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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C=C(Cl)C(C=CN)=N1 | Cn1cc(Cl)c(C=CN)n1 | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 157.604 | 41.4394 | 1.0029 | 3 | 1 | 18 | 43.84 |
CCC1=C(CC)C(C)=CS1 | CCc1scc(C)c1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.278 | 47.812 | 3.18132 | 1 | 0 | 24 | 0 |
CC1CC2(C)CC2S1(=O)=O | CC1CC2(C)CC2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)CCC2CC21 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
NCCN1CC2=CSC=C12 | NCCN1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 154.238 | 44.4234 | 1.0268 | 3 | 1 | 20 | 29.26 |
CC12NCC1CNS2(=O)=O | CC12NCC1CNS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)NCC2CNC21 | 162.214 | 36.8202 | -1.145 | 3 | 2 | 20 | 58.2 |
O=S1(=O)CC(CC2CN2)N1 | O=S1(=O)CC(CC2CN2)N1 | true | CC1(C)CC(CC2CC2)C1 | O=S1(=O)CC(CC2CN2)N1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 68.11 |
OC12CCC1NCS2(=O)=O | O=S1(=O)CNC2CCC21O | false | CC1(C)CCC2CCC21C | O=S1(=O)CNC2CCC21 | 163.198 | 34.8943 | -1.1871 | 4 | 2 | 19 | 66.4 |
O=C1SN2C=CCCC2=N1 | O=c1nc2n(s1)C=CCC2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)C=CCC2 | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
CC1=CSC2=C1NC(=N)C2 | Cc1csc2c1NC(=N)C2 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2sccc2N1 | 152.222 | 44.1094 | 2.00179 | 2 | 2 | 18 | 35.88 |
CC1=C(N)SC(=N)N1C=C | C=Cn1c(C)c(N)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 155.226 | 43.7001 | 1.02019 | 4 | 2 | 19 | 54.8 |
CNN=C1SC(C)=CN1C | CNN=c1sc(C)cn1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.242 | 42.6497 | 0.43012 | 4 | 1 | 21 | 29.32 |
CC=COCC1=NSC=C1 | CC=COCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.717 | 2.1933 | 3 | 0 | 19 | 22.12 |
C#CC1=CC2=C(O1)SN=N2 | C#Cc1cc2nnsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2nnsc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
CC1(C)C(OS1(=O)=O)C=O | CC1(C)C(C=O)OS1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCO1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
OC(C#N)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(O)C#N | false | CCCC(C)(C)C(C)CC | 159.166 | 34.2396 | -1.12362 | 4 | 1 | 15 | 78.16 | |
OC=CC1=CC=C(Cl)C=C1 | OC=Cc1ccc(Cl)cc1 | false | CCCC1CCC(C)CC1 | c1ccccc1 | 154.596 | 43.1148 | 2.8687 | 1 | 1 | 17 | 20.23 |
CC(=C)CNS(=O)(=O)C=C | C=CS(=O)(=O)NCC(=C)C | false | CCC(C)(C)CCC(C)C | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
NC1CCC2NC(=S)NC12 | NC1CCC2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | S=C1NC2CCCC2N1 | 157.242 | 43.6548 | -0.6776 | 2 | 3 | 21 | 50.08 |
CC1(COC1)C1=CC=CS1 | CC1(c2cccs2)COC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2COC2)c1 | 154.234 | 42.49 | 2.036 | 2 | 0 | 20 | 9.23 |
CC1=C(N=CS1)C(N)CO | Cc1scnc1C(N)CO | false | CCC(C)C1CCCC1C | c1cscn1 | 158.226 | 40.8652 | 0.44362 | 4 | 2 | 20 | 59.14 |
OS(=O)(=O)C1CNC1C=C | C=CC1NCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 163.198 | 37.3243 | -0.5994 | 3 | 2 | 19 | 66.4 |
C=C1N(C=O)N=CS1(=O)=O | C=C1N(C=O)N=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | C=C1NN=CS1(=O)=O | 160.154 | 34.4548 | -0.7123 | 4 | 0 | 14 | 66.81 |
O=S1(=O)NC2=COC=C2N1 | O=S1(=O)Nc2cocc2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Nc2cocc2N1 | 160.154 | 34.8732 | 0.3618 | 3 | 2 | 14 | 71.34 |
CC1=CC(=NS1)C#CCO | Cc1cc(C#CCO)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
CS(=O)(=O)CNC(=O)C#C | C#CC(=O)NCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.182 | 36.6865 | -1.2621 | 3 | 1 | 17 | 63.24 | |
CC(=O)C1=NSN=C1C#C | C#Cc1nsnc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsn1 | 152.178 | 37.8485 | 0.722 | 4 | 0 | 14 | 42.85 |
O=CCC1NC2=NSN=C12 | O=CCC1Nc2nsnc21 | false | CCCC1CC2CCCC12 | C1Nc2nsnc21 | 155.182 | 36.9537 | 0.5937 | 5 | 1 | 15 | 54.88 |
CC1=C(N2CC2)C(O)=CS1 | Cc1scc(O)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 155.222 | 42.9338 | 1.58212 | 3 | 1 | 19 | 23.24 |
CS(=O)(=O)C=C1CCCO1 | CS(=O)(=O)C=C1CCCO1 | true | CC(C)(C)CC1CCCC1 | C=C1CCCO1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CC(=C)CC1=CN=C(N)S1 | C=C(C)Cc1cnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
CC=C1CC2NC2S1(=O)=O | CC=C1CC2NC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | C=C1CC2NC2S1(=O)=O | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 56.08 |
CC=NN(CC#N)C(N)=S | CC=NN(CC#N)C(N)=S | true | CCCC(CCC)C(C)C | 156.214 | 43.2704 | 0.06128 | 3 | 1 | 18 | 65.41 | |
NCC1=C2CCN2C=C1Cl | NCc1c(Cl)cn2c1CC2 | false | CCC1C(C)CC2CCC21 | c1cc2n(c1)CC2 | 156.616 | 41.0374 | 1.1563 | 2 | 1 | 19 | 30.95 |
ON(C=C)S(=O)(=O)CC=C | C=CCS(=O)(=O)N(O)C=C | false | CCCC(C)(C)C(C)CC | 163.198 | 37.8063 | 0.3369 | 3 | 1 | 19 | 57.61 | |
OC1C2COCC1S2(=O)=O | O=S1(=O)C2COCC1C2O | false | CC1C2CCCC1C2(C)C | O=S1(=O)C2COCC1C2 | 164.182 | 33.3216 | -1.4569 | 4 | 1 | 18 | 63.6 |
CC1=C2NC(=O)C2=C(C)S1 | Cc1sc(C)c2c1NC2=O | false | CC1CC(C)C2C(C)CC12 | O=C1Nc2cscc21 | 153.206 | 41.7462 | 1.93064 | 2 | 1 | 17 | 29.1 |
CC1=C2SC=C(N)C2=CN1 | Cc1[nH]cc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2c[nH]cc2s1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
ON=C1CNC2=C1SC=C2 | ON=C1CNc2ccsc21 | false | CCC1CCC2CCCC12 | N=C1CNc2ccsc21 | 154.194 | 41.1322 | 1.3519 | 4 | 2 | 16 | 44.62 |
CN1CCCCS(=O)(=O)N1 | CN1CCCCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCNN1 | 164.23 | 38.7865 | -0.4536 | 3 | 1 | 22 | 49.41 |
CNC1=C(O)SC=C1C=O | CNc1c(C=O)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.194 | 40.918 | 1.3079 | 4 | 2 | 17 | 49.33 |
COCC1=C(O)SC(C)=C1 | COCc1cc(C)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.222 | 41.4338 | 1.90852 | 3 | 1 | 20 | 29.46 |
CNC1=C(O)SC=C1CO | CNc1c(CO)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 159.21 | 41.4533 | 0.9877 | 4 | 3 | 19 | 52.49 |
CC1=CCN(C(N)=S)C1=N | CC1=CCN(C(N)=S)C1=N | true | CC(C)C1CCC(C)C1C | N=C1C=CCN1 | 155.226 | 44.9751 | 0.46917 | 2 | 2 | 19 | 53.11 |
NN1C=C(CO)CS1(=O)=O | NN1C=C(CO)CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 164.186 | 34.982 | -1.6183 | 4 | 2 | 18 | 83.63 |
CCN(C)C(=S)N(C)NC | CCN(C)C(=S)N(C)NC | true | CCC(C)C(C)C(C)CC | 161.274 | 47.7247 | 0.2892 | 2 | 1 | 25 | 18.51 | |
O=S(=O)(C#N)C#CCC#C | C#CCC#CS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 153.162 | 35.7588 | -0.13352 | 3 | 0 | 13 | 57.93 | |
CNNC1=C(SC=C1)N=O | CNNc1ccsc1N=O | false | CCCC1CCCC1CC | c1ccsc1 | 157.198 | 42.4564 | 1.6923 | 5 | 2 | 17 | 53.49 |
CC(CCO)CS(N)(=O)=O | CC(CCO)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 167.23 | 38.841 | -0.7066 | 3 | 2 | 23 | 80.39 | |
O=S1(=O)OCC=C1C1CN1 | O=S1(=O)OCC=C1C1CN1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)OCC=C1C1CN1 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 65.31 |
NNC1=C(SC=C1)C(N)=C | C=C(N)c1sccc1NN | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.226 | 45.3505 | 0.9631 | 4 | 3 | 19 | 64.07 |
CC(O)=CC1=CC(Cl)=CN1 | CC(O)=Cc1cc(Cl)c[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 42.0825 | 2.5869 | 1 | 2 | 18 | 36.02 |
CC12CC(O1)S(=O)(=O)OC2 | CC12COS(=O)(=O)C(C1)O2 | false | CC12CCC(C)(C)C(C1)C2 | O=S1(=O)OCC2CC1O2 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
COC1=NN2CC2S1(=O)=O | COC1=NN2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=NN2CC21 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.74 |
NC(=S)NC1(CO)CCC1 | NC(=S)NC1(CO)CCC1 | true | CCC1(CC(C)C)CCC1 | C1CCC1 | 160.242 | 43.5889 | -0.2654 | 2 | 3 | 22 | 58.28 |
NC1=NC=CC(Cl)=C1CO | Nc1nccc(Cl)c1CO | false | CCC1C(C)CCCC1C | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
N=C1NCC=CS(=O)(=O)N1 | N=C1NCC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | N=C1NCC=CS(=O)(=O)N1 | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
CONC(=S)N1C(C)C1C | CONC(=S)N1C(C)C1C | true | CCCC(C)C1C(C)C1C | C1CN1 | 160.242 | 43.5057 | 0.5149 | 2 | 1 | 22 | 24.27 |
O=S1(=O)C=CC=CC2OC12 | O=S1(=O)C=CC=CC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=CC=CC2OC21 | 158.178 | 35.8608 | 0.2096 | 3 | 0 | 16 | 46.67 |
NCC1=CCC2=C1SC=C2 | NCC1=CCc2ccsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 151.234 | 45.0544 | 1.6463 | 2 | 1 | 19 | 26.02 |
OCCCN1C=NSC1=N | N=c1sncn1CCCO | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 159.214 | 37.6615 | -0.19353 | 5 | 2 | 19 | 61.9 |
CC1=CC=C2N1SC=C2O | Cc1ccc2c(O)csn12 | false | CC1CCC2C(C)CCC12 | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CC1NN=CNCS1(=O)=O | CC1NN=CNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNC=NNC1 | 163.202 | 38.0122 | -1.1592 | 5 | 2 | 19 | 70.56 |
ClC1=CN2C=NC(=N)C2=C1 | N=C1N=Cn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | N=C1N=Cn2cccc21 | 153.572 | 40.1607 | 1.35687 | 2 | 1 | 14 | 41.14 |
NC1=NNC(CC=O)=C1Cl | Nc1n[nH]c(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 37.7781 | 0.3867 | 3 | 2 | 16 | 71.77 |
O=CC1CS(=O)(=O)C2CN12 | O=CC1CS(=O)(=O)C2CN12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCN2CC21 | 161.182 | 34.1328 | -1.376 | 4 | 0 | 17 | 54.22 |
CNC1=CSC(NC=N)=C1 | CNc1csc(NC=N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.226 | 46.2721 | 1.80877 | 3 | 3 | 19 | 47.91 |
CC(C1CC1N)S(O)(=O)=O | CC(C1CC1N)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 165.214 | 37.093 | -0.3901 | 3 | 2 | 21 | 80.39 |
CC1=C(CC#C)NC(=O)S1 | C#CCc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 153.206 | 42.2137 | 0.92052 | 2 | 1 | 17 | 32.86 |
CN(C)CC1=CN=C(N)S1 | CN(C)Cc1cnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.242 | 43.9174 | 0.7869 | 4 | 1 | 21 | 42.15 |
CCOC1=CSN=C1OC | CCOc1csnc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.835 | 1.5504 | 4 | 0 | 19 | 31.35 |
CN(C)N1C=CCS1(=O)=O | CN(C)N1C=CCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.4528 | -0.3779 | 3 | 0 | 20 | 40.62 |
CNC1=C(Cl)C(C)=C(N)O1 | CNc1oc(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 160.604 | 42.4141 | 1.86532 | 3 | 2 | 19 | 51.19 |
CC1=C2C=CCCC2=CS1 | Cc1scc2c1C=CCC2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2CC1 | 150.246 | 46.411 | 3.01592 | 1 | 0 | 20 | 0 |
C=CC1C2OS(=O)(=O)OC12 | C=CC1C2OS(=O)(=O)OC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)OC2CC2O1 | 162.166 | 32.3528 | -0.169 | 4 | 0 | 16 | 52.6 |
CC1=NC(CC#N)=C(N)S1 | Cc1nc(CC#N)c(N)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 153.21 | 40.5804 | 1.0998 | 4 | 1 | 17 | 62.7 |
O=S(=O)(C#CC#N)C1CO1 | N#CC#CS(=O)(=O)C1CO1 | false | CCCCC(C)(C)C1CC1 | C1CO1 | 157.15 | 32.0488 | -0.75802 | 4 | 0 | 13 | 70.46 |
O=C1CCN1C1=CN=NS1 | O=C1CCN1c1cnns1 | false | CC1CCC1C1CCCC1 | O=C1CCN1c1cnns1 | 155.182 | 36.879 | 0.2748 | 4 | 0 | 15 | 46.09 |
OS(=O)(=O)CCOC1CC1 | O=S(=O)(O)CCOC1CC1 | false | CC(C)(C)CCCC1CC1 | C1CC1 | 166.198 | 35.3896 | 0.0532 | 3 | 1 | 20 | 63.6 |
NC(=S)NC=CC(=C)C#N | C=C(C#N)C=CNC(N)=S | false | CCC(C)CCCC(C)C | 153.21 | 43.8141 | 0.41308 | 2 | 2 | 17 | 61.84 | |
CC1CNC(=S)N1CC=O | CC1CNC(=S)N1CC=O | true | CCCC1C(C)CCC1C | S=C1NCCN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
CN1CS(=O)(=O)CNC1=N | CN1CS(=O)(=O)CNC1=N | true | CC1CCC(C)(C)CC1C | N=C1NCS(=O)(=O)CN1 | 163.202 | 37.2792 | -1.21403 | 3 | 2 | 19 | 73.26 |
O=CNC1=CS(=O)(=O)NC1 | O=CNC1=CS(=O)(=O)NC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
CC1CS(=O)(=O)CCCN1 | CC1CS(=O)(=O)CCCN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCNCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CC=CC(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C=CC | false | CCCC(C)C(C)(C)CC | 162.21 | 39.9376 | 0.4392 | 3 | 1 | 20 | 54.37 | |
NC1=C2CC3CC3C2=CS1 | Nc1scc2c1CC1CC21 | false | CC1CCC2C1CC1CC12 | c1scc2c1CC1CC21 | 151.234 | 43.2834 | 1.9899 | 2 | 1 | 19 | 26.02 |
NC1=NC2=C(S1)C=CCC2 | Nc1nc2c(s1)C=CCC2 | false | CC1CC2CCCCC2C1 | C1=Cc2scnc2CC1 | 152.222 | 43.8814 | 1.6847 | 3 | 1 | 18 | 38.91 |
CC1=C(CO)N=C(S1)C=C | C=Cc1nc(CO)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 42.8648 | 1.58682 | 3 | 1 | 19 | 33.12 |
CCN(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=C)CC | false | CCC(CC)C(C)(C)CC | 159.21 | 40.3298 | 0.3723 | 2 | 0 | 19 | 37.38 | |
C=C(C#N)C1CCS1(=O)=O | C=C(C#N)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
O1N=NC(=N1)C1=CSC=C1 | c1cc(-c2nnon2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2nnon2)cs1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
C#CC1CC2=CSN=C2C1 | C#CC1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCC2 | 149.218 | 41.845 | 1.4911 | 2 | 0 | 17 | 12.89 |
CC1C(N)C2=NSC(C)=C12 | Cc1snc2c1C(C)C2N | false | CC1CCC2C(C)C(C)C12 | c1snc2c1CC2 | 154.238 | 42.1944 | 1.56842 | 3 | 1 | 20 | 38.91 |
CC(CO)CNS(C)(=O)=O | CC(CO)CNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 167.23 | 39.0963 | -0.836 | 3 | 2 | 23 | 66.4 | |
CC1=CNC2=C1NSC2=O | Cc1c[nH]c2c(=O)s[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2cc[nH]c12 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
CC1OC(=O)C2=C1SC=N2 | CC1OC(=O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | O=C1OCc2scnc21 | 155.178 | 35.9445 | 1.3745 | 4 | 0 | 15 | 39.19 |
C(CC1=NSC=N1)C1CC1 | c1nc(CCC2CC2)ns1 | false | C1CCC(CCC2CC2)C1 | c1nc(CCC2CC2)ns1 | 154.238 | 40.954 | 1.8807 | 3 | 0 | 20 | 25.78 |
CN1SC(=NCC#N)N=C1 | Cn1cnc(=NCC#N)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 154.198 | 37.128 | -0.09412 | 5 | 0 | 16 | 53.97 |
C1COC2=C(CN1)SN=C2 | c1nsc2c1OCCNC2 | false | C1CCC2CCCC2CC1 | c1nsc2c1OCCNC2 | 156.21 | 39.3157 | 0.6251 | 4 | 1 | 18 | 34.15 |
CC1CCC1C1=CSN=N1 | CC1CCC1c1csnn1 | false | CC1CCC1C1CCCC1 | c1snnc1C1CCC1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
ON=C1CC2NC1S2(=O)=O | O=S1(=O)C2CC(=NO)C1N2 | false | CCC1CC2CC1C2(C)C | N=C1CC2NC1S2(=O)=O | 162.17 | 33.47 | -1.1095 | 5 | 2 | 16 | 78.76 |
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