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=NC(=O)SN1CC=C | C=CCn1sc(=O)nc1N | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 157.198 | 40.9834 | 0.073 | 5 | 1 | 17 | 60.91 |
CCC=CC1=C(O)SN=N1 | CCC=Cc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 156.21 | 40.8988 | 1.6669 | 4 | 1 | 18 | 46.01 |
O=CC12CC1S(=O)(=O)CC2 | O=CC12CCS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2CC21 | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
CS(=O)(=O)NC1=NCCC1 | CS(=O)(=O)NC1=NCCC1 | true | CC(C)(C)CC1CCCC1 | C1=NCCC1 | 162.214 | 39.5155 | -0.2721 | 3 | 1 | 20 | 58.53 |
NS(=O)(=O)C1=COCCC1 | NS(=O)(=O)C1=COCCC1 | true | CC(C)(C)C1CCCCC1 | C1=COCCC1 | 163.198 | 36.3762 | -0.0733 | 3 | 1 | 19 | 69.39 |
CC(=C)N1SC=C(C)C1=N | C=C(C)n1scc(C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 154.238 | 43.9047 | 1.82809 | 3 | 1 | 20 | 28.78 |
CON=CCCNC(N)=S | CON=CCCNC(N)=S | true | CCCCCCCC(C)C | 161.23 | 44.9061 | -0.1581 | 3 | 2 | 21 | 59.64 | |
OCC1=CC2=CSC=C2C1 | OCC1=Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2cscc2C1 | 152.218 | 43.0858 | 1.6799 | 2 | 1 | 18 | 20.23 |
C=CN(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=C)C=C | false | CCC(CC)C(C)(C)CC | 157.194 | 39.9858 | 0.4959 | 2 | 0 | 17 | 37.38 | |
CCCCS(=O)(=O)N1CC1 | CCCCS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.242 | 40.2678 | 0.4319 | 2 | 0 | 23 | 37.15 |
O=C1CS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)CC1=O | false | CCC1CC(C)(C)CC1C | O=C1C=CS(=O)(=O)C1 | 156.162 | 35.7098 | -0.499 | 3 | 0 | 14 | 51.21 |
NC1CONC(=S)NC=C1 | NC1C=CNC(=S)NOC1 | false | CC1CCCC(C)CCC1 | S=C1NC=CCCON1 | 159.214 | 41.9368 | -0.7633 | 3 | 3 | 19 | 59.31 |
ClC1=CON=C1NCC#C | C#CCNc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 156.572 | 38.8357 | 1.3731 | 3 | 1 | 15 | 38.06 |
CC=CC1=NC(C=C)=CS1 | C=Cc1csc(C=CC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 46.913 | 2.8192 | 2 | 0 | 19 | 12.89 |
NCC1=CC(=CS1)[N+]([O-])=O | NCc1cc([N+](=O)[O-])cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 158.182 | 38.8648 | 1.115 | 4 | 1 | 16 | 69.16 |
CC#CCC1=CSC(N)=N1 | CC#CCc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
NC1=C(O)SC(=N)N1C=C | C=Cn1c(N)c(O)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 157.198 | 40.6279 | 0.41737 | 5 | 3 | 17 | 75.03 |
NC(=S)N(CC1CO1)C=C | C=CN(CC1CO1)C(N)=S | false | CCC(CC1CC1)C(C)C | C1CO1 | 158.226 | 43.4284 | 0.0743 | 2 | 1 | 20 | 41.79 |
O=C1NC2=C(S1)N1CC1C2 | O=c1[nH]c2c(s1)N1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)N1CC1C2 | 154.194 | 39.7777 | 0.1811 | 3 | 1 | 16 | 35.87 |
NCC1=C(Cl)C(=NN1)C#C | C#Cc1n[nH]c(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 155.588 | 39.4241 | 0.5031 | 2 | 2 | 16 | 54.7 |
NC1=CSC(C#C)=C1C=O | C#Cc1scc(N)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.19 | 42.0539 | 1.1241 | 3 | 1 | 15 | 43.09 |
NN1C(=C)CC=CNC1=S | C=C1CC=CNC(=S)N1N | false | CC1CCCCC(C)C1C | C=C1CC=CNC(=S)N1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
CC(N)C1=C(N)SNC1=O | CC(N)c1c(N)s[nH]c1=O | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 159.214 | 41.9545 | 0.0383 | 4 | 3 | 19 | 84.9 |
C=COS(=O)(=O)C1CCO1 | C=COS(=O)(=O)C1CCO1 | true | CCCC(C)(C)C1CCC1 | C1COC1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CC1CC1C1=CNC(=O)S1 | CC1CC1c1c[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]cc(C2CC2)s1 | 155.222 | 41.4617 | 1.5598 | 2 | 1 | 19 | 32.86 |
CC(C)(C)N1N=CSC1=N | CC(C)(C)n1ncsc1=N | false | CC1CCCC1C(C)(C)C | N=c1[nH]ncs1 | 157.242 | 40.9547 | 1.17907 | 4 | 1 | 21 | 41.67 |
CNC1CC(=C)CS1(=O)=O | C=C1CC(NC)S(=O)(=O)C1 | false | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC1=CSC(=N)N1CC=C | C=CCn1c(C)csc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 154.238 | 43.0977 | 1.52349 | 3 | 1 | 20 | 28.78 |
NC(=N)S(=O)(=O)CCC=C | C=CCCS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 162.214 | 40.5149 | -0.12923 | 3 | 2 | 20 | 84.01 | |
O=S1(=O)C2NC1(C=C2)C#N | N#CC12C=CC(N1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1N2 | 156.166 | 33.3275 | -0.87982 | 4 | 1 | 14 | 69.96 |
OCC1CC(CO)S1(=O)=O | O=S1(=O)C(CO)CC1CO | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 166.198 | 35.2844 | -1.4733 | 4 | 2 | 20 | 74.6 |
OCCCOC1=CC=NS1 | OCCCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 39.3118 | 0.9043 | 4 | 1 | 19 | 42.35 |
CCCCC1=NSN=C1C | CCCCc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 156.254 | 43.258 | 2.18912 | 3 | 0 | 22 | 25.78 |
ClC1=C2CCN2N=C1C=O | O=Cc1nn2c(c1Cl)CC2 | false | CCC1CC2CCC2C1C | c1cc2n(n1)CC2 | 156.572 | 36.3285 | 0.9051 | 3 | 0 | 15 | 34.89 |
CC1=CC=C(NCCN)S1 | Cc1ccc(NCCN)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.6001 | 1.42712 | 3 | 2 | 22 | 38.05 |
CC1(CO1)C1CNC(=S)N1 | CC1(C2CNC(=S)N2)CO1 | false | CC1CCC(C2(C)CC2)C1 | S=C1NCC(C2CO2)N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 36.59 |
ClC1=CC(ON=C1)=NN=C | C=NN=c1cc(Cl)cno1 | false | CCCC1CCCC(C)C1 | N=c1cccno1 | 157.56 | 36.625 | 0.8443 | 4 | 0 | 14 | 50.75 |
NC(=S)N1CCC1C1CN1 | NC(=S)N1CCC1C1CN1 | true | CC(C)C1CCC1C1CC1 | C1CC(C2CN2)N1 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 51.2 |
N=CNC1=NSC(=C1)C#N | N#Cc1cc(NC=N)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.182 | 39.2354 | 1.03375 | 4 | 2 | 14 | 72.56 |
C#CC1CCC2=C1SN=N2 | C#CC1CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 150.206 | 39.804 | 1.2011 | 3 | 0 | 16 | 25.78 |
CC(C=O)C1=CSC(=N)N1 | CC(C=O)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 39.0034 | 0.85807 | 3 | 2 | 18 | 56.71 |
O=C1NC2=C(CNC=N2)S1 | O=c1[nH]c2c(s1)CNC=N2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CNC=N2 | 155.182 | 39.9314 | 0.1994 | 4 | 2 | 15 | 57.25 |
CN(C(N)=S)C1=CCNC1 | CN(C(N)=S)C1=CCNC1 | true | CC(C)C(C)C1CCCC1 | C1=CCNC1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
CCCCOCS(N)(=O)=O | CCCCOCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 167.23 | 38.8342 | 0.0491 | 3 | 1 | 23 | 69.39 | |
NCCC1CNC(=S)NO1 | NCCC1CNC(=S)NO1 | true | CCCC1CCC(C)CC1 | S=C1NCCON1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
OC1=CN2NCCC2=C1Cl | Oc1cn2c(c1Cl)CCN2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)NCC2 | 158.588 | 39.0385 | 0.9467 | 3 | 2 | 17 | 37.19 |
CNC1=C(OC)SC(N)=C1 | CNc1cc(N)sc1OC | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.226 | 44.8301 | 1.3806 | 4 | 2 | 20 | 47.28 |
CC=C1C=CCN1C(N)=S | CC=C1C=CCN1C(N)=S | true | CCC1CCCC1C(C)C | C=C1C=CCN1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CCOC1=C(CN)SC=N1 | CCOc1ncsc1CN | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 41.1744 | 1.0005 | 4 | 1 | 20 | 48.14 |
O=C1SN=CN1N1CCC1 | O=c1sncn1N1CCC1 | false | CC1CCCC1C1CCC1 | O=c1sncn1N1CCC1 | 157.198 | 38.942 | -0.3535 | 5 | 0 | 17 | 38.13 |
O=S1(=O)CCCC2OCC12 | O=S1(=O)CCCC2OCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCCC2OCC21 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
C1OC2=CSC=C2OC=C1 | C1=COc2cscc2OC1 | false | C1CCC2CCCC2CC1 | C1=COc2cscc2OC1 | 154.19 | 39.582 | 2.033 | 3 | 0 | 16 | 18.46 |
CC1=CSC2=C1OCCC2 | Cc1csc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCCO2 | 154.234 | 42.872 | 2.38152 | 2 | 0 | 20 | 9.23 |
CC(=O)C1=CC(O)=C(C)S1 | CC(=O)c1cc(O)c(C)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 156.206 | 40.7253 | 1.96472 | 3 | 1 | 18 | 37.3 |
NC1=NSC(CO)=C1C#C | C#Cc1c(N)nsc1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 40.3842 | 0.1989 | 4 | 2 | 16 | 59.14 |
CC1CC2=C(C=CS2)N1C | CC1Cc2sccc2N1C | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCN2 | 153.25 | 45.888 | 2.1289 | 2 | 0 | 21 | 3.24 |
C=CC=NOS(=O)(=O)C#C | C#CS(=O)(=O)ON=CC=C | false | CCCCCC(C)(C)CC | 159.166 | 37.5268 | 0.0953 | 4 | 0 | 15 | 55.73 | |
OC(C1CC1)C1=NN=NS1 | OC(c1nnns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C1CC1Cc1nnns1 | 157.198 | 35.3878 | 0.3765 | 5 | 1 | 17 | 58.9 |
CC1N(O)C=NCS1(=O)=O | CC1N(O)C=NCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CN=CNC1 | 164.186 | 35.3663 | -0.5622 | 5 | 1 | 18 | 69.97 |
CC(C)C1=CSC=C1C=O | CC(C)c1cscc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.234 | 43.7955 | 2.684 | 2 | 0 | 20 | 17.07 |
O=S1(=O)CC2(CC2)C2CN12 | O=S1(=O)CC2(CC2)C2CN21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)CC2(CC2)C2CN21 | 159.21 | 35.9478 | -0.2058 | 2 | 0 | 19 | 37.15 |
CCC1=C(CN)SC=C1O | CCc1c(O)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 43.2532 | 1.4748 | 3 | 2 | 21 | 46.25 |
CNN1C(=S)NC(=C)C1=C | C=c1[nH]c(=S)n(NC)c1=C | false | CCC1C(C)CC(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 155.226 | 45.1954 | -0.46041 | 3 | 2 | 19 | 32.75 |
CCN1C(C)COS1(=O)=O | CCN1C(C)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)NCCO1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CCC1=C(CC=C)N=CS1 | C=CCc1ncsc1CC | false | CCCC1CCCC1CC | c1cscn1 | 153.25 | 45.393 | 2.434 | 2 | 0 | 21 | 12.89 |
OS(=O)(=O)C1C=CC2CC12 | O=S(=O)(O)C1C=CC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1=CC2CC2C1 | 160.194 | 36.0736 | 0.4487 | 2 | 1 | 18 | 54.37 |
CN1CC(=O)CNS1(=O)=O | CN1CC(=O)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CNS(=O)(=O)NC1 | 164.186 | 34.5595 | -1.6647 | 3 | 1 | 18 | 66.48 |
CN=C1NC(CCO)=CS1 | CN=c1[nH]c(CCO)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 158.226 | 40.9465 | 0.1415 | 3 | 2 | 20 | 48.38 |
CNCCCC1=CC=CS1 | CNCCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.266 | 46.5667 | 1.9001 | 2 | 1 | 23 | 12.03 |
CN1C(=S)NOCC1(C)C | CN1C(=S)NOCC1(C)C | true | CC1CCCC(C)(C)C1C | S=C1NCCON1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
NC1=C(Cl)C2=C(CCO2)N1 | Nc1[nH]c2c(c1Cl)OCC2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)CCO2 | 158.588 | 39.4141 | 1.1852 | 2 | 2 | 17 | 51.04 |
CC1=NC2=CSC(=O)N2N1 | Cc1nc2csc(=O)n2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1scc2nc[nH]n12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC1CN2CC2S(=O)(=O)O1 | CC1CN2CC2S(=O)(=O)O1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)OCCN2CC21 | 163.198 | 34.8278 | -0.6234 | 4 | 0 | 19 | 46.38 |
N#CC1CC1C1=NSC=N1 | N#CC1CC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)ns1 | 151.194 | 36.37 | 1.16518 | 4 | 0 | 15 | 49.57 |
CCNC1=NSC(C=O)=N1 | CCNc1nsc(C=O)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 39.4602 | 0.7824 | 5 | 1 | 17 | 54.88 |
CC1=CC(=N)C=C(Cl)C=C1 | Cc1ccc(Cl)cc(=N)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccc1 | 153.612 | 42.0437 | 2.12789 | 1 | 1 | 18 | 23.85 |
CC1C=CC2=C1C(=O)SN2 | CC1C=Cc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2c1CC=C2 | 153.206 | 42.3887 | 1.5667 | 2 | 1 | 17 | 32.86 |
COC(C)C1=CSNC1=O | COC(C)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 159.21 | 40.3637 | 1.1438 | 3 | 1 | 19 | 42.09 |
N#CC=CNC1=CSN=N1 | N#CC=CNc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.182 | 38.2847 | 0.98728 | 5 | 1 | 14 | 61.6 |
CNC(=S)NC=CCC#N | CNC(=S)NC=CCC#N | true | CCCCCCC(C)CC | 155.226 | 44.1634 | 0.50768 | 2 | 2 | 19 | 47.85 | |
CC1COC2=CSC=C2C1 | CC1COc2cscc2C1 | false | CC1CCC2CCCC2C1 | c1scc2c1CCCO2 | 154.234 | 42.682 | 2.3191 | 2 | 0 | 20 | 9.23 |
CNC(=S)N(C=C)C(N)=O | C=CN(C(N)=O)C(=S)NC | false | CCC(C)C(CC)C(C)C | 159.214 | 43.2771 | 0.0149 | 2 | 2 | 19 | 58.36 | |
CCCC(=C)CS(O)(=O)=O | C=C(CCC)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 164.226 | 40.4636 | 1.2305 | 2 | 1 | 22 | 54.37 | |
CC(OCS(C)(=O)=O)C#N | CC(C#N)OCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.198 | 35.8708 | -0.08282 | 4 | 0 | 19 | 67.16 | |
CCC#CC1=CSC(O)=C1 | CCC#Cc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.1528 | 2.2152 | 2 | 1 | 18 | 20.23 |
C=COC1=C2CNC2=NS1 | C=COc1snc2c1CN2 | false | CCCC1CCC2CCC12 | c1snc2c1CN2 | 154.194 | 40.2657 | 1.5909 | 4 | 1 | 16 | 34.15 |
C=CN1CCC(=O)S1(=O)=O | C=CN1CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CCNS1(=O)=O | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
CC1=C2CON=C2N(N)S1 | CC1=C2CON=C2N(N)S1 | true | CC1CC(C)C2CCCC12 | C1=C2CON=C2NS1 | 157.198 | 39.7044 | 0.4416 | 5 | 1 | 17 | 50.85 |
CCC1CCS(=O)(=O)C1=O | CCC1CCS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CCCS1(=O)=O | 162.21 | 37.1918 | 0.3577 | 3 | 0 | 20 | 51.21 |
NC1=C(O)N2SC=CC2=C1 | Nc1cc2ccsn2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
CN1CC(NC1=S)C1CN1 | CN1CC(C2CN2)NC1=S | false | CC1CC(C2CC2)CC1C | S=C1NCC(C2CN2)N1 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 37.21 |
NCCCOC1=NSN=C1 | NCCCOc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 159.214 | 39.0754 | 0.2657 | 5 | 1 | 19 | 61.03 |
NC1=C2CC(=N)NC2=CS1 | N=C1Cc2c(csc2N)N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2cscc2N1 | 153.21 | 43.7848 | 1.27557 | 3 | 3 | 17 | 61.9 |
NNC(=S)N(O)C=CC=C | C=CC=CN(O)C(=S)NN | false | CCCCC(C)C(C)CC | 159.214 | 42.8836 | 0.1255 | 3 | 3 | 19 | 61.52 | |
NCC=CN1SC(=O)N=C1 | NCC=Cn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 157.198 | 40.7584 | -0.2658 | 5 | 1 | 17 | 60.91 |
CC1=CC(=O)N=CC(Cl)=C1 | Cc1cc(Cl)cnc(=O)c1 | false | CC1CCC(C)CC(C)C1 | O=c1cccccn1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
CC1=C(O)C(CO)=C(C)S1 | Cc1sc(C)c(CO)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.222 | 41.3806 | 1.56284 | 3 | 2 | 20 | 40.46 |
CC1=CN2C(SN=C2N)=C1 | Cc1cc2snc(N)n2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2sncn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CCCOC1=NC(N)=NS1 | CCCOc1nc(N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 159.214 | 40.1074 | 0.9091 | 5 | 1 | 19 | 61.03 |
CCC=CC1=C(N)C=NS1 | CCC=Cc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
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