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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC1=CSC(O)=C1Cl | CCNc1csc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 45.1575 | 2.5389 | 3 | 2 | 18 | 32.26 |
N#CC1=NN2N=CSC2=C1 | N#Cc1cc2scnn2n1 | false | CCC1CC2CCCC2C1 | c1cc2scnn2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
OC1CS(=O)(=O)C2CCC12 | O=S1(=O)CC(O)C2CCC21 | false | CC1CC(C)(C)C2CCC12 | O=S1(=O)CCC2CCC21 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CC1C(N)CC2=C1N=CS2 | CC1c2ncsc2CC1N | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 154.238 | 42.2084 | 1.13 | 3 | 1 | 20 | 38.91 |
CCCNC1=CC(=O)SN1 | CCCNc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 158.226 | 43.7204 | 1.2583 | 3 | 2 | 20 | 44.89 |
CC1=NC(=N)SN1CC#C | C#CCn1sc(=N)nc1C | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 153.21 | 39.5287 | 0.36569 | 4 | 1 | 17 | 41.67 |
CC1C(C)C1C1=CSN=N1 | CC1C(C)C1c1csnn1 | false | CC1C(C)C1C1CCCC1 | c1snnc1C1CC1 | 154.238 | 40.978 | 1.9075 | 3 | 0 | 20 | 25.78 |
CC1(CN1)C1=C(Cl)C=CO1 | CC1(c2occc2Cl)CN1 | false | CC1CCCC1C1(C)CC1 | c1coc(C2CN2)c1 | 157.6 | 39.0727 | 1.7514 | 2 | 1 | 18 | 35.08 |
NS(=O)(=O)C1=CN=CC1=O | NS(=O)(=O)C1=CN=CC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=CN=C1 | 160.154 | 34.6892 | -1.2302 | 4 | 1 | 14 | 89.59 |
NC12CC(OS1(=O)=O)C=C2 | NC12C=CC(C1)OS2(=O)=O | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)OC2C=CC1C2 | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 69.39 |
CN1NC(=O)C(=C)NC1=S | C=C1NC(=S)N(C)NC1=O | false | CC1CC(C)C(C)CC1C | C=C1NC(=S)NNC1=O | 157.198 | 40.7794 | -0.6488 | 2 | 2 | 17 | 44.37 |
CC1=C(NN=C)NC=C1Cl | C=NNc1[nH]cc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.604 | 43.7114 | 2.00402 | 2 | 2 | 18 | 40.18 |
O=S1(=O)CC2=C(C1)N=NN2 | O=S1(=O)Cc2nn[nH]c2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2nn[nH]c2C1 | 159.17 | 32.7105 | -0.7669 | 4 | 1 | 15 | 75.71 |
NCC1=CC=C(NC=N)S1 | N=CNc1ccc(CN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.226 | 44.6168 | 1.22577 | 3 | 3 | 19 | 61.9 |
COC(=O)C1=C(C)SC=N1 | COC(=O)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 157.194 | 38.1905 | 1.23812 | 4 | 0 | 17 | 39.19 |
ClC1=C(ON=C1C=O)C#C | C#Cc1onc(C=O)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 155.54 | 34.8355 | 1.1218 | 3 | 0 | 12 | 43.1 |
CC1OS(=O)(=O)NC2CC12 | CC1OS(=O)(=O)NC2CC21 | false | CC1CC(C)(C)CC2CC12 | O=S1(=O)NC2CC2CO1 | 163.198 | 34.4975 | -0.372 | 3 | 1 | 19 | 55.4 |
CC1=NC=NC2=C1SC=N2 | Cc1ncnc2ncsc12 | false | CC1CCCC2CCCC12 | c1ncc2scnc2n1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CN1CC(CO)NS1(=O)=O | CN1CC(CO)NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)NCCN1 | 166.202 | 35.5593 | -1.8729 | 3 | 2 | 20 | 69.64 |
CCC1(C)CC2=CSC=C12 | CCC1(C)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 152.262 | 45.666 | 2.9719 | 1 | 0 | 22 | 0 |
O=CC1=CCC2=NSC=C12 | O=CC1=CCc2nscc21 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 151.19 | 39.859 | 1.2815 | 3 | 0 | 15 | 29.96 |
O=CC1CC2=NSC=C2O1 | O=CC1Cc2nscc2O1 | false | CCC1CC2CCCC2C1 | c1snc2c1OCC2 | 155.178 | 36.298 | 0.6455 | 4 | 0 | 15 | 39.19 |
OC1=CC2=C(S1)C(=N)NC2 | N=C1NCc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | N=C1NCc2ccsc21 | 154.194 | 39.6522 | 0.88227 | 3 | 3 | 16 | 56.11 |
CCOC1=C(NC)C=CS1 | CCOc1sccc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 45.0347 | 2.1885 | 3 | 1 | 21 | 21.26 |
CC(=O)C1=CNC(N)=C1Cl | CC(=O)c1c[nH]c(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 40.2196 | 1.4529 | 2 | 2 | 17 | 58.88 |
O=S1(=O)OCC(=C1)N1CC1 | O=S1(=O)C=C(N2CC2)CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=C(N2CC2)CO1 | 161.182 | 34.5278 | -0.4966 | 4 | 0 | 17 | 46.38 |
CC1N=C(NS1(=O)=O)C#N | CC1N=C(C#N)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CN=CN1 | 159.17 | 34.5655 | -0.81252 | 4 | 1 | 15 | 82.32 |
C=CC1=C(SC(=N)N1)N=O | C=Cc1[nH]c(=N)sc1N=O | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 155.182 | 40.0704 | 1.59657 | 4 | 2 | 15 | 69.07 |
OC1=CSC2=C1CCCO2 | Oc1csc2c1CCCO2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)OCCC2 | 156.206 | 39.7998 | 1.7787 | 3 | 1 | 18 | 29.46 |
CS(=O)(=O)C#CCCC=C | C=CCCC#CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CC1=NC(NN)=CC=C1Cl | Cc1nc(NN)ccc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 157.604 | 41.7941 | 1.32902 | 3 | 2 | 18 | 50.94 |
CC(C)(N)C1=C(O)SN=N1 | CC(C)(N)c1nnsc1O | false | CC1CCCC1C(C)(C)C | c1csnn1 | 159.214 | 38.7872 | 0.4375 | 5 | 2 | 19 | 72.03 |
CN1CC(N)S(=O)(=O)N=C1 | CN1C=NS(=O)(=O)C(N)C1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCNC=N1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
CN(C1CN(C)C1)C(N)=S | CN1CC(N(C)C(N)=S)C1 | false | CC1CC(C(C)C(C)C)C1 | C1CNC1 | 159.258 | 45.8334 | -0.5242 | 2 | 1 | 23 | 32.5 |
CS(=O)(=O)C1=CN=NN=C1 | CS(=O)(=O)c1cnnnc1 | false | CC(C)(C)C1CCCCC1 | c1cnnnc1 | 159.17 | 32.9368 | -0.7249 | 5 | 0 | 15 | 72.81 |
C=CC12COS(=O)(=O)C1N2 | C=CC12COS(=O)(=O)C1N2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2NC21 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 65.31 |
O=CC12OC1C=CS2(=O)=O | O=CC12OC1C=CS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)C=CC2OC21 | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 63.74 |
NC(=N)C1=CSN=C1C=O | N=C(N)c1csnc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.182 | 38.5176 | 0.23967 | 4 | 2 | 15 | 79.83 |
CC(C)C1=C(C)C=C(O)S1 | Cc1cc(O)sc1C(C)C | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
CNN1CC(=C)CS1(=O)=O | C=C1CN(NC)S(=O)(=O)C1 | false | CCC1CC(C)CC1(C)C | C=C1CNS(=O)(=O)C1 | 162.214 | 38.6925 | -0.6776 | 3 | 1 | 20 | 49.41 |
CC1CC2CN2C(=S)NN1 | CC1CC2CN2C(=S)NN1 | true | CC1CCC(C)C2CC2C1 | S=C1NNCCC2CN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.07 |
CC1C2CN(O)C(=S)NC12 | CC1C2CN(O)C(=S)NC12 | true | CC1CC2C(C)C2CC1C | S=C1NCC2CC2N1 | 158.226 | 40.6682 | 0.2002 | 2 | 2 | 20 | 35.5 |
OC1CC2CNC1S2(=O)=O | O=S1(=O)C2CNC1C(O)C2 | false | CC1CC2CCC1C2(C)C | O=S1(=O)C2CCC1NC2 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CCN1SC(=NO)C(N)=C1 | CCn1cc(N)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.7449 | 0.4416 | 5 | 2 | 19 | 63.54 |
OC1CC2COC1S2(=O)=O | O=S1(=O)C2COC1C(O)C2 | false | CC1CC2CCC1C2(C)C | O=S1(=O)C2CCC1OC2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CC(OS(C)(=O)=O)=CC#N | CC(=CC#N)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
OCC1=CS(=O)(=O)C(=O)C1 | O=C1CC(CO)=CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=C1CC=CS1(=O)=O | 162.166 | 33.7126 | -0.7923 | 4 | 1 | 16 | 71.44 |
OC(CS(=O)(=O)C=C)C#N | C=CS(=O)(=O)CC(O)C#N | false | CCC(C)CC(C)(C)CC | 161.182 | 35.6036 | -0.57082 | 4 | 1 | 17 | 78.16 | |
COCC(=O)C1=CN=CS1 | COCC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.194 | 38.3205 | 0.9722 | 4 | 0 | 17 | 39.19 |
ClC1=COC(CNC=N)=C1 | N=CNCc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 158.588 | 39.3414 | 1.62967 | 2 | 2 | 17 | 49.02 |
ON1SC(=O)C=C1C1CC1 | O=c1cc(C2CC2)n(O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1cc(C2CC2)[nH]s1 | 157.194 | 37.7385 | 1.0245 | 4 | 1 | 17 | 42.23 |
CNN(C=CC=C)C(N)=S | C=CC=CN(NC)C(N)=S | false | CCCCC(CC)C(C)C | 157.242 | 47.0211 | 0.3661 | 2 | 2 | 21 | 41.29 | |
NC(=S)N(CC=C)N1CC1 | C=CCN(C(N)=S)N1CC1 | false | CCCC(C(C)C)C1CC1 | C1CN1 | 157.242 | 45.2614 | -0.0514 | 2 | 1 | 21 | 32.27 |
NC(=N)CC1=CNC(=O)S1 | N=C(N)Cc1c[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 40.5578 | -0.08513 | 3 | 3 | 17 | 82.73 |
CNCC(C)N(C)C(N)=S | CNCC(C)N(C)C(N)=S | true | CCCC(C)C(C)C(C)C | 161.274 | 47.9371 | -0.2303 | 2 | 2 | 25 | 41.29 | |
CNNS(=O)(=O)C1(N)CC1 | CNNS(=O)(=O)C1(N)CC1 | true | CCCC(C)(C)C1(C)CC1 | C1CC1 | 165.218 | 37.2676 | -1.511 | 4 | 3 | 21 | 84.22 |
CN1C2CC(C2N)S1(=O)=O | CN1C2CC(C2N)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | O=S1(=O)NC2CC1C2 | 162.214 | 36.8512 | -1.2702 | 3 | 1 | 20 | 63.4 |
CC1(C)C2CC(O2)S1(=O)=O | CC1(C)C2CC(O2)S1(=O)=O | true | CC1(C)C2CC(C2)C1(C)C | O=S1(=O)CC2CC1O2 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
CCNCC1=CC(C)=CS1 | CCNCc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.4367 | 2.16602 | 2 | 1 | 23 | 12.03 |
CCC1=NSC2=C1N=CS2 | CCc1nsc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cnsc2s1 | 170.262 | 44.67 | 2.3152 | 4 | 0 | 16 | 25.78 |
CNCCC1=CC(=O)NS1 | CNCCc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 158.226 | 42.5704 | 0.1983 | 3 | 2 | 20 | 44.89 |
CN1N2CC2C=CNC1=S | CN1C(=S)NC=CC2CN21 | false | CC1CCCC2CC2C1C | S=C1NC=CC2CN2N1 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
O=CC1CN1C1=CN=NS1 | O=CC1CN1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1N1CC1 | 155.182 | 37.107 | -0.0744 | 5 | 0 | 15 | 45.86 |
NC1=CN(C=C)C(O)=C1Cl | C=Cn1cc(N)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.588 | 41.9062 | 1.5298 | 3 | 2 | 17 | 51.18 |
NC(=S)NCC1=COCC1 | NC(=S)NCC1=COCC1 | true | CC(C)CCC1CCCC1 | C1=COCC1 | 158.226 | 43.4401 | 0.1238 | 2 | 2 | 20 | 47.28 |
CC1(CC1)NS(=O)(=O)CO | CC1(NS(=O)(=O)CO)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 165.214 | 36.7803 | -0.5919 | 3 | 2 | 21 | 66.4 |
CC(O)C1=NC(=N)N(C)S1 | CC(O)c1nc(=N)n(C)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1ncs[nH]1 | 159.214 | 37.5735 | 0.01437 | 5 | 2 | 19 | 61.9 |
CN(CC=O)C(=S)NN=C | C=NNC(=S)N(C)CC=O | false | CCCC(C)C(C)CCC | 159.214 | 43.9767 | -0.3928 | 3 | 1 | 19 | 44.7 | |
ON=CC1=NC=C(S1)C=C | C=Cc1cnc(C=NO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 41.5855 | 1.5942 | 4 | 1 | 16 | 45.48 |
OC1=CC(Cl)=C2SC=CN12 | Oc1cc(Cl)c2sccn12 | false | CC1CC(C)C2CCCC12 | c1cc2sccn2c1 | 173.624 | 41.9488 | 2.3598 | 3 | 1 | 14 | 24.64 |
NC1=CS(=O)(=O)C(C1)C=O | NC1=CS(=O)(=O)C(C=O)C1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 161.182 | 35.6592 | -0.8275 | 4 | 1 | 17 | 77.23 |
CC=C(CN)C1=NSN=C1 | CC=C(CN)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
O=S1(=O)NC2=CC=CN2O1 | O=S1(=O)Nc2cccn2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Nc2cccn2O1 | 160.154 | 33.5545 | -0.413 | 4 | 1 | 14 | 60.33 |
O=C1CC2COC2S1(=O)=O | O=C1CC2COC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=C1CC2COC2S1(=O)=O | 162.166 | 31.7738 | -0.696 | 4 | 0 | 16 | 60.44 |
NN1C(COS1(=O)=O)C#C | C#CC1COS(=O)(=O)N1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)NCCO1 | 162.17 | 33.5192 | -1.5611 | 4 | 1 | 16 | 72.63 |
CCC#CC1=CC(=O)SN1 | CCC#Cc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 153.206 | 42.1087 | 1.1979 | 2 | 1 | 17 | 32.86 |
S=C1NCC2(CCO2)CN1 | S=C1NCC2(CCO2)CN1 | true | CC1CCC2(CCC2)CC1 | S=C1NCC2(CCO2)CN1 | 158.226 | 41.9034 | -0.3768 | 2 | 2 | 20 | 33.29 |
C=COCOC1=CSC=C1 | C=COCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.206 | 41.096 | 2.2445 | 3 | 0 | 18 | 18.46 |
C=CC1=CCCS(=O)(=O)N1 | C=CC1=CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CCC(=O)C1=NC(N)=NS1 | CCC(=O)c1nc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.198 | 38.9429 | 0.713 | 5 | 1 | 17 | 68.87 |
CNC(=S)NN=C(C)C=O | CNC(=S)NN=C(C)C=O | true | CCC(C)CCC(C)CC | 159.214 | 43.9664 | -0.3449 | 3 | 2 | 19 | 53.49 | |
CCS(=O)(=O)NC(=O)CN | CCS(=O)(=O)NC(=O)CN | true | CCC(C)CC(C)(C)CC | 166.202 | 36.6579 | -1.589 | 4 | 2 | 20 | 89.26 | |
C1C=NNC1C1=NC=CS1 | C1=NNC(c2nccs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NNC(c2nccs2)C1 | 153.21 | 41.0997 | 1.1633 | 4 | 1 | 17 | 37.28 |
CCC(=C)C1=NC(=N)NS1 | C=C(CC)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 155.226 | 41.6444 | 1.37387 | 3 | 2 | 19 | 52.53 |
CS(=O)(=O)OCCC(N)=N | CS(=O)(=O)OCCC(=N)N | false | CC(C)CCCC(C)(C)C | 166.202 | 37.3269 | -0.71133 | 4 | 2 | 20 | 93.24 | |
CCC1=C2C=CSC2=NS1 | CCc1snc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2s1 | 169.274 | 46.875 | 2.9202 | 3 | 0 | 17 | 12.89 |
CCCNC1=C(O)N=NS1 | CCCNc1snnc1O | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 40.3545 | 1.0656 | 5 | 2 | 19 | 58.04 |
O=NC1=C2NNCC2=CS1 | O=Nc1scc2c1NNC2 | false | CCC1CCC2CCCC12 | c1scc2c1CNN2 | 155.182 | 40.2364 | 1.5761 | 5 | 2 | 15 | 53.49 |
CN(CC1CO1)NC(N)=S | CN(CC1CO1)NC(N)=S | true | CC(C)CC(C)CC1CC1 | C1CO1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 53.82 |
CN(C)C1=C(C)SN=C1N | Cc1snc(N)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 157.242 | 45.5904 | 1.09972 | 4 | 1 | 21 | 42.15 |
CNC1=CSC=C1CCN | CNc1cscc1CCN | false | CCCC1CCCC1CC | c1ccsc1 | 156.254 | 46.6241 | 1.291 | 3 | 2 | 22 | 38.05 |
CC1=C(O)SC=C1CC#N | Cc1c(CC#N)csc1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.206 | 40.0378 | 1.8282 | 3 | 1 | 17 | 44.02 |
CC1OC1S(=O)(=O)CC=C | C=CCS(=O)(=O)C1OC1C | false | CCCC(C)(C)C1CC1C | C1CO1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 46.67 |
O=C1NC(CCC#C)=CS1 | C#CCCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
CC(NN)=CC1=CSN=C1 | CC(=Cc1cnsc1)NN | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.226 | 43.0881 | 0.9672 | 4 | 2 | 19 | 50.94 |
C=CC1=NC=C2SC=NN12 | C=Cc1ncc2scnn12 | false | CCC1CCC2CCCC12 | c1nn2cncc2s1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
CN(C)C1(C)CCS1(=O)=O | CN(C)C1(C)CCS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
CC(C)C1=C(C)C(=N)SN1 | Cc1c(C(C)C)[nH]sc1=N | false | CC(C)C1CCC(C)C1C | N=c1cc[nH]s1 | 156.254 | 43.3504 | 1.98749 | 2 | 2 | 22 | 39.64 |
O=C1C=CC2=NSNC2=N1 | O=c1ccc2ns[nH]c-2n1 | false | CC1CCC2CCCC2C1 | O=c1ccc2ns[nH]c-2n1 | 153.166 | 37.1517 | 0.3312 | 4 | 1 | 13 | 58.64 |
C=C1CC2=NSC=C2C1=C | C=C1Cc2nscc2C1=C | false | CC1CC2CCCC2C1C | C=C1Cc2nscc2C1=C | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
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