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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CS(=O)(=O)C2CC1N2 | CC1=CS(=O)(=O)C2CC1N2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)C=CC2CC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CC(N)CC1=CSC(=O)O1 | CC(N)Cc1csc(=O)o1 | false | CC(C)CC1CCC(C)C1 | O=c1occs1 | 159.21 | 40.2084 | 0.591 | 4 | 1 | 19 | 56.23 |
CC(=C)C1=NSC(C)=C1O | C=C(C)c1nsc(C)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 155.222 | 43.2238 | 2.19022 | 3 | 1 | 19 | 33.12 |
O=C1CC2=C(CO1)SN=C2 | O=C1Cc2cnsc2CO1 | false | CC1CCC2CCCC2C1 | O=C1Cc2cnsc2CO1 | 155.178 | 35.614 | 0.7424 | 4 | 0 | 15 | 39.19 |
CC1C(C)(C)COS1(=O)=O | CC1C(C)(C)COS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
NCC(O)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(O)CN | false | CCCC(C)(C)C(C)CC | 166.202 | 37.3137 | -1.6736 | 4 | 3 | 20 | 92.42 | |
CC=CC1=CSC(O)=C1Cl | CC=Cc1csc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.652 | 45.7018 | 3.1402 | 2 | 1 | 17 | 20.23 |
CNC(=S)NC1=CON=C1 | CNC(=S)Nc1cnoc1 | false | CCC(C)CC1CCCC1 | c1cnoc1 | 157.198 | 41.7834 | 0.5908 | 3 | 2 | 17 | 50.09 |
O=C1SN(N=C1)C1CNC1 | O=c1cnn(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1cnn(C2CNC2)s1 | 157.198 | 38.2807 | -0.5509 | 5 | 1 | 17 | 46.92 |
CC1=CC(=CS1)C(C)(C)N | Cc1cc(C(C)(C)N)cs1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 155.266 | 46.2694 | 2.25032 | 2 | 1 | 23 | 26.02 |
CS(=O)(=O)NN(C=C)C=N | C=CN(C=N)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 163.202 | 38.7992 | -0.49683 | 3 | 2 | 19 | 73.26 | |
OCCC=CC1=CSN=C1 | OCCC=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
ON=C1OC2=C(S1)C=CC2 | ON=c1oc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | N=c1oc2c(s1)C=CC2 | 155.178 | 36.6725 | 1.2003 | 4 | 1 | 15 | 45.73 |
O=S1(=O)CCC2CCNN12 | O=S1(=O)CCC2CCNN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CCNN21 | 162.214 | 36.6505 | -0.7012 | 3 | 1 | 20 | 49.41 |
CCCCNC1=NN=CS1 | CCCCNc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 157.242 | 43.3067 | 1.7501 | 4 | 1 | 21 | 37.81 |
NC(CCO)C1=CC=NS1 | NC(CCO)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 158.226 | 40.7452 | 0.5253 | 4 | 2 | 20 | 59.14 |
OS(=O)(=O)C1CCC2NC12 | O=S(=O)(O)C1CCC2NC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2NC2C1 | 163.198 | 35.2823 | -0.623 | 3 | 2 | 19 | 76.31 |
N#CC1=CC2=C(N1)N=NS2 | N#Cc1cc2snnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2snnc2[nH]1 | 150.166 | 36.4807 | 0.89108 | 4 | 1 | 12 | 65.36 |
CNC1=NC(=CS1)C1CO1 | CNc1nc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CO2)cs1 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 37.45 |
C=CS(=O)(=O)C(C#C)C#N | C#CC(C#N)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 155.178 | 37.3508 | 0.07008 | 3 | 0 | 15 | 57.93 | |
OCC=CC1=C(Cl)C=NN1 | OCC=Cc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 158.588 | 39.7175 | 1.0686 | 2 | 2 | 17 | 48.91 |
CON(C=N)S(=O)(=O)C=C | C=CS(=O)(=O)N(C=N)OC | false | CCC(CC)C(C)(C)CC | 164.186 | 36.7485 | -0.06983 | 4 | 1 | 18 | 70.46 | |
CC1=CC=C(Cl)C(=N1)C#N | Cc1ccc(Cl)c(C#N)n1 | false | CCC1CC(C)CCC1C | c1ccncc1 | 152.584 | 38.699 | 1.9151 | 2 | 0 | 15 | 36.68 |
CNC(=S)NC1CC(O)C1 | CNC(=S)NC1CC(O)C1 | true | CCC(C)CC1CC(C)C1 | C1CCC1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
CC(N)CC1=CC(N)=NS1 | CC(N)Cc1cc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.242 | 43.8798 | 0.615 | 4 | 2 | 21 | 64.93 |
NN1C=C(Cl)C=C1CC=C | C=CCc1cc(Cl)cn1N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 156.616 | 43.4934 | 1.5838 | 2 | 1 | 19 | 30.95 |
CC1=CC2=C(NCCO2)S1 | Cc1cc2c(s1)NCCO2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)NCCO2 | 155.222 | 43.0407 | 1.86082 | 3 | 1 | 19 | 21.26 |
CON1C=C(Cl)C(=C1)C#C | C#Cc1cn(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 155.584 | 39.881 | 1.1812 | 2 | 0 | 16 | 14.16 |
CC=CN1C=C(N)SC1=O | CC=Cn1cc(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 156.21 | 43.9954 | 0.9826 | 4 | 1 | 18 | 48.02 |
N=C1CCC2=CSC(=O)N12 | N=C1CCc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | N=C1CCc2csc(=O)n21 | 154.194 | 40.0247 | 0.68137 | 4 | 1 | 16 | 45.85 |
CC1=CS(=O)(=O)N(O)C1=C | C=C1C(C)=CS(=O)(=O)N1O | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)N1 | 161.182 | 35.4423 | 0.4385 | 3 | 1 | 17 | 57.61 |
NC=C1CC(=C)OS1(=O)=O | C=C1CC(=CN)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1CC(=C)S(=O)(=O)O1 | 161.182 | 36.0322 | 0.0503 | 4 | 1 | 17 | 69.39 |
C=C1OC2=C(SN=C2)C=C1 | C=C1C=Cc2sncc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Cc2sncc2O1 | 151.19 | 40.916 | 2.0624 | 3 | 0 | 15 | 22.12 |
CCCN=C1C=CSN1N | CCCN=c1ccsn1N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 157.242 | 43.1804 | 0.5741 | 4 | 1 | 21 | 43.31 |
C1OC2C1OC1=C2C=CS1 | c1cc2c(s1)OC1COC21 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)OC1COC21 | 154.19 | 37.428 | 1.5804 | 3 | 0 | 16 | 18.46 |
CC(NC(N)=S)=NC1CC1 | CC(=NC1CC1)NC(N)=S | false | CC(C)CC(C)CC1CC1 | C1CC1 | 157.242 | 46.0521 | 0.4004 | 2 | 2 | 21 | 50.41 |
CC1CCNC(=S)NC=N1 | CC1CCNC(=S)NC=N1 | true | CC1CCCC(C)CCC1 | S=C1NC=NCCCN1 | 157.242 | 46.3074 | 0.271 | 2 | 2 | 21 | 36.42 |
CN(C=N)C1=NSC(O)=C1 | CN(C=N)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.198 | 40.9655 | 0.89197 | 4 | 2 | 17 | 60.21 |
CC(N)CC1=NSC=C1N | CC(N)Cc1nscc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.242 | 43.8798 | 0.615 | 4 | 2 | 21 | 64.93 |
CS(=O)(=O)C1CC1C(N)=N | CS(=O)(=O)C1CC1C(=N)N | false | CC(C)C1CC1C(C)(C)C | C1CC1 | 162.214 | 38.6529 | -0.64453 | 3 | 2 | 20 | 84.01 |
CC1=C(CO)C=C(S1)C=C | C=Cc1cc(CO)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.234 | 45.0698 | 2.19182 | 2 | 1 | 20 | 20.23 |
CCCCN1CCS1(=O)=O | CCCCN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2678 | 0.4319 | 2 | 0 | 23 | 37.38 |
CCC(=N)NS(=O)(=O)CN | CCC(=N)NS(=O)(=O)CN | true | CCC(C)CC(C)(C)CC | 165.218 | 39.1276 | -0.79073 | 4 | 3 | 21 | 96.04 | |
O=S1(=O)C=CCC2CCC12 | O=S1(=O)C=CCC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=CCC2CCC21 | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
CN1SC(CCN)=NC1=O | Cn1sc(CCN)nc1=O | false | CCCC1CC(C)C(C)C1 | O=c1ncs[nH]1 | 159.214 | 40.1134 | -0.657 | 5 | 1 | 19 | 60.91 |
CNC(C)=C(C)S(N)(=O)=O | CNC(C)=C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.23 | 40.5409 | -0.2543 | 3 | 2 | 22 | 72.19 | |
CC=C(C=NO)S(N)(=O)=O | CC=C(C=NO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.186 | 37.1427 | -0.3613 | 4 | 2 | 18 | 92.75 | |
CS(=O)(=O)C1C2CC=CC12 | CS(=O)(=O)C1C2C=CCC21 | false | CC(C)(C)C1C2CCCC21 | C1=CC2CC2C1 | 158.222 | 39.3688 | 0.6055 | 2 | 0 | 20 | 34.14 |
CS(=O)(=O)C1CCCC=C1 | CS(=O)(=O)C1C=CCCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CC1=CC2=C(O1)C(O)=CS2 | Cc1cc2scc(O)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
CON1C=C2N=CSC2=N1 | COn1cc2ncsc2n1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]nc2s1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
C=C(CC#C)C1=NSN=N1 | C#CCC(=C)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 151.194 | 40.188 | 0.9696 | 4 | 0 | 15 | 38.67 |
OC1CCOC2=C1SC=N2 | OC1CCOc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCCO2 | 157.194 | 37.1858 | 0.959 | 4 | 1 | 17 | 42.35 |
CC1=C(Cl)C(=O)NN1C=C | C=Cn1[nH]c(=O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 158.588 | 41.1867 | 1.23872 | 2 | 1 | 17 | 37.79 |
NS(=O)(=O)C1NCC1C#C | C#CC1CNC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 160.198 | 37.2209 | -1.5464 | 3 | 2 | 18 | 72.19 |
CC(OC1=CSN=C1)=NN | CC(=NN)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 40.0384 | 0.814 | 5 | 1 | 17 | 60.5 |
OCC=CCS(=O)(=O)C=O | O=CS(=O)(=O)CC=CCO | false | CCCCCC(C)(C)CC | 164.182 | 36.7631 | -0.8601 | 4 | 1 | 18 | 71.44 | |
CNC1=CSC(CCO)=N1 | CNc1csc(CCO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.4505 | 0.7196 | 4 | 2 | 20 | 45.15 |
C(OC1=NC=CS1)C1CN1 | c1csc(OCC2CN2)n1 | false | C1CCC(CCC2CC2)C1 | c1csc(OCC2CN2)n1 | 156.21 | 39.3997 | 0.4937 | 4 | 1 | 18 | 44.06 |
CNC(=N)C1=CC(Cl)=CS1 | CNC(=N)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 174.656 | 45.2174 | 1.94627 | 2 | 2 | 17 | 35.88 |
CN=C1CN=C2SC=CN12 | CN=C1CN=C2SC=CN12 | true | CCC1CCC2CCCC12 | N=C1CN=C2SC=CN12 | 153.21 | 44.231 | 0.9043 | 3 | 0 | 17 | 27.96 |
OC1=C2CCC(C=C2)=C1Cl | Oc1c2ccc(c1Cl)CC2 | false | CC1C2CCC(CC2)C1C | c1cc2ccc1CC2 | 154.596 | 40.5248 | 2.1442 | 1 | 1 | 17 | 20.23 |
CCCC1=C(SN=C1)C#N | CCCc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 152.222 | 40.824 | 1.96728 | 3 | 0 | 18 | 36.68 |
ONC1=NSN=C1CC#C | C#CCc1nsnc1NO | false | CCCC1CCCC1CC | c1cnsn1 | 155.182 | 37.8552 | 0.5149 | 5 | 2 | 15 | 58.04 |
CN1OC2=C(S1)N=CC=N2 | CN1Oc2nccnc2S1 | false | CC1CC2CCCCC2C1 | c1cnc2c(n1)ONS2 | 155.182 | 36.28 | 0.7229 | 5 | 0 | 15 | 38.25 |
CNC(CS(C)(=O)=O)C#N | CNC(C#N)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.214 | 38.1715 | -0.85742 | 4 | 1 | 20 | 69.96 | |
NCC1=C(OC=O)SC=C1 | NCc1ccsc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 38.9024 | 0.742 | 4 | 1 | 17 | 52.32 |
C=NN1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)N1N=C | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 158.182 | 37.7958 | -0.7508 | 3 | 0 | 16 | 49.74 |
CCNCS(=O)(=O)C1CO1 | CCNCS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 58.7 |
NC1=CC(NNC=O)=CS1 | Nc1cc(NNC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.5538 | 0.4032 | 4 | 3 | 17 | 67.15 |
CC1CN(C)C2=C1SN=N2 | CC1CN(C)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C1Cc2snnc2N1 | 155.226 | 41.594 | 1.0914 | 4 | 0 | 19 | 29.02 |
OC1=CC2=CSN=C2C1=O | O=C1C(O)=Cc2csnc21 | false | CC1CC2CCCC2C1C | O=C1C=Cc2csnc21 | 153.162 | 37.0503 | 1.2383 | 4 | 1 | 13 | 50.19 |
C=C1CC(C=O)S(=O)(=O)C1 | C=C1CC(C=O)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
OS(=O)(=O)C(NN=C)C#C | C#CC(NN=C)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.17 | 36.8543 | -0.9613 | 4 | 2 | 16 | 78.76 | |
COC(=C)CC1=NN=CS1 | C=C(Cc1nncs1)OC | false | CCC(C)CC1CCCC1 | c1nncs1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
N=CN1CCCONC1=S | N=CN1CCCONC1=S | true | CCC1CCCCCC1C | S=C1NCCCON1 | 159.214 | 41.7924 | 0.10527 | 3 | 2 | 19 | 48.35 |
CC1CNC(=S)NC1C=C | C=CC1NC(=S)NCC1C | false | CCC1CC(C)CCC1C | S=C1NCCCN1 | 156.254 | 46.8854 | 0.6548 | 1 | 2 | 22 | 24.06 |
CC1=C(CCO)SC(=O)N1 | Cc1[nH]c(=O)sc1CCO | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.4665 | 0.27962 | 3 | 2 | 19 | 53.09 |
CN=CNC(=S)NCC#C | C#CCNC(=S)NC=NC | false | CCCCC(C)CCCC | 155.226 | 46.9854 | -0.2582 | 2 | 2 | 19 | 36.42 | |
C=C1CC=NNS(=O)(=O)N1 | C=C1CC=NNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | C=C1CC=NNS(=O)(=O)N1 | 161.186 | 37.4402 | -0.6864 | 3 | 2 | 17 | 70.56 |
COC1OCS(=O)(=O)C1C | COC1OCS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCOC1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
C=C(CC#N)C1=NSC=C1 | C=C(CC#N)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
C=CN1CCC(=O)NC1=S | C=CN1CCC(=O)NC1=S | true | CCC1CCC(C)CC1C | O=C1CCNC(=S)N1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
C=CC1CCC2=C1N=NS2 | C=CC1CCc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 152.222 | 41.168 | 1.7539 | 3 | 0 | 18 | 25.78 |
NC(=S)N1OCCC11CC1 | NC(=S)N1OCCC12CC2 | false | CC(C)C1CCCC12CC2 | C1CC2(CC2)NO1 | 158.226 | 41.1584 | 0.3999 | 2 | 1 | 20 | 38.49 |
OCS(=O)(=O)C1CC1C=O | O=CC1CC1S(=O)(=O)CO | false | CCC1CC1C(C)(C)CC | C1CC1 | 164.182 | 33.9646 | -1.0616 | 4 | 1 | 18 | 71.44 |
CC(=CC1=NSN=C1)C#N | CC(C#N)=Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
COC(C)=CCS(O)(=O)=O | COC(C)=CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
CCS(=O)(=O)NNCC#C | C#CCNNS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 162.214 | 39.4322 | -0.9365 | 3 | 2 | 20 | 58.2 | |
CC1=CC(NS1(=O)=O)=NN | CC1=CC(=NN)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
NC(=O)C=CC1=NSC=C1 | NC(=O)C=Cc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 154.194 | 40.3424 | 0.6416 | 3 | 1 | 16 | 55.98 |
CC(=O)N1SC(=O)C=C1C | CC(=O)n1sc(=O)cc1C | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 157.194 | 39.6165 | 0.87832 | 4 | 0 | 17 | 39.07 |
CC1NC(=S)NC1(C)C#N | CC1NC(=S)NC1(C)C#N | true | CCC1(C)CC(C)CC1C | S=C1NCCN1 | 155.226 | 42.3494 | 0.13488 | 2 | 2 | 19 | 47.85 |
S=C1NC=NCCC2CN12 | S=C1NC=NCCC2CN12 | true | CC1CCCCCC2CC12 | S=C1NC=NCCC2CN12 | 155.226 | 44.2037 | -0.0229 | 2 | 1 | 19 | 27.4 |
CONC(=S)N(C)C(C)=C | C=C(C)N(C)C(=S)NOC | false | CCCC(C)C(C)C(C)C | 160.242 | 45.3197 | 0.8877 | 2 | 1 | 22 | 24.5 | |
CON1CC(C)NNC1=S | CON1CC(C)NNC1=S | true | CCC1CC(C)CCC1C | S=C1NCCNN1 | 161.23 | 42.0464 | -0.369 | 3 | 2 | 21 | 36.53 |
C=CC12CC1OS(=O)(=O)C2 | C=CC12CC1OS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2O1 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CCC(C)(C)S(=O)(=O)OC | CCC(C)(C)S(=O)(=O)OC | true | CCC(C)(C)C(C)(C)CC | 166.242 | 40.2988 | 1.1512 | 3 | 0 | 24 | 43.37 | |
CC1(CC1)N(N)C(=S)NO | CC1(N(N)C(=S)NO)CC1 | false | CCC(C)C(C)C1(C)CC1 | C1CC1 | 161.23 | 41.1856 | -0.0217 | 3 | 3 | 21 | 61.52 |
CC(=O)C1=NC=NC=C1Cl | CC(=O)c1ncncc1Cl | false | CC(C)C1CCCCC1C | c1cncnc1 | 156.572 | 37.0465 | 1.3326 | 3 | 0 | 15 | 42.85 |
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