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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC11CNC(=S)N1N | CC1CC12CNC(=S)N2N | false | CC1CCC2(CC2C)C1C | S=C1NCC2(CC2)N1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
C=C1COC2CC1S2(=O)=O | C=C1COC2CC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | C=C1COC2CC1S2(=O)=O | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC12OCS(=O)(=O)C1C2O | CC12OCS(=O)(=O)C1C2O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)COC2CC21 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CCON=C1SC=C(C)S1 | CCON=c1scc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1sccs1 | 175.278 | 44.122 | 1.97022 | 4 | 0 | 19 | 21.59 |
CC1=C2C(N)=CSC2=NN1 | Cc1[nH]nc2scc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]nc2s1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC1CC1C1=CC(Cl)=CO1 | CC1CC1c1cc(Cl)co1 | false | CC1CCC(C2CC2C)C1 | c1coc(C2CC2)c1 | 156.612 | 40.24 | 3.0564 | 1 | 0 | 19 | 13.14 |
NCCC1=NS(=O)(=O)N=C1 | NCCC1=NS(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 161.186 | 38.5182 | -0.8946 | 3 | 1 | 17 | 84.88 |
CC1=NC2=C(O1)SN=C2C | Cc1nc2c(C)nsc2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2cnsc2o1 | 154.194 | 39.155 | 1.90114 | 4 | 0 | 16 | 38.92 |
CS(=O)(=O)C1=CC(=C)C=C1 | C=C1C=CC(S(C)(=O)=O)=C1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=CC=C1 | 156.206 | 41.2068 | 1.0409 | 2 | 0 | 18 | 34.14 |
CS(=O)(=O)C(C=O)=CCO | CS(=O)(=O)C(C=O)=CCO | true | CCCC(CC)C(C)(C)C | 164.182 | 36.0766 | -0.8939 | 4 | 1 | 18 | 71.44 | |
CC1NC(CS1(=O)=O)C#N | CC1NC(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 160.198 | 35.7855 | -0.75742 | 4 | 1 | 18 | 69.96 |
ClC1=C2NCCON2N=C1 | Clc1cnn2c1NCCO2 | false | CC1CCC2CCCCC12 | c1cc2n(n1)OCCN2 | 159.576 | 37.1737 | 0.3906 | 4 | 1 | 16 | 39.08 |
O=S1(=O)CC2NC2C2CC12 | O=S1(=O)CC2NC2C2CC21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)CC2NC2C2CC21 | 159.21 | 36.3935 | -0.8563 | 3 | 1 | 19 | 56.08 |
O=CN=C1CCNC(=S)N1 | O=CN=C1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | N=C1CCNC(=S)N1 | 157.198 | 41.8524 | -0.5909 | 2 | 2 | 17 | 53.49 |
CC1CN2SC(C)=NC2=N1 | CC1=NC2=NC(C)CN2S1 | false | CC1CC2CC(C)CC2C1 | C1=NC2=NCCN2S1 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
NC1C2OC3=NSN=C3C12 | NC1C2Oc3nsnc3C12 | false | CC1C2CC3CCCC3C12 | C1C2Oc3nsnc3C12 | 155.182 | 35.0414 | -0.2764 | 5 | 1 | 15 | 61.03 |
O=S1(=O)CCC2=C1OCO2 | O=S1(=O)CCC2=C1OCO2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=C1OCO2 | 162.166 | 32.4668 | -0.0217 | 4 | 0 | 16 | 52.6 |
CC1C(=NOS1(=O)=O)C#C | C#CC1=NOS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NO1 | 159.166 | 35.7348 | -0.2759 | 4 | 0 | 15 | 55.73 |
NCC1CN1S(=O)(=O)CN | NCC1CN1S(=O)(=O)CN | true | CCC1CC1C(C)(C)CC | C1CN1 | 165.218 | 37.5226 | -2.1247 | 4 | 2 | 21 | 89.19 |
CN1CC(N)C2=NSC=C12 | CN1CC(N)c2nscc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1NCC2 | 155.226 | 42.3124 | 0.5927 | 4 | 1 | 19 | 42.15 |
CCCCCS(=O)(=O)NO | CCCCCS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 167.23 | 38.234 | 0.4852 | 3 | 2 | 23 | 66.4 | |
CNC(C)C1=NC=C(N)S1 | CNC(C)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 44.0011 | 1.0057 | 4 | 2 | 21 | 50.94 |
O=S1(=O)CC(C1)(C#C)C#C | C#CC1(C#C)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 154.19 | 38.7528 | -0.3324 | 2 | 0 | 16 | 34.14 |
OC1=CC2=CSN=C2C1=C | C=C1C(O)=Cc2csnc21 | false | CC1CC2CCCC2C1C | C=C1C=Cc2csnc21 | 151.19 | 41.7538 | 2.0688 | 3 | 1 | 15 | 33.12 |
CC(=C)C=CC1=CSC=C1 | C=C(C)C=Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 150.246 | 48.167 | 3.3374 | 1 | 0 | 20 | 0 |
OC1CC1NC1=CN=CS1 | OC1CC1Nc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(NC2CC2)s1 | 156.21 | 40.1485 | 0.6882 | 4 | 2 | 18 | 45.15 |
CC(=O)CC#CS(C)(=O)=O | CC(=O)CC#CS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 160.194 | 37.9178 | -0.029 | 3 | 0 | 18 | 51.21 | |
NC(=S)NN=C(C=C)C#C | C#CC(C=C)=NNC(N)=S | false | CCC(CC)CCC(C)C | 153.21 | 46.3861 | -0.0052 | 2 | 2 | 17 | 50.41 | |
C1CC11COC2=NSC=C12 | c1snc2c1C1(CC1)CO2 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1C1(CC1)CO2 | 153.206 | 38.521 | 1.5671 | 3 | 0 | 17 | 22.12 |
NCC(=C)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(=C)CN | false | CCC(C)CC(C)(C)CC | 160.198 | 39.0829 | -1.0311 | 3 | 2 | 18 | 72.19 | |
NCCON1C=C(Cl)C=N1 | NCCOn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 161.592 | 37.7384 | -0.0762 | 4 | 1 | 18 | 53.07 |
N=CNN1C=CCS1(=O)=O | N=CNN1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
ON=CCNC1=NC=CS1 | ON=CCNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 40.8822 | 1.015 | 5 | 2 | 17 | 57.51 |
CC1=C(C)C=C(OC=O)S1 | Cc1cc(OC=O)sc1C | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.206 | 40.485 | 1.90014 | 3 | 0 | 18 | 26.3 |
CNNC(=S)NC(=C)OC | C=C(NC(=S)NNC)OC | false | CCCC(C)CC(C)CC | 161.23 | 44.0781 | -0.2975 | 3 | 3 | 21 | 45.32 | |
O=CNC1CC2=CSN=C12 | O=CNC1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 154.194 | 37.7587 | 0.4863 | 3 | 1 | 16 | 41.99 |
O=C1CS(=O)(=O)CC1C#C | C#CC1CS(=O)(=O)CC1=O | false | CCC1CC(C)(C)CC1C | O=C1CCS(=O)(=O)C1 | 158.178 | 35.9838 | -0.7667 | 3 | 0 | 16 | 51.21 |
CS(=O)(=O)C#CC=NN=C | C=NN=CC#CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 158.182 | 40.6608 | -0.3217 | 4 | 0 | 16 | 58.86 | |
OCC1=CSC2=C1CCN2 | OCc1csc2c1CCN2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 155.222 | 42.4355 | 1.2084 | 3 | 2 | 19 | 32.26 |
CS(=O)(=O)C(O)CN1CC1 | CS(=O)(=O)C(O)CN1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.38 |
COC1=CNC(CN)=C1Cl | COc1c[nH]c(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 160.604 | 40.2461 | 1.1354 | 2 | 2 | 19 | 51.04 |
NCCCC1=CNC(=O)S1 | NCCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.3151 | 0.3277 | 3 | 2 | 20 | 58.88 |
CN1SC(=O)N=C1CCN | Cn1sc(=O)nc1CCN | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 159.214 | 40.1134 | -0.657 | 5 | 1 | 19 | 60.91 |
CC(CC#C)C1=NC=CS1 | C#CCC(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
CCC(C1CN1)S(N)(=O)=O | CCC(C1CN1)S(N)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 82.1 |
CC1=C(O)SN=C1NC=N | Cc1c(NC=N)nsc1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.198 | 40.9222 | 1.17609 | 4 | 3 | 17 | 69 |
NCC1=CSN=C1CC=C | C=CCc1nscc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 43.9064 | 1.3303 | 3 | 1 | 20 | 38.91 |
C=C1OC=NC=CS1(=O)=O | C=C1OC=NC=CS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OC=NC=CS1(=O)=O | 159.166 | 36.7768 | 0.4021 | 4 | 0 | 15 | 55.73 |
S=C1NOCC2CN=CN12 | S=C1NOCC2CN=CN12 | true | CC1CCCC2CCCC12 | S=C1NOCC2CN=CN12 | 157.198 | 40.6717 | -0.4814 | 3 | 1 | 17 | 36.86 |
CC1=NC=C(CO)C=C1Cl | Cc1ncc(CO)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 157.6 | 39.9068 | 1.53572 | 2 | 1 | 18 | 33.12 |
NCC1=COC(=N)C=C1Cl | N=c1cc(Cl)c(CN)co1 | false | CCC1CCC(C)CC1C | N=c1cccco1 | 158.588 | 37.4641 | 0.87117 | 3 | 2 | 17 | 63.01 |
C1OCC2=C(CO1)N=CS2 | c1nc2c(s1)COCOC2 | false | C1CCC2CCCC2CC1 | c1nc2c(s1)COCOC2 | 157.194 | 36.559 | 1.1474 | 4 | 0 | 17 | 31.35 |
ClC1=CNC2=C1NCCO2 | Clc1c[nH]c2c1NCCO2 | false | CC1CCC2CCCCC12 | c1cc2c([nH]1)OCCN2 | 158.588 | 39.7874 | 1.4724 | 2 | 2 | 17 | 37.05 |
CN1C(=C)CCCNC1=S | C=C1CCCNC(=S)N1C | false | CC1CCCCC(C)C1C | C=C1CCCNC(=S)N1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CC(O)C1=C(N)C(N)=CS1 | CC(O)c1scc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.226 | 43.7776 | 0.9658 | 4 | 3 | 20 | 72.27 |
CN(C=CCO)C(=S)NN | CN(C=CCO)C(=S)NN | true | CCCCC(C)C(C)CC | 161.23 | 43.9099 | -0.8276 | 3 | 3 | 21 | 61.52 | |
OCS(=O)(=O)C1CCNC1 | O=S(=O)(CO)C1CCNC1 | false | CCC(C)(C)C1CCCC1 | C1CCNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
CC=CC1=CNSC1=NN | CC=Cc1c[nH]sc1=NN | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 155.226 | 43.1281 | 0.8837 | 3 | 2 | 19 | 54.17 |
C=C1CN=C2C=CSN2O1 | C=C1CN=C2C=CSN2O1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2C=CSN2O1 | 154.194 | 41.097 | 1.3213 | 4 | 0 | 16 | 24.83 |
CCC1=C(C)SC(CO)=C1 | CCc1cc(CO)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.25 | 44.3568 | 2.11122 | 2 | 1 | 22 | 20.23 |
COC1=C(C#C)C(N)=CS1 | C#Cc1c(N)csc1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 43.2184 | 1.3202 | 3 | 1 | 17 | 35.25 |
ClC1=C(SC=C1)C(=C)C#N | C=C(C#N)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 169.636 | 43.976 | 2.93828 | 2 | 0 | 14 | 23.79 |
ONC(=S)NC(=C)C1CN1 | C=C(NC(=S)NO)C1CN1 | false | CCC(C)CC(C)C1CC1 | C1CN1 | 159.214 | 41.5866 | -0.6748 | 3 | 4 | 19 | 66.23 |
CS(=O)(=O)CCNCCO | CS(=O)(=O)CCNCCO | true | CCCCCCC(C)(C)C | 167.23 | 39.6663 | -1.3871 | 4 | 2 | 23 | 66.4 | |
CN1C=CC=C1NC(N)=S | Cn1cccc1NC(N)=S | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 155.226 | 45.8211 | 0.6806 | 2 | 2 | 19 | 42.98 |
CCC1=C(CC=O)SC=N1 | CCc1ncsc1CC=O | false | CCCC1CCCC1CC | c1cscn1 | 155.222 | 41.26 | 1.4469 | 3 | 0 | 19 | 29.96 |
CCN=C(N)S(=O)(=O)C#C | C#CS(=O)(=O)C(N)=NCC | false | CCCC(C)C(C)(C)CC | 160.198 | 39.9162 | -0.6735 | 3 | 1 | 18 | 72.52 | |
CC(C(C)=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)C(=C)C | false | CCC(C)(C)C(C)C(C)C | 160.238 | 43.3928 | 1.5093 | 2 | 0 | 22 | 34.14 | |
O=CC(=O)CC1=CSN=C1 | O=CC(=O)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.178 | 36.889 | 0.4536 | 4 | 0 | 15 | 47.03 |
CC=CS(=O)(=O)N(O)C=N | CC=CS(=O)(=O)N(O)C=N | true | CCCC(C)(C)C(C)CC | 164.186 | 36.143 | 0.14807 | 4 | 2 | 18 | 81.46 | |
CN=C1N=C(SN1C)C#N | CN=c1nc(C#N)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 154.198 | 37.287 | -0.11622 | 5 | 0 | 16 | 53.97 |
CC1=CCC(=CN)S1(=O)=O | CC1=CCC(=CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CC=CS1(=O)=O | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
ClC1=CC=NC(=O)C(Cl)=C1 | O=c1nccc(Cl)cc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccccn1 | 176.002 | 40.527 | 1.7486 | 2 | 0 | 13 | 29.96 |
OC1=C2C=CCN2C(=O)S1 | O=c1sc(O)c2n1CC=C2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1CC=C2 | 155.178 | 39.2778 | 0.6422 | 4 | 1 | 15 | 42.23 |
CC1CCC1C1=NN=NS1 | CC1CCC1c1nnns1 | false | CC1CCC1C1CCCC1 | C1CC(c2nnns2)C1 | 155.226 | 38.843 | 1.4466 | 4 | 0 | 19 | 38.67 |
O=C1CCS(=O)(=O)N=CN1 | O=C1CCS(=O)(=O)N=CN1 | true | CC1CCCC(C)(C)CC1 | O=C1CCS(=O)(=O)N=CN1 | 162.17 | 35.0385 | -1.1356 | 3 | 1 | 16 | 75.6 |
OCC1NC(=S)NCC1=C | C=C1CNC(=S)NC1CO | false | CCC1CC(C)CCC1C | C=C1CNC(=S)NC1 | 158.226 | 43.7502 | -0.6188 | 2 | 3 | 20 | 44.29 |
OC1C(O)=CC2=CSC=C12 | OC1=Cc2cscc2C1O | false | CC1CC2CCCC2C1C | C1=Cc2cscc2C1 | 154.19 | 39.8846 | 1.694 | 3 | 2 | 16 | 40.46 |
CNCCC1=CSC(=O)N1 | CNCCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.5704 | 0.1983 | 3 | 2 | 20 | 44.89 |
CC1C(=O)N2C1=CSC2=N | CC1C(=O)n2c1csc2=N | false | CC1CCC2C(C)C(C)C12 | N=c1scc2n1C(=O)C2 | 154.194 | 37.2052 | 0.78637 | 4 | 1 | 16 | 45.85 |
NS(=O)(=O)N(C=C)N1CC1 | C=CN(N1CC1)S(N)(=O)=O | false | CCC(C1CC1)C(C)(C)C | C1CN1 | 163.202 | 36.7162 | -1.134 | 3 | 1 | 19 | 66.41 |
CCCC1=CSC(S1)=NO | CCCc1csc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1sccs1 | 175.278 | 43.5405 | 2.052 | 4 | 1 | 19 | 32.59 |
CC(C)(C)N1SN=CC1=N | CC(C)(C)n1sncc1=N | false | CC1CCCC1C(C)(C)C | N=c1cns[nH]1 | 157.242 | 40.9547 | 1.17907 | 4 | 1 | 21 | 41.67 |
S=C1NNCC2CC=CN12 | S=C1NNCC2CC=CN12 | true | CC1CCCC2CCCC12 | S=C1NNCC2CC=CN12 | 155.226 | 43.1204 | -0.0329 | 2 | 2 | 19 | 27.3 |
CCN1CS(=O)(=O)NC1=O | CCN1CS(=O)(=O)NC1=O | true | CCC1CC(C)(C)CC1C | O=C1NCS(=O)(=O)N1 | 164.186 | 34.6985 | -0.6812 | 3 | 1 | 18 | 66.48 |
CCS(=O)(=O)CC(=C)C=O | C=C(C=O)CS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 162.21 | 39.5318 | 0.1762 | 3 | 0 | 20 | 51.21 | |
CN1CC(C)(C#N)S1(=O)=O | CN1CC(C)(C#N)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 160.198 | 35.5678 | -0.45612 | 3 | 0 | 18 | 61.17 |
CC1(N)CNS(=O)(=O)C=C1 | CC1(N)C=CS(=O)(=O)NC1 | false | CC1(C)CCC(C)(C)CC1 | O=S1(=O)C=CCCN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
O=CC1=C(C=NS1)C1CN1 | O=Cc1sncc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CN1 | 154.194 | 38.2452 | 0.5999 | 4 | 1 | 16 | 51.9 |
CCN1NC(=O)C(Cl)=C1N | CCn1[nH]c(=O)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 40.1491 | 0.4319 | 3 | 2 | 18 | 63.81 |
COC(=O)CC1=NC=CS1 | COC(=O)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.194 | 37.834 | 0.8586 | 4 | 0 | 17 | 39.19 |
CC1(C)CC(C=C)S1(=O)=O | C=CC1CC(C)(C)S1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 160.238 | 41.6008 | 1.1381 | 2 | 0 | 22 | 34.14 |
CCC1=NN=C(S1)C(C)O | CCc1nnc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 158.226 | 39.9208 | 1.1538 | 4 | 1 | 20 | 46.01 |
CC1=NC(=N)CS(=O)(=O)N1 | CC1=NC(=N)CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | N=C1CS(=O)(=O)NC=N1 | 161.186 | 37.7582 | -0.68493 | 3 | 2 | 17 | 82.38 |
CNN(C(C)C)C(=S)NO | CNN(C(=S)NO)C(C)C | false | CCC(C)C(CC)C(C)C | 163.246 | 43.5549 | 0.0949 | 3 | 3 | 23 | 47.53 | |
OC1CC1C1=C(Cl)C=CN1 | OC1CC1c1[nH]ccc1Cl | false | CC1CCCC1C1CC1C | c1c[nH]c(C2CC2)c1 | 157.6 | 39.1675 | 1.5163 | 1 | 2 | 18 | 36.02 |
CC#CC1=NC(=N)N(C)S1 | CC#Cc1nc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 153.21 | 39.4917 | 0.33247 | 4 | 1 | 17 | 41.67 |
CN1C(C)(C)CCS1(=O)=O | CN1C(C)(C)CCS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
NC1=NC(=NC=C1Cl)C#N | N#Cc1ncc(Cl)c(N)n1 | false | CCC1CCC(C)C(C)C1 | c1cncnc1 | 154.56 | 36.1694 | 0.58388 | 4 | 1 | 13 | 75.59 |
CC1=C2C(O)C=CC2=CS1 | Cc1scc2c1C(O)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2cscc2C1 | 152.218 | 43.0498 | 2.11672 | 2 | 1 | 18 | 20.23 |
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