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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC1=NC(CC#N)=NS1 | C=Cc1nc(CC#N)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 151.194 | 39.317 | 1.24718 | 4 | 0 | 15 | 49.57 |
C=CS(=O)(=O)CN1CCC1 | C=CS(=O)(=O)CN1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
S=C1NOCC2CC(C2)N1 | S=C1NOCC2CC(C2)N1 | true | CC1CCCC2CC(C1)C2 | S=C1NOCC2CC(C2)N1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
CC(C)N1CC1S(O)(=O)=O | CC(C)N1CC1S(=O)(=O)O | false | CC(C)C1CC1C(C)(C)C | C1CN1 | 165.214 | 37.1786 | -0.0757 | 3 | 1 | 21 | 57.38 |
CC1(C)CN1CS(C)(=O)=O | CC1(C)CN1CS(C)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CN1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.15 |
C1CN2SC=CC2=NN=C1 | C1=CC2=NN=CCCN2S1 | false | C1CCC2CCCC2CC1 | C1=CC2=NN=CCCN2S1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CCC#CCS(=O)(=O)C#C | C#CS(=O)(=O)CC#CCC | false | CCCCCC(C)(C)CC | 156.206 | 40.6868 | 0.4053 | 2 | 0 | 18 | 34.14 | |
OC1COCC2=C1SC=N2 | OC1COCc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCOC2 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 42.35 |
CC1=NC2=NSN=C2C1=O | CC1=Nc2nsnc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Nc2nsnc21 | 153.166 | 37.0085 | 0.8268 | 5 | 0 | 13 | 55.21 |
NC1=CC(=CS1)C(=O)C#C | C#CC(=O)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.19 | 41.8949 | 1.1462 | 3 | 1 | 15 | 43.09 |
CC(=C)C1COS(=O)(=O)O1 | C=C(C)C1COS(=O)(=O)O1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)OCCO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
COCS(=O)(=O)C=CC=C | C=CC=CS(=O)(=O)COC | false | CCCCC(C)(C)CCC | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
CCN1C=CC2=C1C=CS2 | CCn1ccc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 151.234 | 45.489 | 2.7227 | 2 | 0 | 19 | 4.93 |
CS(=O)(=O)NC=CC(N)=N | CS(=O)(=O)NC=CC(=N)N | false | CC(C)CCCC(C)(C)C | 163.202 | 39.0336 | -1.01473 | 3 | 3 | 19 | 96.04 | |
CCC12CN1NS(=O)(=O)C2 | CCC12CN1NS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CN2N1 | 162.214 | 36.6505 | -0.7012 | 3 | 1 | 20 | 49.18 |
N=C1NC2=C(CC(=O)C2)S1 | N=c1[nH]c2c(s1)CC(=O)C2 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CC(=O)C2 | 154.194 | 36.9394 | 0.22337 | 3 | 2 | 16 | 56.71 |
CN1SC(O)=C2N=CN=C12 | Cn1sc(O)c2ncnc1-2 | false | CC1CC(C)C2CCCC12 | c1nc2cs[nH]c-2n1 | 155.182 | 37.1668 | 0.687 | 5 | 1 | 15 | 50.94 |
NCCC1=NSC(O)=C1N | NCCc1nsc(O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.214 | 40.9496 | -0.0679 | 5 | 3 | 19 | 85.16 |
CCNCC1=CSC(=O)S1 | CCNCc1csc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1sccs1 | 175.278 | 45.8467 | 1.2793 | 4 | 1 | 19 | 29.1 |
CC(=C)N(C(C)=O)C(N)=S | C=C(C)N(C(C)=O)C(N)=S | false | CC(C)C(C(C)C)C(C)C | 158.226 | 44.1194 | 0.6121 | 2 | 1 | 20 | 46.33 | |
CC1=CN=C(CC=NN)S1 | Cc1cnc(CC=NN)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 43.2344 | 0.93852 | 4 | 1 | 19 | 51.27 |
O=S1(=O)N=CC2=C1C=NO2 | O=S1(=O)N=Cc2oncc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cc2oncc21 | 158.138 | 31.2828 | -0.2042 | 4 | 0 | 12 | 72.53 |
CC1=CC(CCO)=C(N)S1 | Cc1cc(CCO)c(N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.2582 | 1.17352 | 3 | 2 | 21 | 46.25 |
NC1=C2COC(=C)C2=NS1 | C=C1OCc2c1nsc2N | false | CC1CCC2C(C)CCC12 | C=C1OCc2csnc21 | 154.194 | 40.3494 | 1.2262 | 4 | 1 | 16 | 48.14 |
CC1=COCCNC(=S)N1 | CC1=COCCNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=COCCN1 | 158.226 | 43.4454 | 0.342 | 2 | 2 | 20 | 33.29 |
C=C(C1CC1)C1=NN=CS1 | C=C(c1nncs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C=C(c1nncs1)C1CC1 | 152.222 | 41.667 | 1.9613 | 3 | 0 | 18 | 25.78 |
CC1(C)CNC(=S)N1N=C | C=NN1C(=S)NCC1(C)C | false | CCC1C(C)CCC1(C)C | S=C1NCCN1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
CCC(CO)C1=CSN=N1 | CCC(CO)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 158.226 | 40.0268 | 1.024 | 4 | 1 | 20 | 46.01 |
OC1=CC(Cl)=C2OCC2=C1 | Oc1cc(Cl)c2c(c1)CO2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CO2 | 156.568 | 37.4488 | 1.938 | 2 | 1 | 15 | 29.46 |
CC(C)=CC(O)S(C)(=O)=O | CC(C)=CC(O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
COCCCNS(C)(=O)=O | COCCCNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 167.23 | 39.3395 | -0.4279 | 3 | 1 | 23 | 55.4 | |
CC=CC(=C)CS(N)(=O)=O | C=C(C=CC)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 161.226 | 41.9282 | 0.4072 | 2 | 1 | 21 | 60.16 | |
NC1C(=C)OC2=C1SC=C2 | C=C1Oc2ccsc2C1N | false | CC1CC2CCCC2C1C | C=C1Cc2sccc2O1 | 153.206 | 41.0154 | 1.654 | 3 | 1 | 17 | 35.25 |
CC=CN1SC=C(O)C1=N | CC=Cn1scc(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 156.21 | 40.8325 | 1.22527 | 4 | 2 | 18 | 49.01 |
CS(=O)(=O)C=CNC1CC1 | CS(=O)(=O)C=CNC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CCC1=C(N)C(Cl)=C(O)N1 | CCc1[nH]c(O)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.2579 | 1.5183 | 2 | 3 | 19 | 62.04 |
CC1CC(O1)C1=NC=NS1 | CC1CC(c2ncns2)O1 | false | CC1CC(C2CCCC2)C1 | c1nsc(C2CCO2)n1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 35.01 |
CN1CCC2=C1SC(C)=N2 | Cc1nc2c(s1)N(C)CC2 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)NCC2 | 154.238 | 43.825 | 1.44382 | 3 | 0 | 20 | 16.13 |
NCC12COS(=O)(=O)C1N2 | NCC12COS(=O)(=O)C1N2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2NC21 | 164.186 | 33.5809 | -2.0268 | 5 | 2 | 18 | 91.33 |
NC1=NC(C=CC=C)=NS1 | C=CC=Cc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 153.21 | 43.5524 | 1.3195 | 4 | 1 | 17 | 51.8 |
CCC1C=CC2=C1C=NS2 | CCC1C=Cc2sncc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CC1=CN=C(S1)C#CCN | Cc1cnc(C#CCN)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 42.7834 | 0.76172 | 3 | 1 | 18 | 38.91 |
NN(C=CC=C)S(N)(=O)=O | C=CC=CN(N)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.202 | 38.4706 | -0.9347 | 3 | 2 | 19 | 89.42 | |
CN1C2(CC2)C=CS1(=O)=O | CN1C2(C=CS1(=O)=O)CC2 | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)C=CC2(CC2)N1 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.38 |
CCN(N)S(=O)(=O)C1CN1 | CCN(N)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 85.34 |
CNC1CC1C1=NN=CS1 | CNC1CC1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(C2CC2)s1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 37.81 |
C=C1COC2=NSN=C2C1 | C=C1COc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C=C1COc2nsnc2C1 | 154.194 | 38.248 | 1.0292 | 4 | 0 | 16 | 35.01 |
CCCS(=O)(=O)CCOC | CCCS(=O)(=O)CCOC | true | CCCCC(C)(C)CCC | 166.242 | 40.8208 | 0.4576 | 3 | 0 | 24 | 43.37 | |
CCOC(=C)C1=NN=CS1 | C=C(OCC)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
ClC1=CNN2C(=O)CN=C12 | O=C1CN=C2C(Cl)=CNN12 | false | CC1CCC2C(C)CCC12 | O=C1CN=C2C=CNN12 | 157.56 | 36.2197 | -0.1745 | 3 | 1 | 14 | 44.7 |
CCN1OCCNNC1=S | CCN1OCCNNC1=S | true | CCC1CCCCCC1C | S=C1NNCCON1 | 161.23 | 42.0684 | -0.3674 | 3 | 2 | 21 | 36.53 |
CC1COC=C1S(N)(=O)=O | CC1COC=C1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=COCC1 | 163.198 | 36.3062 | -0.2174 | 3 | 1 | 19 | 69.39 |
CN=C1ONC=C(Cl)C1=N | CN=c1o[nH]cc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cc[nH]oc1=N | 159.576 | 35.4104 | 0.27107 | 3 | 2 | 16 | 65.14 |
ONS(=O)(=O)CC(=C)C=C | C=CC(=C)CS(=O)(=O)NO | false | CCC(C)CC(C)(C)CC | 163.198 | 38.046 | 0.0372 | 3 | 2 | 19 | 66.4 | |
CCNCC1=CSC=C1O | CCNCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 43.3645 | 1.5632 | 3 | 2 | 21 | 32.26 |
CCOS(=O)(=O)N1CCC1 | CCOS(=O)(=O)N1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.61 |
CC(O)C1=C(SN=C1)C=O | CC(O)c1cnsc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.194 | 38.1353 | 1.0089 | 4 | 1 | 17 | 50.19 |
CCC(=C)OC1=CSN=N1 | C=C(CC)Oc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
CC1ON(C)C(=S)N2CC12 | CC1ON(C)C(=S)N2CC12 | true | CC1CC(C)C2CC2C1C | S=C1NOCC2CN12 | 158.226 | 41.402 | 0.221 | 2 | 0 | 20 | 15.48 |
NC(=S)N1C(CC1=O)C=C | C=CC1CC(=O)N1C(N)=S | false | CCC1CC(C)C1C(C)C | O=C1CCN1 | 156.21 | 42.2334 | 0.0169 | 2 | 1 | 18 | 46.33 |
CC(CO)C1=C(N)C=NS1 | CC(CO)c1sncc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 42.0272 | 0.8211 | 4 | 2 | 20 | 59.14 |
CC1NC(=S)N(C)C1C#C | C#CC1C(C)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 154.238 | 45.5797 | 0.1966 | 1 | 1 | 20 | 15.27 |
NC=CS(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)C=CN | false | CCCC(C)(C)C(C)CC | 163.202 | 38.4706 | -0.9347 | 4 | 2 | 19 | 89.42 | |
C=C1CC2CS(=O)(=O)C2C1 | C=C1CC2CS(=O)(=O)C2C1 | true | CC1CC2CC(C)(C)C2C1 | C=C1CC2CS(=O)(=O)C2C1 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
O=C1NSC(=C1)C1CCO1 | O=c1cc(C2CCO2)s[nH]1 | false | CC1CCC(C2CCC2)C1 | O=c1cc(C2CCO2)s[nH]1 | 157.194 | 38.2497 | 0.8978 | 3 | 1 | 17 | 42.09 |
COCS(=O)(=O)OC(C)=C | C=C(C)OS(=O)(=O)COC | false | CCCC(C)(C)CC(C)C | 166.198 | 36.6948 | 0.4703 | 4 | 0 | 20 | 52.6 | |
CC1C=CCNNS1(=O)=O | CC1C=CCNNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCNN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CN=C1SNC(=O)N1C=C | C=Cn1c(=O)[nH]sc1=NC | false | CCC1CCC(C)C1CC | N=c1[nH]c(=O)[nH]s1 | 157.198 | 40.8037 | -0.1311 | 4 | 1 | 17 | 50.15 |
CN1C=C(Cl)C=C(Cl)C1=N | Cn1cc(Cl)cc(Cl)c1=N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccc[nH]1 | 177.034 | 41.2877 | 1.81137 | 2 | 1 | 16 | 28.78 |
NCCC=CC1=NC=CS1 | NCCC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
C1CN(C1)N=C1SNC=C1 | c1cc(=NN2CCC2)s[nH]1 | false | C1CCC(CC2CCC2)C1 | c1cc(=NN2CCC2)s[nH]1 | 155.226 | 40.4227 | 0.5976 | 3 | 1 | 19 | 31.39 |
CC1=CC(Cl)=C(CCN)S1 | Cc1cc(Cl)c(CCN)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 175.684 | 46.8244 | 2.21112 | 2 | 1 | 20 | 26.02 |
CC1=CC2=C(CC3CN23)S1 | Cc1cc2c(s1)CC1CN21 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)CC1CN21 | 151.234 | 43.894 | 1.80122 | 2 | 0 | 19 | 3.01 |
CC1=C(SC(N)=C1Cl)C=C | C=Cc1sc(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 173.668 | 48.5694 | 2.93512 | 2 | 1 | 18 | 26.02 |
CCN=C1SC=NN1C=C | C=Cn1ncsc1=NCC | false | CCCC1CCCC1CC | N=c1[nH]ncs1 | 155.226 | 42.595 | 0.9657 | 4 | 0 | 19 | 30.18 |
CNS(=O)(=O)NC(=C)C#N | C=C(C#N)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 161.186 | 35.8682 | -0.92252 | 3 | 2 | 17 | 81.99 | |
CNC(=O)C1=C(C)SN=C1 | CNC(=O)c1cnsc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
CNCC1CS(=O)(=O)CN1 | CNCC1CS(=O)(=O)CN1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 164.23 | 39.5042 | -1.4501 | 4 | 2 | 22 | 58.2 |
CC#CS(=O)(=O)C=C(C)N | CC#CS(=O)(=O)C=C(C)N | true | CCCC(C)(C)CC(C)C | 159.21 | 40.3142 | 0.202 | 3 | 1 | 19 | 60.16 | |
CCNC(=S)NC(=O)NC | CCNC(=S)NC(=O)NC | true | CCCC(C)CC(C)CC | 161.23 | 43.8661 | -0.1902 | 2 | 3 | 21 | 53.16 | |
CC1OCC2=C1OC=C2Cl | CC1OCc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(o1)COC2 | 158.584 | 36.922 | 2.5242 | 2 | 0 | 17 | 22.37 |
COC1=C(O)C(C=C)=NS1 | C=Cc1nsc(OC)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.194 | 40.4218 | 1.5003 | 4 | 1 | 17 | 42.35 |
CC=COS(=O)(=O)C(C)O | CC=COS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 166.198 | 36.4996 | 0.2047 | 4 | 1 | 20 | 63.6 | |
COC1=NOC(C=C)=C1Cl | C=Cc1onc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 159.572 | 38.156 | 1.9796 | 3 | 0 | 16 | 35.26 |
CC1NC(C)C1NC(N)=S | CC1NC(C)C1NC(N)=S | true | CC(C)CC1C(C)CC1C | C1CNC1 | 159.258 | 45.7688 | -0.4316 | 2 | 3 | 23 | 50.08 |
CC1=NN2SC(=O)NC2=C1 | Cc1cc2[nH]c(=O)sn2n1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ccnn2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC1=COC2=C(O)SC=C12 | Cc1coc2c(O)scc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
O=C1C2OC2C=CS1(=O)=O | O=C1C2OC2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=C1C2OC2C=CS1(=O)=O | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 63.74 |
CC1(CO)CN(C1)C(N)=S | CC1(CO)CN(C(N)=S)C1 | false | CCC1(C)CC(C(C)C)C1 | C1CNC1 | 160.242 | 43.5512 | -0.4558 | 2 | 2 | 22 | 49.49 |
O=CC1N2CC2CS1(=O)=O | O=CC1N2CC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2C1 | 161.182 | 34.1328 | -1.376 | 4 | 0 | 17 | 54.22 |
CC1=NSC2=C1CCCO2 | Cc1nsc2c1CCCO2 | false | CC1CCC2CCCCC12 | c1nsc2c1CCCO2 | 155.222 | 40.667 | 1.77652 | 3 | 0 | 19 | 22.12 |
C=CC1=NSN=C1N1CC1 | C=Cc1nsnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1N1CC1 | 153.21 | 42.213 | 1.0011 | 4 | 0 | 17 | 28.79 |
NCC1=CS(=O)(=O)NCC1 | NCC1=CS(=O)(=O)NCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CN(C)N=CCS(C)(=O)=O | CN(C)N=CCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.23 | 41.8898 | -0.4216 | 4 | 0 | 22 | 49.74 | |
CC1(N)CON(C1)C(N)=S | CC1(N)CON(C(N)=S)C1 | false | CC(C)C1CCC(C)(C)C1 | C1CNOC1 | 161.23 | 42.0358 | -0.8054 | 3 | 2 | 21 | 64.51 |
CC(N)(CO)C1=CSC=N1 | CC(N)(CO)c1cscn1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7392 | 0.3093 | 4 | 2 | 20 | 59.14 |
CCOC1=C(C)NSC1=O | CCOc1c(C)[nH]sc1=O | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 159.21 | 40.8457 | 1.14352 | 3 | 1 | 19 | 42.09 |
CC(N)C1=CSC(=N)N1O | CC(N)c1csc(=N)n1O | false | CC(C)C1CCC(C)C1C | N=c1[nH]ccs1 | 159.214 | 37.9506 | 0.28607 | 5 | 3 | 19 | 75.03 |
CCN1CCC1S(C)(=O)=O | CCN1CCC1S(C)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
CCC1=CS(=O)(=O)C=C1N | CCC1=CS(=O)(=O)C=C1N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=C1 | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
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