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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S(=O)(CC#C)CC1CO1 | C#CCS(=O)(=O)CC1CO1 | false | CCCC(C)(C)CC1CC1 | C1CO1 | 160.194 | 37.2268 | -0.5668 | 3 | 0 | 18 | 46.67 |
CCOCC1=C(Cl)C=NS1 | CCOCc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 177.656 | 42.454 | 2.333 | 3 | 0 | 18 | 22.12 |
C1C2CC3=C(CN12)N=CS3 | c1nc2c(s1)CC1CN1C2 | false | C1CC2CC3CC3CC2C1 | c1nc2c(s1)CC1CN1C2 | 152.222 | 40.016 | 0.8834 | 3 | 0 | 18 | 15.9 |
CCS(=O)(=O)C(=C)CNC | C=C(CNC)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CC=COC1=CN=C(C)S1 | CC=COc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.293 | 2.36392 | 3 | 0 | 19 | 22.12 |
CC(C)OC1=C(C)SN=N1 | Cc1snnc1OC(C)C | false | CC(C)CC1CCCC1C | c1csnn1 | 158.226 | 40.41 | 1.63372 | 4 | 0 | 20 | 35.01 |
CC1=CC(N)=C(S1)C(N)=O | Cc1cc(N)c(C(N)=O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.21 | 41.9863 | 0.73762 | 3 | 2 | 18 | 69.11 |
OC1CNCC2=C1N=NS2 | OC1CNCc2snnc21 | false | CC1CCCC2CCCC12 | C1Cc2nnsc2CN1 | 157.198 | 36.5755 | -0.3253 | 5 | 2 | 17 | 58.04 |
CC(C=C)C(O)S(C)(=O)=O | C=CC(C)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.226 | 40.2116 | 0.1715 | 3 | 1 | 22 | 54.37 | |
NC(=S)N1NCC(C=C)=C1 | C=CC1=CN(C(N)=S)NC1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
O=S1(=O)CC2=C(O1)C=NN2 | O=S1(=O)Cc2[nH]ncc2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2[nH]ncc2O1 | 160.154 | 31.8395 | -0.3681 | 4 | 1 | 14 | 72.05 |
O=C1CNC2C1NS2(=O)=O | O=C1CNC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1CNC2C1NS2(=O)=O | 162.17 | 32.6412 | -2.2136 | 4 | 2 | 16 | 75.27 |
C#CC1=C2SN=NC2=NO1 | C#Cc1onc2nnsc12 | false | CCC1CCC2CCCC12 | c1onc2nnsc12 | 151.15 | 35.411 | 0.6606 | 5 | 0 | 11 | 51.81 |
CCC(C)=CC1=CN=CS1 | CCC(C)=Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
C=C1CCS(=O)(=O)N1C=N | C=C1CCS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)N1 | 160.198 | 38.1665 | 0.14267 | 3 | 1 | 18 | 61.23 |
CNNC(=S)NC=CC=O | CNNC(=S)NC=CC=O | true | CCCCCC(C)CCC | 159.214 | 43.1331 | -0.7025 | 3 | 3 | 19 | 53.16 | |
C=C1C=CCC2=C1SN=C2 | C=C1C=CCc2cnsc21 | false | CC1CCCC2CCCC12 | C=C1C=CCc2cnsc21 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
C1ON=CC1C1=NSN=C1 | C1=NOCC1c1cnsn1 | false | C1CCC(C2CCCC2)C1 | C1=NOCC1c1cnsn1 | 155.182 | 37.094 | 0.6377 | 5 | 0 | 15 | 47.37 |
CC1=CSC(=C1)C(=O)CO | Cc1csc(C(=O)CO)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 40.4723 | 1.23152 | 3 | 1 | 18 | 37.3 |
CCNCC(=C)S(C)(=O)=O | C=C(CNCC)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
C=CNC(=N)C1=CSC=C1 | C=CNC(=N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.222 | 44.4804 | 1.80657 | 2 | 2 | 18 | 35.88 |
CC1=COCCNS1(=O)=O | CC1=COCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=COCCN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
OC1=C(CC=C)SC(=N)N1 | C=CCc1sc(=N)[nH]c1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 156.21 | 40.0902 | 0.98977 | 3 | 3 | 18 | 59.87 |
CC1=NC=NC2=C1C=CS2 | Cc1ncnc2sccc12 | false | CC1CCCC2CCCC12 | c1ncc2ccsc2n1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CN(OC1CNC1)C(N)=S | CN(OC1CNC1)C(N)=S | true | CC(C)C(C)CC1CCC1 | C1CNC1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
ClC1=CC=C2CC=CC2=C1 | Clc1ccc2c(c1)C=CC2 | false | CC1CCC2CCCC2C1 | C1=Cc2ccccc2C1 | 150.608 | 44.19 | 2.9093 | 0 | 0 | 17 | 0 |
O=CN1CS(=O)(=O)CCN1 | O=CN1CS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCNNC1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.48 |
O=S1(=O)NCC2(CC2)CO1 | O=S1(=O)NCC2(CC2)CO1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)NCC2(CC2)CO1 | 163.198 | 34.5415 | -0.3688 | 3 | 1 | 19 | 55.4 |
CC=CN1CC=NNC1=S | CC=CN1CC=NNC1=S | true | CCCC1CCCCC1C | S=C1NCC=NN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CCC=NNC(=S)NC=C | C=CNC(=S)NN=CCC | false | CCCCCC(C)CCC | 157.242 | 47.8494 | 0.9898 | 2 | 2 | 21 | 36.42 | |
NCC1=CC=C(O)C=C1Cl | NCc1ccc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 157.6 | 41.0082 | 1.5043 | 2 | 2 | 18 | 46.25 |
CS(=O)(=O)OCC#CC=O | CS(=O)(=O)OCC#CC=O | true | CCCCCCC(C)(C)C | 162.166 | 34.6358 | -0.8351 | 4 | 0 | 16 | 60.44 | |
CC(CC=O)C1=CC=NS1 | CC(CC=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.21 | 1.8356 | 3 | 0 | 19 | 29.96 |
CC1CNC(=O)NC(=S)N1 | CC1CNC(=O)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1NCCNC(=S)N1 | 159.214 | 41.7301 | -0.4378 | 2 | 3 | 19 | 53.16 |
O=C1SC=NN1N1CCC1 | O=c1scnn1N1CCC1 | false | CC1CCCC1C1CCC1 | O=c1scnn1N1CCC1 | 157.198 | 38.942 | -0.3535 | 5 | 0 | 17 | 38.13 |
CC1NC2C1ONS2(=O)=O | CC1NC2C1ONS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)NOC2CNC21 | 164.186 | 33.3142 | -1.4626 | 4 | 2 | 18 | 67.43 |
CCN1SC(=NC1=N)C#C | C#Cc1nc(=N)n(CC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 153.21 | 39.5677 | 0.42527 | 4 | 1 | 17 | 41.67 |
CC12CC(C1)S(=O)(=O)N2O | CC12CC(C1)S(=O)(=O)N2O | true | CC1C2(C)CC(C2)C1(C)C | O=S1(=O)NC2CC1C2 | 163.198 | 33.9723 | -0.0579 | 3 | 1 | 19 | 57.61 |
CC1=C2C=CC(=C)C2=NS1 | C=C1C=Cc2c1nsc2C | false | CC1CCC2C(C)CCC12 | C=C1C=Cc2csnc21 | 149.218 | 44.919 | 2.49152 | 2 | 0 | 17 | 12.89 |
CN1CC(NC(N)=S)C1=O | CN1CC(NC(N)=S)C1=O | true | CC(C)CC1CC(C)C1C | O=C1CCN1 | 159.214 | 41.3461 | -1.3398 | 2 | 2 | 19 | 58.36 |
O=S1(=O)OC=C2OCCC12 | O=S1(=O)OC=C2OCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OC=C2OCCC21 | 162.166 | 32.4448 | -0.0233 | 4 | 0 | 16 | 52.6 |
CCC1=C(C)SC(=N1)C#N | CCc1nc(C#N)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.222 | 40.944 | 1.8856 | 3 | 0 | 18 | 36.68 |
C=CC1=C(CC#C)C=NS1 | C#CCc1cnsc1C=C | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 44.742 | 1.9618 | 2 | 0 | 17 | 12.89 |
CCN1C(CNC1=S)C#N | CCN1C(=S)NCC1C#N | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 39.06 |
CS(=O)(=O)COCC1CO1 | CS(=O)(=O)COCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 166.198 | 35.4028 | -0.5961 | 4 | 0 | 20 | 55.9 |
CCCC1=NC=C(S1)C#N | CCCc1ncc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 40.824 | 1.96728 | 3 | 0 | 18 | 36.68 |
NC1=NC=C(Cl)C2=C1NC2 | Nc1ncc(Cl)c2c1NC2 | false | CC1CCC(C)C2CCC12 | c1cc2c(cn1)NC2 | 155.588 | 40.9861 | 1.2427 | 3 | 2 | 16 | 50.94 |
NC1=NSC(C=C)=C1C=O | C=Cc1snc(N)c1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 42.0049 | 1.1808 | 4 | 1 | 16 | 55.98 |
CS(=O)(=O)C1CCOCO1 | CS(=O)(=O)C1CCOCO1 | true | CC(C)(C)C1CCCCC1 | C1COCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
O=C1OC(CC2CC2)=CS1 | O=c1oc(CC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1oc(CC2CC2)cs1 | 156.206 | 39.283 | 1.6538 | 3 | 0 | 18 | 30.21 |
CC(C#C)N1CCNC1=S | C#CC(C)N1CCNC1=S | false | CCC(C)C1CCCC1C | S=C1NCCN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.27 |
CCC1=C(Cl)C=C(N1)C#C | C#Cc1cc(Cl)c(CC)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 153.612 | 43.1157 | 2.2118 | 0 | 1 | 18 | 15.79 |
ClC1=CON=C2CNN=C12 | ClC1=CON=C2CNN=C12 | true | CC1CCCC2CCCC12 | C1=CC2=NNCC2=NO1 | 157.56 | 37.8937 | 0.412 | 4 | 1 | 14 | 45.98 |
CC(=C)N(C=C)S(N)(=O)=O | C=CN(C(=C)C)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.214 | 39.9572 | 0.169 | 2 | 1 | 20 | 63.4 | |
O=S1(=O)CN2CC=CC2=N1 | O=S1(=O)CN2CC=CC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CN2CC=CC2=N1 | 158.182 | 37.0678 | -0.4424 | 3 | 0 | 16 | 49.74 |
COC1=CSC(CC#N)=N1 | COc1csc(CC#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 37.983 | 1.21778 | 4 | 0 | 16 | 45.91 |
CNC(=S)NC(C)=CC=C | C=CC=C(C)NC(=S)NC | false | CCCC(C)CC(C)CC | 156.254 | 48.7474 | 1.1701 | 1 | 2 | 22 | 24.06 | |
CC1=C(CCC#C)N=NS1 | C#CCCc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 152.222 | 41.8 | 1.41232 | 3 | 0 | 18 | 25.78 |
CNC1=C(Cl)C(C)=C(O)N1 | CNc1[nH]c(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.7512 | 1.72382 | 2 | 3 | 19 | 48.05 |
NC1=C2C(NS2(=O)=O)=CN1 | Nc1[nH]cc2c1S(=O)(=O)N2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Nc2c[nH]cc21 | 159.17 | 36.0136 | -0.2889 | 3 | 3 | 15 | 87.98 |
O=C1NCC2CC2S1(=O)=O | O=C1NCC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1NCC2CC2S1(=O)=O | 161.182 | 34.2135 | -0.4871 | 3 | 1 | 17 | 63.24 |
C=CC1=NSN=C1NC=O | C=Cc1nsnc1NC=O | false | CCCC1CCCC1CC | c1cnsn1 | 155.182 | 39.6867 | 0.7494 | 4 | 1 | 15 | 54.88 |
C=CC1=CC(=NS1)N1CC1 | C=Cc1cc(N2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)ns1 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 15.9 |
OCC1CC(C#N)S1(=O)=O | N#CC1CC(CO)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 161.182 | 33.8116 | -0.94202 | 4 | 1 | 17 | 78.16 |
NC1CCC2=C(N)SC=C12 | Nc1scc2c1CCC2N | false | CC1CCC2C(C)CCC12 | c1scc2c1CCC2 | 154.238 | 43.9808 | 1.2763 | 3 | 2 | 20 | 52.04 |
CC1OS(=O)(=O)C=C1CO | CC1OS(=O)(=O)C=C1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CN1CC1C1=C(Cl)C=NO1 | CN1CC1c1oncc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CN2)on1 | 158.588 | 36.884 | 1.3145 | 3 | 0 | 17 | 29.04 |
O=C1SNC(C=CC#N)=C1 | N#CC=Cc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
CCC1=COC(=O)C=C1Cl | CCc1coc(=O)cc1Cl | false | CCC1CCC(C)CC1C | O=c1cccco1 | 158.584 | 39.366 | 1.8556 | 2 | 0 | 17 | 30.21 |
CC(C)C(=C)N(C)C(N)=S | C=C(C(C)C)N(C)C(N)=S | false | CC(C)C(C)C(C)C(C)C | 158.27 | 48.5264 | 1.3315 | 1 | 1 | 24 | 29.26 | |
CC1=C(N)OC2=C1N=CS2 | Cc1c(N)oc2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
O=S1(=O)CC2=CCN=C2N1 | O=S1(=O)CC2=CCN=C2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=CCN=C2N1 | 158.182 | 37.3075 | -0.7421 | 3 | 1 | 16 | 58.53 |
CN1NCC(CN)S1(=O)=O | CN1NCC(CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 165.218 | 37.5279 | -1.9065 | 4 | 2 | 21 | 75.43 |
N=C1SNC2=C1CCOC2 | N=c1s[nH]c2c1CCOC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1CCOC2 | 156.21 | 37.8844 | 0.62837 | 3 | 2 | 18 | 48.87 |
CN1SC(=O)C=C1C1CN1 | Cn1sc(=O)cc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | O=c1cc(C2CN2)[nH]s1 | 156.21 | 40.3037 | 0.0911 | 4 | 1 | 18 | 43.94 |
O1C=NC=C1C1=NC=CS1 | c1csc(-c2cnco2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cnco2)n1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
C=CC1=CNS(=O)(=O)C1=C | C=CC1=CNS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1C=CNS1(=O)=O | 157.194 | 39.4755 | 0.503 | 2 | 1 | 17 | 46.17 |
NC1CC2=C(N)SC(N)=C12 | Nc1sc(N)c2c1CC2N | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 155.226 | 43.7762 | 0.4684 | 4 | 3 | 19 | 78.06 |
CNN1C(=N)SC=C1OC | CNn1c(OC)csc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 159.214 | 40.0004 | 0.21097 | 5 | 2 | 19 | 50.04 |
O=S1(=O)CCC2=CCNC12 | O=S1(=O)CCC2=CCNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=CCNC21 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 46.17 |
CNC(C)C1=NC(C)=CS1 | CNC(C)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.254 | 44.3257 | 1.73192 | 3 | 1 | 22 | 24.92 |
COC(C)C1=C(O)C=NS1 | COC(C)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 159.21 | 39.2028 | 1.5561 | 4 | 1 | 19 | 42.35 |
O=S1(=O)NC=CC1C1CN1 | O=S1(=O)NC=CC1C1CN1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NC=CC1C1CN1 | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 68.11 |
CCC=CNC(=S)NN=C | C=NNC(=S)NC=CCC | false | CCCCCC(C)CCC | 157.242 | 47.8494 | 0.9898 | 2 | 2 | 21 | 36.42 | |
COC1=CC2=C(N1)SN=C2 | COc1cc2cnsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
CCC(NS(C)(=O)=O)=NC | CCC(=NC)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.23 | 41.6295 | -0.0261 | 3 | 1 | 22 | 58.53 | |
CC1(C)OCC2=NSC=C12 | CC1(C)OCc2nscc21 | false | CC1(C)CCC2CCCC21 | c1snc2c1COC2 | 155.222 | 39.929 | 1.9084 | 3 | 0 | 19 | 22.12 |
CC(=C)S(=O)(=O)C(=O)C#N | C=C(C)S(=O)(=O)C(=O)C#N | false | CCC(C)C(C)(C)C(C)C | 159.166 | 34.3538 | -0.01502 | 4 | 0 | 15 | 75 | |
CC1C2CC(N1C)S2(=O)=O | CC1C2CC(N1C)S2(=O)=O | true | CC1C(C)C2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 161.226 | 38.3378 | -0.1665 | 3 | 0 | 21 | 37.38 |
OC1C2NC(=S)NC(=C)C12 | C=C1NC(=S)NC2C(O)C12 | false | CC1CC(C)C2C(C)C2C1 | C=C1NC(=S)NC2CC12 | 156.21 | 41.2942 | -0.6629 | 2 | 3 | 18 | 44.29 |
O=S1(=O)CON=CC2CC12 | O=S1(=O)CON=CC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CON=CC2CC21 | 161.182 | 35.2588 | -0.2368 | 4 | 0 | 17 | 55.73 |
CC1=CSC=C1S(C)(=O)=O | Cc1cscc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 176.262 | 42.1658 | 1.46002 | 3 | 0 | 18 | 34.14 |
O=C1CCS(=O)(=O)NNC1 | O=C1CCS(=O)(=O)NNC1 | true | CC1CCCC(C)(C)CC1 | O=C1CCS(=O)(=O)NNC1 | 164.186 | 34.5492 | -1.6168 | 4 | 2 | 18 | 75.27 |
CC1C(O)CN1S(C)(=O)=O | CC1C(O)CN1S(C)(=O)=O | true | CC1CC(C(C)(C)C)C1C | C1CNC1 | 165.214 | 37.0186 | -0.989 | 3 | 1 | 21 | 57.61 |
CC(C)C1=NSN(C)C1=N | CC(C)c1nsn(C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1cns[nH]1 | 157.242 | 41.0287 | 1.08447 | 4 | 1 | 21 | 41.67 |
CCC(C)(C)C1=CN=CS1 | CCC(C)(C)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 155.266 | 45.431 | 2.8307 | 2 | 0 | 23 | 12.89 |
CC1=C(C)S(=O)(=O)C2NC12 | CC1=C(C)S(=O)(=O)C2NC12 | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)C=CC2NC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 56.08 |
OCCC1=NS(=O)(=O)N=C1 | O=S1(=O)N=CC(CCO)=N1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 162.17 | 36.5496 | -0.861 | 3 | 1 | 16 | 79.09 |
NC1=CC(Cl)=C(O)C(N)=N1 | Nc1cc(Cl)c(O)c(N)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 159.576 | 39.7366 | 0.605 | 4 | 3 | 16 | 85.16 |
CN=C(N)CS(=O)(=O)C#N | CN=C(N)CS(=O)(=O)C#N | true | CCC(C)CC(C)(C)CC | 161.186 | 36.9462 | -1.13072 | 4 | 1 | 17 | 96.31 |
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