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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)NC1=NN=C(C)S1 | CC(=O)Nc1nnc(C)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 157.198 | 38.9497 | 0.80492 | 4 | 1 | 17 | 54.88 |
CC1=CSC(=N)N1C1CC1 | Cc1csc(=N)n1C1CC1 | false | CC1CCC(C)C1C1CC1 | N=c1sccn1C1CC1 | 154.238 | 41.1717 | 1.67239 | 3 | 1 | 20 | 28.78 |
NC1=NSC=C1C1CCN1 | Nc1nscc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1nscc1C1CCN1 | 155.226 | 41.8871 | 0.7597 | 4 | 2 | 19 | 50.94 |
NC1CNS(=O)(=O)C2CC12 | NC1CNS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NCCC2CC21 | 162.214 | 36.7929 | -1.3648 | 3 | 2 | 20 | 72.19 |
CC(=C)C(N)CS(O)(=O)=O | C=C(C)C(N)CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 165.214 | 39.205 | -0.2224 | 3 | 2 | 21 | 80.39 | |
C=CC#CC1=NNC(=O)S1 | C=CC#Cc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 152.178 | 39.8097 | 0.3689 | 3 | 1 | 14 | 45.75 |
CN(C)C1=C2COC2=CS1 | CN(C)c1scc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 155.222 | 42.978 | 1.7065 | 3 | 0 | 19 | 12.47 |
C1N=CNC1C1=CSC=N1 | C1=NCC(c2cscn2)N1 | false | C1CCC(C2CCCC2)C1 | C1=NCC(c2cscn2)N1 | 153.21 | 41.3497 | 0.8157 | 4 | 1 | 17 | 37.28 |
CC1OC(CS1(=O)=O)C#N | CC1OC(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCOC1 | 161.182 | 33.7348 | -0.33042 | 4 | 0 | 17 | 67.16 |
CCC(N)C1=C(O)C=CS1 | CCC(N)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.238 | 43.2032 | 1.8635 | 3 | 2 | 21 | 46.25 |
CC(C)(CS(C)(=O)=O)C=O | CC(C)(C=O)CS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 164.226 | 39.5558 | 0.2561 | 3 | 0 | 22 | 51.21 | |
C=CC(=O)C1=CSC(=O)N1 | C=CC(=O)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 39.4672 | 0.8051 | 3 | 1 | 15 | 49.93 |
CC1NC(=S)NC2C(N)C12 | CC1NC(=S)NC2C(N)C12 | true | CC1CC(C)C2C(C)C2C1 | S=C1NCC2CC2N1 | 157.242 | 43.5848 | -0.8217 | 2 | 3 | 21 | 50.08 |
C#CC1CN=C2SN=CN12 | C#CC1CN=C2SN=CN21 | false | CCC1CCC2CCCC12 | C1=NSC2=NCCN12 | 151.194 | 42.845 | 0.3499 | 4 | 0 | 15 | 27.96 |
CNN(C)C(=S)NC(C)=C | C=C(C)NC(=S)N(C)NC | false | CCC(C)C(C)CC(C)C | 159.258 | 47.3704 | 0.4607 | 2 | 2 | 23 | 27.3 | |
NC1=C(CC=C)C(N)=CS1 | C=CCc1c(N)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 154.238 | 47.0448 | 1.641 | 3 | 2 | 20 | 52.04 |
CNC1=NSN=C1C#CC | CC#Cc1nsnc1NC | false | CCCC1CCCC1CC | c1cnsn1 | 153.21 | 42.0077 | 0.9512 | 4 | 1 | 17 | 37.81 |
COCC1CNS(=O)(=O)C1 | COCC1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 165.214 | 37.1555 | -0.818 | 3 | 1 | 21 | 55.4 |
NS(=O)(=O)C12CNCC1O2 | NS(=O)(=O)C12CNCC1O2 | true | CC(C)(C)C12CCCC1C2 | C1NCC2OC12 | 164.186 | 33.5809 | -2.0268 | 4 | 2 | 18 | 84.72 |
CN1C(=S)N(N)CC1(C)C | CN1C(=S)N(N)CC1(C)C | true | CC1CC(C)(C)C(C)C1C | S=C1NCCN1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.5 |
CCC1CS(=O)(=O)C=NO1 | CCC1CS(=O)(=O)C=NO1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=NOCC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
NC1=C2N=CSC2=C(O)N1 | Nc1[nH]c(O)c2scnc12 | false | CC1CC(C)C2CCCC12 | c1nc2c[nH]cc2s1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
ON1CC=NN(C=C)C1=S | C=CN1N=CCN(O)C1=S | false | CCC1CCCC(C)C1C | S=C1NCC=NN1 | 157.198 | 41.6185 | 0.4074 | 3 | 1 | 17 | 39.07 |
CC(CN)C(=C)S(N)(=O)=O | C=C(C(C)CN)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 40.4656 | -0.6166 | 3 | 2 | 22 | 86.18 | |
CC1=C(Cl)C(=O)N(N)C=N1 | Cc1ncn(N)c(=O)c1Cl | false | CC1CCC(C)C(C)C1C | O=c1ccnc[nH]1 | 159.576 | 38.3944 | -0.08108 | 4 | 1 | 16 | 60.91 |
CC1N=CN2N=CC(Cl)=C12 | CC1N=Cn2ncc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=NCc2ccnn21 | 155.588 | 39.542 | 1.4875 | 3 | 0 | 16 | 30.18 |
CC1CC1N1SC=CC1=O | CC1CC1n1sccc1=O | false | CC1CCCC1C1CC1C | O=c1ccsn1C1CC1 | 155.222 | 41.397 | 1.4907 | 3 | 0 | 19 | 22 |
CC#CCN1SC(=O)C=N1 | CC#CCn1ncc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cn[nH]s1 | 154.194 | 39.824 | 0.3281 | 4 | 0 | 16 | 34.89 |
OCC#CC1=CC(O)=CS1 | OCC#Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.19 | 39.9476 | 0.7975 | 3 | 2 | 16 | 40.46 |
CC1OS(=O)(=O)C2(C)OC12 | CC1OS(=O)(=O)C2(C)OC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)OCC2OC21 | 164.182 | 32.7448 | -0.1501 | 4 | 0 | 18 | 55.9 |
CC(N)C(=C)C1=CSC=C1 | C=C(c1ccsc1)C(C)N | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 153.25 | 47.0024 | 2.1085 | 2 | 1 | 21 | 26.02 |
CC(C)(O)C1=CNC=C1Cl | CC(C)(O)c1c[nH]cc1Cl | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 159.616 | 41.0475 | 1.8955 | 1 | 2 | 20 | 36.02 |
CN(C=O)C1=CC(O)=CS1 | CN(C=O)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 40.4508 | 1.0463 | 3 | 1 | 17 | 40.54 |
CN1C=C(CCN)SC1=N | Cn1cc(CCN)sc1=N | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.242 | 41.9031 | 0.06727 | 4 | 2 | 21 | 54.8 |
C=C1NC(=S)NCC2OC12 | C=C1NC(=S)NCC2OC12 | true | CC1CCC2CC2C(C)C1 | C=C1NC(=S)NCC2OC12 | 156.21 | 41.5374 | -0.2548 | 2 | 2 | 18 | 36.59 |
COC1=C(O)SC(C=C)=C1 | C=Cc1cc(OC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 42.6268 | 2.1053 | 3 | 1 | 18 | 29.46 |
C1CCC2=CSC=C2CC1 | c1scc2c1CCCCC2 | false | C1CCC2CCCC2CC1 | c1scc2c1CCCCC2 | 152.262 | 45.578 | 3.017 | 1 | 0 | 22 | 0 |
CNC1=C(Cl)C(=N)N=CO1 | CNc1ocnc(=N)c1Cl | false | CCC1CCCC(C)C1C | N=c1ccocn1 | 159.576 | 36.9144 | 0.84917 | 4 | 2 | 16 | 61.91 |
NCC1=CN(C=C)C=C1Cl | C=Cn1cc(Cl)c(CN)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 156.616 | 43.7204 | 1.7007 | 2 | 1 | 19 | 30.95 |
CC1=CC(=CS1)C(N)CO | Cc1cc(C(N)CO)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 43.0702 | 1.04862 | 3 | 2 | 21 | 46.25 |
CNC1=CC=C(Cl)C(O)=C1 | CNc1ccc(Cl)c(O)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 157.6 | 42.6635 | 2.0873 | 2 | 2 | 18 | 32.26 |
CCC(C)(C)N(N)C(N)=S | CCC(C)(C)N(N)C(N)=S | true | CCC(C)(C)C(C)C(C)C | 161.274 | 47.1818 | 0.5943 | 2 | 2 | 25 | 55.28 | |
OC1=CSC(CCC=C)=N1 | C=CCCc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.2968 | 1.9673 | 3 | 1 | 19 | 33.12 |
CCN1CCNS(=O)(=O)C1 | CCN1CCNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCN1 | 164.23 | 39.0365 | -0.8012 | 3 | 1 | 22 | 49.41 |
O=C1NC(=S)N2C=NC=C12 | O=C1NC(=S)n2cncc21 | false | CC1CC(C)C2CCCC12 | O=C1NC(=S)n2cncc21 | 153.166 | 37.6892 | -0.2405 | 4 | 1 | 13 | 46.92 |
O=C1CC2CS(=O)(=O)C2N1 | O=C1CC2CS(=O)(=O)C2N1 | true | CC1CC2CC(C)(C)C2C1 | O=C1CC2CS(=O)(=O)C2N1 | 161.182 | 33.8245 | -1.123 | 3 | 1 | 17 | 63.24 |
CCNS(=O)(=O)NCCO | CCNS(=O)(=O)NCCO | true | CCCCC(C)(C)CCC | 168.218 | 37.685 | -1.5774 | 3 | 3 | 22 | 78.43 | |
OCCCC1=CC(Cl)=CS1 | OCCCc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 176.668 | 44.7358 | 2.3264 | 2 | 1 | 19 | 20.23 |
CC1=CC(=N)N=CS1(=O)=O | CC1=CC(=N)N=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | N=C1C=CS(=O)(=O)C=N1 | 158.182 | 38.8955 | 0.32417 | 3 | 1 | 16 | 70.35 |
CC1CNC(=S)NCC1=C | C=C1CNC(=S)NCC1C | false | CC1CCC(C)C(C)CC1 | C=C1CCNC(=S)NC1 | 156.254 | 46.9074 | 0.6564 | 1 | 2 | 22 | 24.06 |
CC1=CCC2=C(O1)N=CS2 | CC1=CCc2scnc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2ncsc2C1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
COS(=O)(=O)C1CC(C)N1 | COS(=O)(=O)C1CC(C)N1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 55.4 |
O=CC(=O)NC1=CC=CS1 | O=CC(=O)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.178 | 39.0127 | 0.8855 | 3 | 1 | 15 | 46.17 |
OCCC1C=CCS1(=O)=O | O=S1(=O)CC=CC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
OC1C(=C)CC2=C1SN=N2 | C=C1Cc2nnsc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2nnsc2C1 | 154.194 | 37.7128 | 0.6838 | 4 | 1 | 16 | 46.01 |
CC(C)C(=C)C1=CSC=N1 | C=C(c1cscn1)C(C)C | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 153.25 | 45.986 | 2.8123 | 2 | 0 | 21 | 12.89 |
CNS(=O)(=O)C#CCC=C | C=CCC#CS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
NCCCOCS(N)(=O)=O | NCCCOCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.5976 | -1.4022 | 4 | 2 | 22 | 95.41 | |
CCON1C(C)CNC1=S | CCON1C(=S)NCC1C | false | CCCC1C(C)CCC1C | S=C1NCCN1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
CC1NC(C1=O)S(N)(=O)=O | CC1NC(S(N)(=O)=O)C1=O | false | CC1CC(C(C)(C)C)C1C | O=C1CNC1 | 164.186 | 34.4999 | -1.8382 | 4 | 2 | 18 | 89.26 |
CC12CS(=O)(=O)C=CC1N2 | CC12CS(=O)(=O)C=CC1N2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)C=CC2NC2C1 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
CN1NC(=O)C2=CSC=C12 | Cn1[nH]c(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | O=c1[nH][nH]c2cscc12 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CCC(N)C=CNC(N)=S | CCC(N)C=CNC(N)=S | true | CCC(C)CCCC(C)C | 159.258 | 47.3275 | 0.0706 | 2 | 3 | 23 | 64.07 | |
NCC#CC1=NC(=O)NS1 | NCC#Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 155.182 | 38.6671 | -0.8584 | 4 | 2 | 15 | 71.77 |
CC(=O)NNC(=S)N1CC1 | CC(=O)NNC(=S)N1CC1 | true | CC(C)CCC(C)C1CC1 | C1CN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.14 |
CNC1=C(SN=C1)C1CO1 | CNc1cnsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)sn1 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 37.45 |
ClC1=CSC(C=C)=C1C#N | C=Cc1scc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 169.636 | 44.135 | 2.91618 | 2 | 0 | 14 | 23.79 |
CC1=C2NSC(=O)C2=CN1 | Cc1[nH]cc2c(=O)s[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2c[nH]cc12 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
CS(=O)(=O)NC1=CNC=C1 | CS(=O)(=O)Nc1cc[nH]c1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 160.198 | 39.2592 | 0.3862 | 2 | 2 | 18 | 61.96 |
O=CCNCC1=NN=CS1 | O=CCNCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 157.198 | 37.6797 | -0.1734 | 5 | 1 | 17 | 54.88 |
COC1=CS(=O)(=O)CC1C | COC1=CS(=O)(=O)CC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 162.21 | 38.0428 | 0.5387 | 3 | 0 | 20 | 43.37 |
CN=CN1CC(=C)NC1=S | C=C1CN(C=NC)C(=S)N1 | false | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
O=CC1=CC=C2SC=CN12 | O=Cc1ccc2sccn12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 151.19 | 40.6615 | 1.8133 | 3 | 0 | 15 | 21.48 |
NS(=O)(=O)N1CCC(=C)C1 | C=C1CCN(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CCNC1 | 162.214 | 38.4372 | -0.5482 | 2 | 1 | 20 | 63.4 |
C=C1C(=N)NC2=C1SC=N2 | C=C1C(=N)Nc2ncsc21 | false | CC1CC2CCCC2C1C | C=C1C(=N)Nc2ncsc21 | 151.194 | 42.4974 | 1.55907 | 3 | 2 | 15 | 48.77 |
CC1=NC(=CS1)C(=C)CN | C=C(CN)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
O=S1(=O)NCC2(CC12)C#N | N#CC12CNS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CC21 | 158.182 | 33.3735 | -0.79832 | 3 | 1 | 16 | 69.96 |
NC1C2C1S(=O)(=O)NC2=O | NC1C2C(=O)NS(=O)(=O)C12 | false | CC1CC(C)(C)C2C(C)C12 | O=C1NS(=O)(=O)C2CC12 | 162.17 | 32.3159 | -2.2283 | 4 | 2 | 16 | 89.26 |
CC1=CSC2=C1SC=C2O | Cc1csc2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
O=S1(=O)CCC2(COC2)N1 | O=S1(=O)CCC2(COC2)N1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CCC2(COC2)N1 | 163.198 | 35.0895 | -0.9215 | 3 | 1 | 19 | 55.4 |
CS(=O)(=O)C=CNCC#N | CS(=O)(=O)C=CNCC#N | true | CCCCCCC(C)(C)C | 160.198 | 37.5995 | -0.38462 | 4 | 1 | 18 | 69.96 | |
COC1C2NNS(=O)(=O)C12 | COC1C2NNS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)NNC2CC21 | 164.186 | 33.5642 | -1.8102 | 4 | 2 | 18 | 67.43 |
CC1CNS(=O)(=O)C1=CN | CC1CNS(=O)(=O)C1=CN | true | CCC1C(C)CCC1(C)C | C=C1CCNS1(=O)=O | 162.214 | 38.3569 | -0.6444 | 3 | 2 | 20 | 72.19 |
CC1=C(NS(=O)(=O)C1)C#C | C#CC1=C(C)CS(=O)(=O)N1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 157.194 | 38.4555 | -0.1734 | 2 | 1 | 17 | 46.17 |
NC1=CC(Cl)=C(O1)[N+]([O-])=O | Nc1cc(Cl)c([N+](=O)[O-])o1 | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 162.532 | 34.7848 | 1.4234 | 4 | 1 | 13 | 82.3 |
NC1=CSN(CC#N)C1=N | N#CCn1scc(N)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 154.198 | 38.1891 | 0.13485 | 5 | 2 | 16 | 78.59 |
OCC#CC1=CSC(=N)N1 | N=c1[nH]c(C#CCO)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.194 | 38.4882 | -0.10053 | 3 | 3 | 16 | 59.87 |
OCC1CN2C=CSC2=N1 | OCC1CN2C=CSC2=N1 | true | CCC1CC2CCCC2C1 | C1=CN2CCN=C2S1 | 156.21 | 41.7458 | 0.2369 | 4 | 1 | 18 | 35.83 |
CC1NC11CCS(=O)(=O)C1 | CC1NC12CCS(=O)(=O)C2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CCC2(CN2)C1 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 56.08 |
CC1CNC(=S)NCC1N | CC1CNC(=S)NCC1N | true | CC1CCC(C)C(C)CC1 | S=C1NCCCCN1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
CNC1(COS1(=O)=O)C#C | C#CC1(NC)COS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 161.182 | 35.4955 | -1.1047 | 4 | 1 | 17 | 55.4 |
CCC(=O)C1=CC(=O)SN1 | CCC(=O)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 39.5612 | 1.0291 | 3 | 1 | 17 | 49.93 |
CNC1=NSC(CN)=C1O | CNc1nsc(CN)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 159.214 | 41.2169 | 0.3491 | 5 | 3 | 19 | 71.17 |
CCN1C(=O)SNC1=NC | CCn1c(=NC)[nH]sc1=O | false | CCC1CCC(C)C1CC | N=c1[nH]sc(=O)[nH]1 | 159.214 | 40.0907 | -0.2117 | 4 | 1 | 19 | 50.15 |
NC1=NC(C=C)=C(S1)C#C | C#Cc1sc(N)nc1C=C | false | CCC1CC(C)CC1CC | c1cscn1 | 150.206 | 44.5524 | 1.3496 | 3 | 1 | 16 | 38.91 |
CC1=NC2=C(ON1)SN=C2 | CC1=Nc2cnsc2ON1 | false | CC1CCC2CCCC2C1 | C1=Nc2cnsc2ON1 | 155.182 | 38.6467 | 1.09 | 5 | 1 | 15 | 46.51 |
CNC1=C(NC(=O)S1)C=C | C=Cc1[nH]c(=O)sc1NC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 156.21 | 44.5774 | 1.1211 | 3 | 2 | 18 | 44.89 |
OC1=CSN=C1C1CCO1 | Oc1csnc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)ns1 | 157.194 | 37.0888 | 1.3101 | 4 | 1 | 17 | 42.35 |
CC=CCNC(=S)NC=N | CC=CCNC(=S)NC=N | true | CCCCCC(C)CCC | 157.242 | 47.3341 | 0.63367 | 2 | 3 | 21 | 47.91 | |
C=CC1=NC(CC=O)=NS1 | C=Cc1nc(CC=O)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 39.768 | 0.9225 | 4 | 0 | 16 | 42.85 |
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