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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)NCCCCC=C | C=CCCCCNC(N)=S | false | CCCCCCCC(C)C | 158.27 | 48.8361 | 1.1759 | 1 | 2 | 24 | 38.05 | |
CC1=C(CC=O)OC=C1Cl | Cc1c(Cl)coc1CC=O | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.584 | 38.223 | 1.98282 | 2 | 0 | 17 | 30.21 |
C=C1OC=CC2=C1N=NS2 | C=C1OC=Cc2snnc21 | false | CC1CCCC2CCCC12 | C=C1OC=Cc2snnc21 | 152.178 | 39.062 | 1.5097 | 4 | 0 | 14 | 35.01 |
O=S(=O)(CCC#N)N1CC1 | N#CCCS(=O)(=O)N1CC1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 160.198 | 35.5898 | -0.45452 | 3 | 0 | 18 | 60.94 |
C=CCOCC1=CSC=C1 | C=CCOCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.172 | 2.4507 | 2 | 0 | 20 | 9.23 |
ClC1=CON=C1C1CCC1 | Clc1conc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)no1 | 157.6 | 38.105 | 2.5955 | 2 | 0 | 18 | 26.03 |
C=C1CNC2=C1NC(=N)S2 | C=C1CNc2sc(=N)[nH]c21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2sc(=N)[nH]c21 | 153.21 | 42.0481 | 0.99437 | 3 | 3 | 17 | 51.67 |
NC(=O)C1CC1S(N)(=O)=O | NC(=O)C1CC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CC1 | 164.186 | 34.1966 | -1.8513 | 3 | 2 | 18 | 103.25 |
NS(=O)(=O)N1CC=CC=C1 | NS(=O)(=O)N1C=CC=CC1 | false | CC(C)(C)C1CCCCC1 | C1=CCNC=C1 | 160.198 | 38.0932 | -0.4246 | 2 | 1 | 18 | 63.4 |
CC1=CC(=NN)S(=O)(=O)O1 | CC1=CC(=NN)S(=O)(=O)O1 | true | CCC1CC(C)CC1(C)C | N=C1C=COS1(=O)=O | 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
CCN(C)C1=NC=C(C)S1 | CCN(C)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.254 | 45.795 | 1.90762 | 3 | 0 | 22 | 16.13 |
CC1=CC=C(S1)C#CCO | Cc1ccc(C#CCO)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.0198 | 1.40032 | 2 | 1 | 18 | 20.23 |
O=S1(=O)NOC2CCNC12 | O=S1(=O)NOC2CCNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NOC2CCNC21 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 67.43 |
CS(=O)(=O)N(N)CCC=C | C=CCCN(N)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.23 | 40.5512 | -0.3022 | 3 | 1 | 22 | 63.4 | |
CCNC(=S)NC(C)=NC | CCNC(=S)NC(C)=NC | true | CCCC(C)CC(C)CC | 159.258 | 48.4434 | 0.5186 | 2 | 2 | 23 | 36.42 | |
CCCC=CCS(C)(=O)=O | CCCC=CCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
NCS(=O)(=O)NCC1CN1 | NCS(=O)(=O)NCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 165.218 | 37.7676 | -2.2062 | 4 | 3 | 21 | 94.13 |
CC1(CNC(=S)N1)C(N)=O | CC1(C(N)=O)CNC(=S)N1 | false | CC1CCC(C)(C(C)C)C1 | S=C1NCCN1 | 159.214 | 41.3358 | -1.2919 | 2 | 3 | 19 | 67.15 |
CC(NC(=S)NO)=CCN | CC(=CCN)NC(=S)NO | false | CCCC(C)CC(C)CC | 161.23 | 43.4673 | -0.2978 | 3 | 4 | 21 | 70.31 | |
CC1(C)NC(=N)OS1(=O)=O | CC1(C)NC(=N)OS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | N=C1NCS(=O)(=O)O1 | 164.186 | 34.9462 | -0.39313 | 4 | 2 | 18 | 79.25 |
COC1OCS(=O)(=O)C1=C | C=C1C(OC)OCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1COCS1(=O)=O | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
COC=C1C=NNS1(=O)=O | COC=C1C=NNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=NNS1(=O)=O | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
NC(=O)CN=C1NC=CS1 | NC(=O)CN=c1[nH]ccs1 | false | CC(C)CCC1CCCC1 | N=c1[nH]ccs1 | 157.198 | 38.2941 | -0.5378 | 3 | 2 | 17 | 71.24 |
OC1CC2NC2CS1(=O)=O | O=S1(=O)CC2NC2CC1O | false | CC1CC2CC2CC1(C)C | O=S1(=O)CCC2NC2C1 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 76.31 |
ON(C=N)C(=S)NCC=C | C=CCNC(=S)N(O)C=N | false | CCCCC(C)C(C)CC | 159.214 | 43.2069 | 0.34517 | 3 | 3 | 19 | 59.35 | |
CC(=N)N1SC(C)=CC1=N | CC(=N)n1sc(C)cc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1ccs[nH]1 | 155.226 | 41.6994 | 1.18276 | 4 | 2 | 19 | 52.63 |
NCC12CC(C1)NC(=S)N2 | NCC12CC(C1)NC(=S)N2 | true | CCC12CC(C)CC(C1)C2 | S=C1NC2CC(C2)N1 | 157.242 | 43.6768 | -0.676 | 2 | 3 | 21 | 50.08 |
CC1CC1CNS(C)(=O)=O | CC1CC1CNS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 163.242 | 40.1175 | 0.1916 | 2 | 1 | 23 | 46.17 |
C=CC1=COCS(=O)(=O)O1 | C=CC1=COCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COC=CO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
NC(=S)NC1C2CC1OC2 | NC(=S)NC1C2COC1C2 | false | CC(C)CC1C2CCC1C2 | C1OC2CC1C2 | 158.226 | 41.5561 | -0.3931 | 2 | 2 | 20 | 47.28 |
CC1=CC2=C(S1)C=NN2N | Cc1cc2c(cnn2N)s1 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]ncc2s1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CC1=COC2=CC(=O)SN12 | Cc1coc2cc(=O)sn12 | false | CC1CC2CCC(C)C2C1 | O=c1cc2occn2s1 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
CC1=C2C(N)=CSC2=NO1 | Cc1onc2scc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2conc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
NC1=C(SC=C1)N(O)C=N | N=CN(O)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 41.7806 | 1.13297 | 4 | 3 | 17 | 73.34 |
NN=C1SC(=CN1O)C#C | C#Cc1cn(O)c(=NN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 155.182 | 37.1789 | -0.4574 | 5 | 2 | 15 | 63.54 |
COC1=CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)C=C1OC | false | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)C1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
O=S1(=O)CC2CC2OC=C1 | O=S1(=O)C=COC2CC2C1 | false | CC1(C)CCCC2CC2C1 | O=S1(=O)C=COC2CC2C1 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC(=O)NS(=O)(=O)CC#C | C#CCS(=O)(=O)NC(C)=O | false | CCCC(C)(C)CC(C)C | 161.182 | 36.4365 | -0.9145 | 3 | 1 | 17 | 63.24 | |
NC1CC1NC(=S)NC=O | NC1CC1NC(=S)NC=O | true | CCCC(C)CC1CC1C | C1CC1 | 159.214 | 41.3138 | -1.2935 | 3 | 3 | 19 | 67.15 |
O=S1(=O)CC2=NC=CN2O1 | O=S1(=O)Cc2nccn2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2nccn2O1 | 160.154 | 31.4308 | -0.8449 | 5 | 0 | 14 | 61.19 |
CC1=C(ONC=N)C=NS1 | Cc1sncc1ONC=N | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 39.3984 | 0.94199 | 4 | 2 | 17 | 58 |
CC1=C(SN=N1)C(N)C=C | C=CC(N)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 155.226 | 41.7714 | 1.03232 | 4 | 1 | 19 | 51.8 |
CC1(CC#N)NCS1(=O)=O | CC1(CC#N)NCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CNC1 | 160.198 | 35.5575 | -0.40822 | 4 | 1 | 18 | 69.96 |
CCCC(=O)C1=NSC=C1 | CCCC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.3525 | 2.1259 | 3 | 0 | 19 | 29.96 |
CN=C1NS(=O)(=O)CC=C1 | CN=C1C=CCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | N=C1C=CCS(=O)(=O)N1 | 160.198 | 39.4215 | -0.4961 | 3 | 1 | 18 | 58.53 |
C=C(C=O)N1C=CSC1=O | C=C(C=O)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 155.178 | 39.973 | 0.5794 | 4 | 0 | 15 | 39.07 |
CC1=NNC(=S)NC1C#C | C#CC1NC(=S)NN=C1C | false | CCC1CC(C)CCC1C | S=C1NCC=NN1 | 153.21 | 44.5994 | -0.1582 | 2 | 2 | 17 | 36.42 |
O=C1CNC(=S)NC=NC1 | O=C1CN=CNC(=S)NC1 | false | CC1CCCCC(C)CC1 | O=C1CN=CNC(=S)NC1 | 157.198 | 42.1024 | -0.9385 | 3 | 2 | 17 | 53.49 |
CC(CN)C1=CSC(C)=C1 | Cc1cc(C(C)CN)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.266 | 46.5254 | 2.11872 | 2 | 1 | 23 | 26.02 |
OCC=CC1=CNSC1=N | N=c1s[nH]cc1C=CCO | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 156.21 | 40.6442 | 0.56117 | 3 | 3 | 18 | 59.87 |
NCC(CO)C1=CSN=C1 | NCC(CO)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 158.226 | 40.9952 | 0.1777 | 4 | 2 | 20 | 59.14 |
CC1C2C3NC3S(=O)(=O)N12 | CC1C2C3NC3S(=O)(=O)N12 | true | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)C2NC2C2CN21 | 160.198 | 34.7205 | -1.2996 | 3 | 1 | 18 | 59.09 |
CC(=C)N1SC(=O)NC1=N | C=C(C)n1sc(=O)[nH]c1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]sc(=O)[nH]1 | 157.198 | 39.7884 | 0.20797 | 4 | 2 | 17 | 61.64 |
ClC1=COC2=C1C(=C)C=C2 | C=C1C=Cc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2occc21 | 152.58 | 41.786 | 2.973 | 1 | 0 | 15 | 13.14 |
CCC1CC2=C(N1)SC=N2 | CCC1Cc2ncsc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)NCC2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
CCC(CC=O)NC(N)=S | CCC(CC=O)NC(N)=S | true | CCCC(CC)CC(C)C | 160.242 | 44.6811 | 0.1872 | 2 | 2 | 22 | 55.12 | |
O=S1(=O)COC2CCC=C12 | O=S1(=O)COC2CCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2CCC=C21 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
NCCOC1=C(N)SC=C1 | NCCOc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 158.226 | 43.2808 | 0.6678 | 4 | 2 | 20 | 61.27 |
CC1CC1NS(=O)(=O)C#N | CC1CC1NS(=O)(=O)C#N | true | CCC(C)(C)CC1CC1C | C1CC1 | 160.198 | 35.2375 | -0.20472 | 3 | 1 | 18 | 69.96 |
CC1NC(=S)N2C1CC2=O | CC1NC(=S)N2C(=O)CC12 | false | CC1CC(C)C2C(C)CC12 | O=C1CC2CNC(=S)N12 | 156.21 | 40.4467 | -0.1361 | 2 | 1 | 18 | 32.34 |
NC1=NSC(=N1)C(O)C#C | C#CC(O)c1nc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 155.182 | 38.1142 | -0.2131 | 5 | 2 | 15 | 72.03 |
O=S1(=O)CN=C2C=CON12 | O=S1(=O)CN=C2C=CON21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CN=C2C=CON21 | 160.154 | 33.2858 | -0.5533 | 4 | 0 | 14 | 58.97 |
NCC=CC1=CC=C(N)S1 | NCC=Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 46.8198 | 1.3022 | 3 | 2 | 20 | 52.04 |
NC1=C2CCC2=C(S1)C#N | N#Cc1sc(N)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 150.206 | 40.8544 | 1.30058 | 3 | 1 | 16 | 49.81 |
CC#CC1=C(CN)N=NS1 | CC#Cc1snnc1CN | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 40.3524 | 0.3682 | 4 | 1 | 17 | 51.8 |
CC1=NC(=CS1)C(N)CO | Cc1nc(C(N)CO)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 40.8652 | 0.44362 | 4 | 2 | 20 | 59.14 |
NC1=C(SN=C1)C=CC=O | Nc1cnsc1C=CC=O | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
CC1CCC1(O)S(N)(=O)=O | CC1CCC1(O)S(N)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CCC1 | 165.214 | 36.455 | -0.6066 | 3 | 2 | 21 | 80.39 |
CCC(C=O)C1=CC=CS1 | CCC(C=O)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.234 | 43.415 | 2.4406 | 2 | 0 | 20 | 17.07 |
OC1=C2CCCC(S2)=C1Cl | Oc1c2sc(c1Cl)CCC2 | false | CC1C2CCCC(C2)C1C | c1cc2sc1CCC2 | 174.652 | 43.0188 | 2.5958 | 2 | 1 | 17 | 20.23 |
S=C1NCCC2=CCON12 | S=C1NCCC2=CCON12 | true | CC1CCCC2CCCC12 | S=C1NCCC2=CCON12 | 156.21 | 41.0917 | 0.3957 | 2 | 1 | 18 | 24.5 |
CC1=CC2C(CS2(=O)=O)O1 | CC1=CC2C(CS2(=O)=O)O1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)CC2OC=CC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CCOCC1=C(C)SC=N1 | CCOCc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 157.238 | 42.181 | 1.98802 | 3 | 0 | 21 | 22.12 |
CC1=C(Cl)C(=O)N(N1)C=C | C=Cn1[nH]c(C)c(Cl)c1=O | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 158.588 | 41.1867 | 1.23872 | 2 | 1 | 17 | 37.79 |
NC1CCCC1S(N)(=O)=O | NC1CCCC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1CCCC1 | 164.23 | 38.7216 | -0.8453 | 3 | 2 | 22 | 86.18 |
NC1=C(O)SC=C1C1CO1 | Nc1c(C2CO2)csc1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)cs1 | 157.194 | 39.0892 | 1.1072 | 4 | 2 | 17 | 58.78 |
CN(OCC(C)=C)C(N)=S | C=C(C)CON(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 160.242 | 45.3144 | 0.6695 | 2 | 1 | 22 | 38.49 | |
NCC1=CC(=CS1)C1CO1 | NCc1cc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)cs1 | 155.222 | 40.9034 | 1.2781 | 3 | 1 | 19 | 38.55 |
CC(=C)OC1=CNC(=N)S1 | C=C(C)Oc1c[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 39.9664 | 1.46807 | 3 | 2 | 18 | 48.87 |
CC(C)=CC1=NOC=C1Cl | CC(C)=Cc1nocc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 157.6 | 40.838 | 2.7512 | 2 | 0 | 18 | 26.03 |
NC1CC(=C)OS(=O)(=O)C1 | C=C1CC(N)CS(=O)(=O)O1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CCCS(=O)(=O)O1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
O=C1SN2CCC=CC2=N1 | O=c1nc2n(s1)CCC=C2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)CCC=C2 | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
CC12CN(C1)C1=C2SC=N1 | CC12CN(C1)c1ncsc12 | false | CC12CC(C1)C1CCCC12 | c1nc2c(s1)C1CN2C1 | 152.222 | 41.679 | 1.2344 | 3 | 0 | 18 | 16.13 |
C1CN2CC3=CSC=C3C12 | c1scc2c1CN1CCC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1CN1CCC21 | 151.234 | 42.087 | 2.0085 | 2 | 0 | 19 | 3.24 |
CON(C)C(=S)NCC=C | C=CCNC(=S)N(C)OC | false | CCCCC(C)C(C)CC | 160.242 | 45.5697 | 0.5401 | 2 | 1 | 22 | 24.5 | |
CNC1=CSC(=C1)C(O)=O | CNc1csc(C(=O)O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 40.825 | 1.488 | 3 | 2 | 17 | 49.33 |
CNCCC1=NSN=C1C | CNCCc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 157.242 | 42.2767 | 0.60842 | 4 | 1 | 21 | 37.81 |
ClC1=CNN=C1C(=C)C#C | C#CC(=C)c1n[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 152.584 | 41.4647 | 1.7095 | 1 | 1 | 15 | 28.68 |
O=S1(=O)C=CC2OCC1O2 | O=S1(=O)C=CC2OCC1O2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)C=CC2OCC1O2 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CC1=CC2=C(NC3CC23)S1 | Cc1cc2c(s1)NC1CC21 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)NC1CC21 | 151.234 | 43.8247 | 2.33792 | 2 | 1 | 19 | 12.03 |
NC1CC2=C(SC=N2)C1=C | C=C1c2scnc2CC1N | false | CC1CC2CCCC2C1C | C=C1CCc2ncsc21 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
CC(=N)NOS(=O)(=O)C=C | C=CS(=O)(=O)ONC(C)=N | false | CCC(C)(C)CCC(C)C | 164.186 | 36.7382 | -0.02193 | 4 | 2 | 18 | 79.25 | |
CCNC1=C(SN=C1)C=C | C=Cc1sncc1NCC | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
ON=CC1CC=CS1(=O)=O | O=S1(=O)C=CCC1C=NO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 161.182 | 36.7433 | 0.1472 | 4 | 1 | 17 | 66.73 |
CC1=NC(O)=C(NC=N)S1 | Cc1nc(O)c(NC=N)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.198 | 40.9222 | 1.17609 | 4 | 3 | 17 | 69 |
OC1=CSC2=C1C=CCC2 | Oc1csc2c1C=CCC2 | false | CC1CCC2CCCCC12 | C1=Cc2ccsc2CC1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CC#CCNC(=S)N(C)N | CC#CCNC(=S)N(C)N | true | CCCCCC(C)C(C)C | 157.242 | 46.0011 | -0.3103 | 2 | 2 | 21 | 41.29 | |
ClC1=C(C#C)N(C=O)N=C1 | C#Cc1c(Cl)cnn1C=O | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 154.556 | 37.3205 | 0.5561 | 3 | 0 | 13 | 34.89 |
O=S1(=O)CC=C2OCOC12 | O=S1(=O)CC=C2OCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2OCOC21 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 52.6 |
N=C1NCS(=O)(=O)C=CN1 | N=C1NC=CS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | N=C1NC=CS(=O)(=O)CN1 | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
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