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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C1(CC=C)CN1 | C=CCC1(S(=O)(=O)O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 163.198 | 37.0963 | -0.2502 | 3 | 2 | 19 | 76.31 |
CC1=C(O)NC2=CSC=C12 | Cc1c(O)[nH]c2cscc12 | false | CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
S=C1NCC2(CO2)C=NN1 | S=C1NCC2(C=NN1)CO2 | false | CC1CCCC2(CC1)CC2 | S=C1NCC2(C=NN1)CO2 | 157.198 | 40.9114 | -0.7811 | 3 | 2 | 17 | 48.95 |
CC1CS(=O)(=O)NNC1=O | CC1CS(=O)(=O)NNC1=O | true | CC1CCC(C)(C)CC1C | O=C1CCS(=O)(=O)NN1 | 164.186 | 34.2292 | -1.4133 | 3 | 2 | 18 | 75.27 |
CC1(N)C=CC2=C1SC=N2 | CC1(N)C=Cc2ncsc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2ncsc2C1 | 152.222 | 42.6874 | 1.3438 | 3 | 1 | 18 | 38.91 |
CCC1=C(O)C(C=O)=CS1 | CCc1scc(C=O)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.206 | 40.7493 | 1.8286 | 3 | 1 | 18 | 37.3 |
NC(CCO)C1=CC=CS1 | NC(CCO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 157.238 | 42.9502 | 1.1303 | 3 | 2 | 21 | 46.25 |
CC(C)OC1=CSC=C1C | Cc1cscc1OC(C)C | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.25 | 44.82 | 2.84372 | 2 | 0 | 22 | 9.23 |
CN1C(=C)NS(=O)(=O)C1=N | C=C1NS(=O)(=O)C(=N)N1C | false | CC1CC(C)(C)C(C)C1C | C=C1NC(=N)S(=O)(=O)N1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
C=CCC#CC1=NSN=N1 | C=CCC#Cc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 151.194 | 39.396 | 0.8607 | 4 | 0 | 15 | 38.67 |
CN=CN(C)C1=NSC=C1 | CN=CN(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.226 | 44.933 | 1.2374 | 3 | 0 | 19 | 28.49 |
CC1=C(SN=N1)C(=O)C=C | C=CC(=O)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.194 | 39.1735 | 1.21522 | 4 | 0 | 16 | 42.85 |
CC1(C)C=NN=CS1(=O)=O | CC1(C)C=NN=CS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)C=NN=CC1 | 160.198 | 39.9828 | 0.2075 | 4 | 0 | 18 | 58.86 |
CN=C1NN=C(CCO)S1 | CN=c1[nH]nc(CCO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 159.214 | 38.7415 | -0.4635 | 4 | 2 | 19 | 61.27 |
CC(=O)C(O)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)C(C)=O | false | CCC(C)(C)C(C)C(C)C | 162.166 | 34.4406 | -1.1007 | 4 | 1 | 16 | 71.44 | |
CC1C2(CC2)COS1(=O)=O | CC1C2(CC2)COS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CC2)CO1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CCOS(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 164.182 | 35.3856 | -0.6957 | 4 | 1 | 18 | 63.6 | |
O=S1(=O)CC(C#N)C2OC12 | N#CC1CS(=O)(=O)C2OC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2OC21 | 159.166 | 31.5508 | -0.72052 | 4 | 0 | 15 | 70.46 |
CC1=C(Cl)C(C=C)=C(C)N1 | C=Cc1c(C)[nH]c(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.628 | 45.3677 | 2.92794 | 0 | 1 | 20 | 15.79 |
C=C(C#N)C1=CNC(=N)S1 | C=C(C#N)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 151.194 | 39.1714 | 1.09245 | 3 | 2 | 15 | 63.43 |
CN(O)S(=O)(=O)N1CCC1 | CN(O)S(=O)(=O)N1CCC1 | true | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 166.202 | 34.6593 | -0.7421 | 3 | 1 | 20 | 60.85 |
CC1=C2C(ON=C2C)=CS1 | Cc1noc2csc(C)c12 | false | CC1CCC2CCC(C)C12 | c1noc2cscc12 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
CCC1=C(CC#N)N=NS1 | CCc1snnc1CC#N | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 38.604 | 1.16658 | 4 | 0 | 17 | 49.57 |
O1N=NN=C1C1=CSC=C1 | c1cc(-c2nnno2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2nnno2)cs1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
COC1=C2OCCC2=CS1 | COc1scc2c1OCC2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 156.206 | 40.07 | 1.6916 | 3 | 0 | 18 | 18.46 |
CC1NCC(O)CS1(=O)=O | CC1NCC(O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCNC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
CCS(=O)(=O)CNC(N)=O | CCS(=O)(=O)CNC(N)=O | true | CCC(C)(C)CCC(C)C | 166.202 | 37.0469 | -0.9531 | 3 | 2 | 20 | 89.26 | |
NC1=CN2C=CSC2=C1Cl | Nc1cn2ccsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 172.64 | 44.6964 | 2.2364 | 3 | 1 | 15 | 30.43 |
NC1=C(Cl)C(=CO1)[N+]([O-])=O | Nc1occ([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 162.532 | 34.7848 | 1.4234 | 4 | 1 | 13 | 82.3 |
COC1C2COC1S2(=O)=O | COC1C2COC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2COC1C2 | 164.182 | 33.2448 | -0.8453 | 4 | 0 | 18 | 52.6 |
C1C2CC3=C(OC12)SN=C3 | c1nsc2c1CC1CC1O2 | false | C1CC2CC3CC3CC2C1 | c1nsc2c1CC1CC1O2 | 153.206 | 38.341 | 1.4665 | 3 | 0 | 17 | 22.12 |
NN=CCC1=CSC=C1Cl | NN=CCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.656 | 45.7124 | 1.8885 | 3 | 1 | 17 | 38.38 |
CNC1=NC(O)=C(CN)S1 | CNc1nc(O)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 41.2169 | 0.3491 | 5 | 3 | 19 | 71.17 |
OC1C2CC(C2)NS1(=O)=O | O=S1(=O)NC2CC(C2)C1O | false | CC1C2CC(C2)CC1(C)C | O=S1(=O)CC2CC(C2)N1 | 163.198 | 34.5743 | -0.9836 | 3 | 2 | 19 | 66.4 |
C=C1CCC2=C1SC(=N)N2 | C=C1CCc2[nH]c(=N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2[nH]c(=N)sc21 | 152.222 | 41.8794 | 1.51507 | 2 | 2 | 18 | 39.64 |
CN1OCCNCS1(=O)=O | CN1OCCNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNCCON1 | 166.202 | 35.5045 | -1.2597 | 4 | 1 | 20 | 58.64 |
OCC1CN1C1=NSN=C1 | OCC1CN1c1cnsn1 | false | CCC1CC1C1CCCC1 | c1nsnc1N1CC1 | 157.198 | 38.1288 | -0.281 | 5 | 1 | 17 | 49.02 |
NC1C2CCC2NS1(=O)=O | NC1C2CCC2NS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2CCC2N1 | 162.214 | 36.5429 | -1.0172 | 3 | 2 | 20 | 72.19 |
CC1=C2COCOC2=CS1 | Cc1scc2c1COCO2 | false | CC1CCC2CCCCC12 | c1scc2c1COCO2 | 156.206 | 39.34 | 1.92302 | 3 | 0 | 18 | 18.46 |
CN1C=NC2=C1SN=C2C | Cc1nsc2c1ncn2C | false | CC1CCC2C(C)CCC12 | c1nc2cnsc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
C=C1C=NOS(=O)(=O)C1=C | C=C1C=NOS(=O)(=O)C1=C | true | CC1CCCC(C)(C)C1C | C=C1C=NOS(=O)(=O)C1=C | 159.166 | 36.7768 | 0.4021 | 4 | 0 | 15 | 55.73 |
OCC1=CC(CC=C)=NS1 | C=CCc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.222 | 41.9378 | 1.3639 | 3 | 1 | 19 | 33.12 |
CC#CS(=O)(=O)C(=O)CO | CC#CS(=O)(=O)C(=O)CO | true | CCCC(C)(C)C(C)CC | 162.166 | 34.4626 | -1.0991 | 4 | 1 | 16 | 71.44 | |
CS(=O)(=O)C=CC#CC=C | C=CC#CC=CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 | |
CCC1=CC2=C(O1)SN=C2 | CCc1cc2cnsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CC1C(O)=CC2=C1SN=C2 | CC1C(O)=Cc2cnsc21 | false | CC1CC2CCCC2C1C | C1=Cc2cnsc2C1 | 153.206 | 41.1348 | 2.1591 | 3 | 1 | 17 | 33.12 |
CC(C=C)C(N)S(O)(=O)=O | C=CC(C)C(N)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.885 | -0.0189 | 3 | 2 | 21 | 80.39 | |
CCN(C)C1=CC(N)=CS1 | CCN(C)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.254 | 47.6754 | 1.7864 | 3 | 1 | 22 | 29.26 |
CCN1SN=C(OC)C1=N | CCn1snc(OC)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 159.214 | 38.1847 | 0.45257 | 5 | 1 | 19 | 50.9 |
N=C1NC(=S)N2CCCC12 | N=C1NC(=S)N2CCCC12 | true | CC1CC(C)C2CCCC12 | N=C1NC(=S)N2CCCC12 | 155.226 | 43.1884 | 0.31617 | 2 | 2 | 19 | 39.12 |
ClC1=CNC=C(C=C)C1=O | C=Cc1c[nH]cc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cc[nH]cc1 | 155.584 | 42.1637 | 1.6713 | 1 | 1 | 16 | 32.86 |
CCC1=CSC(C=C)=C1C | C=Cc1scc(CC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 152.262 | 48.525 | 3.26192 | 1 | 0 | 22 | 0 |
CC(C)(CCO)S(C)(=O)=O | CC(C)(CCO)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
CCC(=C)S(=O)(=O)CC#N | C=C(CC)S(=O)(=O)CC#N | false | CCCC(C)(C)C(C)CC | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CN(N=CC#C)C(=S)NO | C#CC=NN(C)C(=S)NO | false | CCCCC(C)C(C)CC | 157.198 | 42.6082 | -0.1991 | 3 | 2 | 17 | 47.86 | |
CCC(N)C1=C(Cl)C=NO1 | CCC(N)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 160.604 | 38.7324 | 1.7378 | 3 | 1 | 19 | 52.05 |
CNS(=O)(=O)C1(N)CNC1 | CNS(=O)(=O)C1(N)CNC1 | true | CCC(C)(C)C1(C)CCC1 | C1CNC1 | 165.218 | 37.7676 | -2.2062 | 4 | 3 | 21 | 84.22 |
CC1CC1C1=NSC(N)=N1 | CC1CC1c1nsc(N)n1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CC2)ns1 | 155.226 | 40.8434 | 1.2437 | 4 | 1 | 19 | 51.8 |
NCC1CC2=CSN=C2O1 | NCC1Cc2csnc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCO2 | 156.21 | 39.2884 | 0.4053 | 4 | 1 | 18 | 48.14 |
NS(=O)(=O)C1N=CN2CC12 | NS(=O)(=O)C1N=CN2CC12 | true | CC(C)(C)C1CCC2CC21 | C1=NCC2CN12 | 161.186 | 35.8812 | -1.6729 | 4 | 1 | 17 | 75.53 |
C=COC1=CC=C(S1)C#N | C=COc1ccc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 39.859 | 2.14208 | 3 | 0 | 15 | 33.02 |
CNCC1N(C)CS1(=O)=O | CNCC1N(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CNC1 | 164.23 | 39.2645 | -1.1504 | 4 | 1 | 22 | 49.41 |
O=CS(=O)(=O)C1=CNCC1 | O=CS(=O)(=O)C1=CNCC1 | true | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 161.182 | 36.373 | -0.5739 | 4 | 1 | 17 | 63.24 |
ON=C1NN=C(CC=C)S1 | C=CCc1n[nH]c(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 157.198 | 37.7152 | 0.4896 | 4 | 2 | 17 | 61.27 |
ClC1=CN=CC2=C1ON=C2 | Clc1cncc2cnoc12 | false | CC1CCCC2CCCC12 | c1cc2oncc2cn1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
CC1CCC1(C)S(N)(=O)=O | CC1CCC1(C)S(N)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CCC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CNCC1NC(=S)NC1C | CNCC1NC(=S)NC1C | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 159.258 | 46.0461 | -0.5594 | 2 | 3 | 23 | 36.09 |
CS(=O)(=O)C1=CN(O)C=C1 | CS(=O)(=O)c1ccn(O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 161.182 | 34.7263 | 0.1289 | 4 | 1 | 17 | 59.3 |
[O-][N+](=O)C1=C(SC=N1)C#C | C#Cc1scnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cscn1 | 154.15 | 36.7034 | 1.0326 | 4 | 0 | 12 | 56.03 |
N=CN=C1NC=C(S1)C#C | C#Cc1c[nH]c(=NC=N)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 151.194 | 40.9514 | 0.56527 | 2 | 2 | 15 | 52 |
CC1=C(C2CN2)C(=N)SN1 | Cc1[nH]sc(=N)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | N=c1s[nH]cc1C1CN1 | 155.226 | 40.0051 | 0.50839 | 3 | 3 | 19 | 61.58 |
OCCC1=CCNS1(=O)=O | O=S1(=O)NCC=C1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 163.198 | 36.7083 | -0.8143 | 3 | 2 | 19 | 66.4 |
CC1=C(NC2CC2)SC=N1 | Cc1ncsc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1ncc(NC2CC2)s1 | 154.238 | 43.4957 | 2.02582 | 3 | 1 | 20 | 24.92 |
CCC(=C)C1=CSC=C1Cl | C=C(CC)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 172.68 | 48.654 | 3.8247 | 1 | 0 | 19 | 0 |
O=C1NC=C(S1)C1COC1 | O=c1[nH]cc(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]cc(C2COC2)s1 | 157.194 | 38.4997 | 0.5502 | 3 | 1 | 17 | 42.09 |
CNS(=O)(=O)C(O)CC=C | C=CCC(O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.8003 | -0.5699 | 3 | 2 | 21 | 66.4 | |
COC12CC1S(=O)(=O)OC2 | COC12COS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2CC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CCN1C(=C)C(=O)NC1=S | C=C1C(=O)NC(=S)N1CC | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=O | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CCCC1=CC(NC)=NS1 | CCCc1cc(NC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
CC1=CSC(=O)N1CC=C | C=CCn1c(C)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 155.222 | 43.513 | 1.40422 | 3 | 0 | 19 | 22 |
CC1(CCC1)S(=O)(=O)CO | CC1(S(=O)(=O)CO)CCC1 | false | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 164.226 | 38.2616 | 0.2936 | 3 | 1 | 22 | 54.37 |
NC1=CC2=CSC=C2C=C1 | Nc1ccc2cscc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2cscc2c1 | 149.218 | 46.2374 | 2.4835 | 2 | 1 | 17 | 26.02 |
CC#CC(C)(C)NC(N)=S | CC#CC(C)(C)NC(N)=S | true | CCCC(C)(C)CC(C)C | 156.254 | 47.4501 | 0.6215 | 1 | 2 | 22 | 38.05 | |
CC1C2N1C(=S)NN=C2C | CC1=NNC(=S)N2C(C)C12 | false | CC1CCC(C)C2C(C)C12 | S=C1NN=CC2CN12 | 155.226 | 43.9317 | 0.3231 | 2 | 1 | 19 | 27.4 |
ONC(=N)NC1=CC=CS1 | N=C(NO)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.198 | 40.5906 | 1.07357 | 3 | 4 | 17 | 68.14 |
CC(=C)C(N)C1=CC=NS1 | C=C(C)C(N)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
CNN=C1C=C(C)SN1C | CNN=c1cc(C)sn1C | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.242 | 42.6497 | 0.43012 | 4 | 1 | 21 | 29.32 |
OCCN1CC=NNC1=S | OCCN1CC=NNC1=S | true | CCCC1CCCCC1C | S=C1NCC=NN1 | 159.214 | 42.8845 | -0.8454 | 3 | 2 | 19 | 47.86 |
CCN1C(=C)C(C)NC1=S | C=C1C(C)NC(=S)N1CC | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CC1N(C(=S)NO)C1(C)C | CC1N(C(=S)NO)C1(C)C | true | CCC(C)C1C(C)C1(C)C | C1CN1 | 160.242 | 42.9002 | 0.7328 | 2 | 2 | 22 | 35.27 |
CC1(O)CNN=CS1(=O)=O | CC1(O)CNN=CS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)C=NNCC1 | 164.186 | 36.0383 | -1.3438 | 5 | 2 | 18 | 78.76 |
OC1CCC2NS(=O)(=O)C12 | O=S1(=O)NC2CCC(O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)NC2CCCC21 | 163.198 | 34.8723 | -1.1887 | 3 | 2 | 19 | 66.4 |
CC(OS(C)(=O)=O)C=NN | CC(C=NN)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 166.202 | 38.0702 | -0.7044 | 5 | 1 | 20 | 81.75 | |
ClC1=CN(C=C)C(=O)N=C1 | C=Cn1cc(Cl)cnc1=O | false | CCC1CC(C)CCC1C | O=c1nccc[nH]1 | 156.572 | 39.894 | 0.9972 | 3 | 0 | 15 | 34.89 |
O=C1CCC1C1=NSN=N1 | O=C1CCC1c1nnsn1 | false | CC1CCC1C1CCCC1 | O=C1CCC1c1nnsn1 | 155.182 | 34.686 | 0.3796 | 5 | 0 | 15 | 55.74 |
CC(N)CCS(=O)(=O)NO | CC(N)CCS(=O)(=O)NO | true | CCC(C)(C)CCC(C)C | 168.218 | 36.9754 | -0.9677 | 4 | 3 | 22 | 92.42 | |
CNC1=NC(=CS1)N(C)C | CNc1nc(N(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.242 | 45.9877 | 1.2508 | 4 | 1 | 21 | 28.16 |
O=NC1=C2SN=CC2=CN1 | O=Nc1[nH]cc2cnsc12 | false | CCC1CCC2CCCC12 | c1nsc2c[nH]cc12 | 153.166 | 39.4257 | 2.0223 | 4 | 1 | 13 | 58.11 |
CC1CCC1C1=NC=NS1 | CC1CCC1c1ncns1 | false | CC1CCC1C1CCCC1 | c1nsc(C2CCC2)n1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
CC(C)(C=C)C1=CSN=C1 | C=CC(C)(C)c1cnsc1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 153.25 | 45.337 | 2.6067 | 2 | 0 | 21 | 12.89 |
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