N=CCN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NCC=NN2S1 | 155.182 | 40.9358 | 0.7475 | 5 | 1 | 15 | 48.19 |
CCC1C=NN(C)S1(=O)=O | CCC1C=NN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=NN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
COCC1=C(C)C(C)=CS1 | COCc1scc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.25 | 44.506 | 2.51134 | 2 | 0 | 22 | 9.23 |
CN1N=C(N)C2=C1SC=C2 | Cn1nc(N)c2ccsc21 | false | CC1CC(C)C2CCCC12 | c1cc2cn[nH]c2s1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CCS(=O)(=O)C(C)(O)C#C | C#CC(C)(O)S(=O)(=O)CC | false | CCC(C)(C)C(C)(C)CC | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
OCC1C2CS(=O)(=O)OC12 | O=S1(=O)CC2C(CO)C2O1 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2O1 | 164.182 | 32.7256 | -1.0467 | 4 | 1 | 18 | 63.6 |
CCCN(C=C)C(=S)NC | C=CN(CCC)C(=S)NC | false | CCCC(CC)C(C)CC | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
CC(=O)N(C=C)S(N)(=O)=O | C=CN(C(C)=O)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.186 | 35.8242 | -0.8181 | 3 | 1 | 18 | 80.47 | |
CCS(=O)(=O)CC(=O)C=C | C=CC(=O)CS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 162.21 | 39.5318 | 0.1762 | 3 | 0 | 20 | 51.21 | |
O=C1NC(=S)NC1C1CC1 | O=C1NC(=S)NC1C1CC1 | true | CC1CC(C)C(C2CC2)C1 | O=C1NC(=S)NC1C1CC1 | 156.21 | 40.3884 | -0.2307 | 2 | 2 | 18 | 41.13 |
OC(C1CO1)C1=CSN=C1 | OC(c1cnsc1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nscc1CC1CO1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 45.65 |
CN1CC2=C(SC=N2)C1=O | CN1Cc2ncsc2C1=O | false | CC1CC2CCCC2C1C | O=C1NCc2ncsc21 | 154.194 | 37.9115 | 0.7287 | 3 | 0 | 16 | 33.2 |
CC(CO)=CC1=CSN=N1 | CC(=Cc1csnn1)CO | false | CCC(C)CC1CCCC1 | c1csnn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
NC1=C(Cl)C2=C(N1)ON=C2 | Nc1[nH]c2oncc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2cnoc2[nH]1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
NS(=O)(=O)C1CN(C1)C=N | N=CN1CC(S(N)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 163.202 | 37.2519 | -1.43383 | 3 | 2 | 19 | 87.25 |
OCC(C#C)S(=O)(=O)C#C | C#CC(CO)S(=O)(=O)C#C | false | CCC(CC)C(C)(C)CC | 158.178 | 37.4596 | -1.014 | 3 | 1 | 16 | 54.37 | |
NNC(=S)NCCCC#C | C#CCCCNC(=S)NN | false | CCCCCCC(C)CC | 157.242 | 45.9908 | -0.2624 | 2 | 3 | 21 | 50.08 | |
CCN(C)C1=C(O)C=CS1 | CCN(C)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.238 | 44.9278 | 1.9098 | 3 | 1 | 21 | 23.47 |
CC1=CC(C(N)=N)=C(O)S1 | Cc1cc(C(=N)N)c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
CC(C)COC1=NSC=C1 | CC(C)COc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.238 | 42.447 | 2.1779 | 3 | 0 | 21 | 22.12 |
CNCC1=CNC(N)=C1Cl | CNCc1c[nH]c(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.62 | 42.9788 | 0.9697 | 2 | 3 | 20 | 53.84 |
OCC1=NC=C(S1)[N+]([O-])=O | O=[N+]([O-])c1cnc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 160.154 | 34.6912 | 0.5436 | 5 | 1 | 14 | 76.26 |
NNC(=O)CC1=CC=NS1 | NNC(=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 38.1481 | -0.3245 | 4 | 2 | 17 | 68.01 |
CC1C(=O)OCCS1(=O)=O | CC1C(=O)OCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1CS(=O)(=O)CCO1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CN1N=NC2=C1C(O)=CS2 | Cn1nnc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | c1cc2[nH]nnc2s1 | 155.182 | 38.0508 | 0.7354 | 5 | 1 | 15 | 50.94 |
CC1=C2C3CC3OC2=NS1 | Cc1snc2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1snc2c1C1CC1O2 | 153.206 | 38.625 | 1.69982 | 3 | 0 | 17 | 22.12 |
CCNCC(O)S(C)(=O)=O | CCNCC(O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
OC1C2N=CNC2S1(=O)=O | O=S1(=O)C(O)C2N=CNC21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2N=CNC21 | 162.17 | 34.1303 | -1.9406 | 5 | 2 | 16 | 78.76 |
NC1=C(Cl)C=C(O)N1C=N | N=Cn1c(O)cc(Cl)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.576 | 39.7009 | 0.88447 | 4 | 3 | 16 | 75.03 |
N=C1NC2=C(C=CS2)C1=O | N=C1Nc2sccc2C1=O | false | CC1CC2CCCC2C1C | N=C1Nc2sccc2C1=O | 152.178 | 39.9989 | 1.33357 | 3 | 2 | 14 | 52.95 |
NC(=S)N(C=C)N=CCO | C=CN(N=CCO)C(N)=S | false | CCCCC(CC)C(C)C | 159.214 | 44.3992 | -0.3464 | 3 | 2 | 19 | 61.85 | |
COCC1CNC(=S)N1C | COCC1CNC(=S)N1C | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 160.242 | 44.0277 | -0.1787 | 2 | 1 | 22 | 24.5 |
CC1(CN)OC2=NSN=C12 | CC1(CN)Oc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Oc2nsnc21 | 157.198 | 36.9434 | 0.1044 | 5 | 1 | 17 | 61.03 |
O=S1(=O)CCC2(CC2)NN1 | O=S1(=O)CCC2(CC2)NN1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)CCC2(CC2)NN1 | 162.214 | 36.6402 | -0.6533 | 3 | 2 | 20 | 58.2 |
N#CCCCC1=CSC=C1 | N#CCCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 151.234 | 42.87 | 2.59438 | 2 | 0 | 19 | 23.79 |
CNC1=NSC2=C1OCC2 | CNc1nsc2c1OCC2 | false | CCC1CCC2CCCC12 | c1nsc2c1OCC2 | 156.21 | 40.8597 | 1.1197 | 4 | 1 | 18 | 34.15 |
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