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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=CS(=O)(=O)C(C)C=O | CC=CS(=O)(=O)C(C)C=O | true | CCCC(C)(C)C(C)CC | 162.21 | 39.2598 | 0.5222 | 3 | 0 | 20 | 51.21 | |
CN=CNN1C=CC(Cl)=C1 | CN=CNn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 43.2187 | 1.3431 | 2 | 1 | 18 | 29.32 |
O=S1(=O)ON=CCN2CC12 | O=S1(=O)ON=CCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)ON=CCN2CC21 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.74 |
NC(=O)CCC1=NSC=C1 | NC(=O)CCc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 156.21 | 39.6294 | 0.561 | 3 | 1 | 18 | 55.98 |
NC(=S)N(O)C(=C)CC#C | C#CCC(=C)N(O)C(N)=S | false | CCCC(C)C(C)C(C)C | 156.21 | 43.0009 | 0.4582 | 2 | 2 | 18 | 49.49 | |
CC1=CCS(=O)(=O)OCC1 | CC1=CCS(=O)(=O)OCC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCCO1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
C=CCC1=NC(=CS1)C#N | C=CCc1nc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 150.206 | 40.73 | 1.74328 | 3 | 0 | 16 | 36.68 |
OCS(=O)(=O)CC1(O)CC1 | O=S(=O)(CO)CC1(O)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 166.198 | 35.0564 | -1.1241 | 4 | 2 | 20 | 74.6 |
CN(C)C(N)=CS(C)(=O)=O | CN(C)C(N)=CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 164.23 | 40.8012 | -0.6498 | 4 | 1 | 22 | 63.4 | |
CC1C=CC(=C)N1C(N)=S | C=C1C=CC(C)N1C(N)=S | false | CC(C)C1C(C)CCC1C | C=C1C=CCN1 | 154.238 | 46.3664 | 1.004 | 1 | 1 | 20 | 29.26 |
CC(=CC=C)N(N)C(N)=S | C=CC=C(C)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 157.242 | 46.7658 | 0.4955 | 2 | 2 | 21 | 55.28 | |
CN(C=N)C1=C(O)SC=C1 | CN(C=N)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.21 | 43.1705 | 1.49697 | 3 | 2 | 18 | 47.32 |
CCOC1=NSC(N1)=NC | CCOc1nsc(=NC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]cns1 | 159.214 | 39.1207 | 0.4004 | 4 | 1 | 19 | 50.27 |
CC1=C(Cl)C(=O)NN1C=N | Cc1c(Cl)c(=O)[nH]n1C=N | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 159.576 | 38.9814 | 0.59339 | 3 | 2 | 16 | 61.64 |
CC1=C(C=C(S1)C=O)C#C | C#Cc1cc(C=O)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.202 | 42.3785 | 1.85032 | 2 | 0 | 16 | 17.07 |
ClC1=CSC2=C1CC=NN2 | Clc1csc2c1CC=NN2 | false | CC1CCC2CCCCC12 | C1=NNc2sccc2C1 | 172.64 | 45.1477 | 2.3553 | 3 | 1 | 15 | 24.39 |
ClC1=CN2C=NC=NC2=C1 | Clc1cc2ncncn2c1 | false | CC1CC2CCCCC2C1 | c1cc2ncncn2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
C1COC2=CSN=C2CN1 | c1snc2c1OCCNC2 | false | C1CCC2CCCC2CC1 | c1snc2c1OCCNC2 | 156.21 | 39.3157 | 0.6251 | 4 | 1 | 18 | 34.15 |
C#CC1=CC2=C(ON=C2)S1 | C#Cc1cc2cnoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnoc2s1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CNNS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)NNC | false | CCCCC(C)(C)CCC | 160.198 | 39.0882 | -0.8129 | 3 | 2 | 18 | 58.2 | |
C=NN(C=O)C1=NSC=C1 | C=NN(C=O)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.182 | 40.206 | 0.7215 | 4 | 0 | 15 | 45.56 |
CN1N2CC2C(O)S1(=O)=O | CN1N2CC2C(O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2CN2N1 | 164.186 | 33.1836 | -1.8208 | 4 | 1 | 18 | 60.62 |
CC1=CSC(C(O)=O)=C1N | Cc1csc(C(=O)O)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.194 | 40.4277 | 1.33692 | 3 | 2 | 17 | 63.32 |
O=S1(=O)OC2C3COC1C23 | O=S1(=O)OC2C3COC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)OC2C3COC1C32 | 162.166 | 30.5128 | -0.6827 | 4 | 0 | 16 | 52.6 |
CC(O)CC1=C(N)SN=N1 | CC(O)Cc1nnsc1N | false | CC(C)CC1CCCC1C | c1csnn1 | 159.214 | 39.7062 | 0.0436 | 5 | 2 | 19 | 72.03 |
N#CC1=CCC2=C1SC=C2 | N#CC1=CCc2ccsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 147.202 | 41.613 | 2.21118 | 2 | 0 | 15 | 23.79 |
CC12CS(=O)(=O)NCC1N2 | CC12CS(=O)(=O)NCC1N2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CC2NC2CN1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 68.11 |
CC1(C)NCC2=NSN=C12 | CC1(C)NCc2nsnc21 | false | CC1(C)CCC2CCCC21 | C1NCc2nsnc21 | 155.226 | 39.7747 | 0.8764 | 4 | 1 | 19 | 37.81 |
N=CN1C(=O)C=CS1(=O)=O | N=CN1C(=O)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1C=CS(=O)(=O)N1 | 160.154 | 33.6895 | -0.72083 | 4 | 1 | 14 | 78.3 |
CN(C)C1=CC=C(S1)C#N | CN(C)c1ccc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.222 | 43.361 | 1.68578 | 3 | 0 | 18 | 27.03 |
CON1C=NC2=C1C=CS2 | COn1cnc2sccc21 | false | CCC1CCC2CCCC12 | c1nc2sccc2[nH]1 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
CN1C(=C)OC(=C)NC1=S | C=C1NC(=S)N(C)C(=C)O1 | false | CC1CC(C)C(C)C(C)C1 | C=C1NC(=S)NC(=C)O1 | 156.21 | 42.8617 | 0.7653 | 2 | 1 | 18 | 24.5 |
CCC=C1CNC(=S)N1N | CCC=C1CNC(=S)N1N | true | CCCC1CCC(C)C1C | C=C1CNC(=S)N1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
COC1=CSC(C=C)=C1C | C=Cc1scc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.234 | 45.699 | 2.70812 | 2 | 0 | 20 | 9.23 |
C#CC1CNC2=CSC=C12 | C#CC1CNc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 149.218 | 44.3827 | 1.8904 | 2 | 1 | 17 | 12.03 |
CC1=C(O)SC2=C1OC=N2 | Cc1c(O)sc2ncoc12 | false | CC1CC2CCCC2C1C | c1nc2sccc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
C=NN1N=CC2=CSC=C12 | C=Nn1ncc2cscc21 | false | CCC1CCC2CCCC12 | c1n[nH]c2cscc12 | 151.194 | 42.557 | 1.5615 | 4 | 0 | 15 | 30.18 |
NS(=O)(=O)N1CCOCC1 | NS(=O)(=O)N1CCOCC1 | true | CC(C)(C)C1CCCCC1 | C1COCCN1 | 166.202 | 35.4992 | -1.4779 | 3 | 1 | 20 | 72.63 |
ClC1=COC(=N)N=C1C=C | C=Cc1nc(=N)occ1Cl | false | CCC1CC(C)CCC1C | N=c1nccco1 | 156.572 | 37.4587 | 1.45047 | 3 | 1 | 15 | 49.88 |
C=CCNCS(=O)(=O)C#C | C#CS(=O)(=O)CNCC=C | false | CCCCCC(C)(C)CC | 159.21 | 40.8195 | -0.275 | 3 | 1 | 19 | 46.17 | |
NN1N=C2SC=CC2=C1O | Nn1nc2sccc2c1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]nc2s1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
CCN(N=C)S(=O)(=O)CC | C=NN(CC)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 164.23 | 41.3898 | 0.2736 | 3 | 0 | 22 | 49.74 | |
CC1=CS(=O)(=O)CC1C=O | CC1=CS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
O=C1NSC(=N1)N1CCC1 | O=c1nc(N2CCC2)s[nH]1 | false | CC1CCC(C2CCC2)C1 | O=c1nc(N2CCC2)s[nH]1 | 157.198 | 39.5647 | 0.0415 | 4 | 1 | 17 | 48.99 |
NC1=CN=C(S1)C1CNC1 | Nc1cnc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CNC2)n1 | 155.226 | 42.1371 | 0.4121 | 4 | 2 | 19 | 50.94 |
CC(O)S(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)C(C)O | false | CCCCC(C)(C)C(C)C | 164.186 | 38.6416 | -0.6166 | 5 | 1 | 18 | 79.09 | |
N=CNS(=O)(=O)CCC=O | N=CNS(=O)(=O)CCC=O | true | CCCCC(C)(C)CCC | 164.186 | 36.3872 | -0.89813 | 4 | 2 | 18 | 87.09 | |
COC1=C(CN)SC=C1Cl | COc1c(Cl)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 177.656 | 43.7724 | 1.8688 | 3 | 1 | 18 | 35.25 |
CNC(=NC)S(=O)(=O)C#N | CN=C(NC)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 161.186 | 36.9515 | -0.91252 | 4 | 1 | 17 | 82.32 | |
CCC1=CC=C(Cl)C=C1C | CCc1ccc(Cl)cc1C | false | CCC1CCC(C)CC1C | c1ccccc1 | 154.64 | 45.567 | 3.21082 | 0 | 0 | 21 | 0 |
CCNC(=S)NC1CNC1 | CCNC(=S)NC1CNC1 | true | CCCC(C)CC1CCC1 | C1CNC1 | 159.258 | 46.0681 | -0.5578 | 2 | 3 | 23 | 36.09 |
CC#CCN1CS(=O)(=O)C1 | CC#CCN1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 159.21 | 38.8098 | -0.3449 | 3 | 0 | 19 | 37.38 |
O=S1(=O)CCCC(O1)C#C | C#CC1CCCS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CNCCS(=O)(=O)C(C)O | CNCCS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
ON1SC=C2CCCN=C12 | ON1SC=C2CCCN=C21 | false | CC1CCC2CCCCC12 | C1=C2CCCN=C2NS1 | 156.21 | 40.8355 | 1.4156 | 4 | 1 | 18 | 35.83 |
C=C1CS(=O)(=O)C(=C1)C#C | C#CC1=CC(=C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)C1 | 154.19 | 39.8428 | 0.4881 | 2 | 0 | 16 | 34.14 |
C=C(OC1=NSC=N1)C#C | C#CC(=C)Oc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 152.178 | 38.51 | 1.0638 | 4 | 0 | 14 | 35.01 |
CC(NO)=CC1=CC=CS1 | CC(=Cc1cccs1)NO | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.222 | 42.8922 | 2.0877 | 3 | 2 | 19 | 32.26 |
OC1=C2C(=N)N=CC2=NS1 | N=C1N=Cc2nsc(O)c21 | false | CC1CCC2CCC(C)C12 | N=C1N=Cc2nscc21 | 153.166 | 38.2015 | 0.60657 | 4 | 2 | 13 | 69.33 |
CC1C=CC=CN1C(N)=S | CC1C=CC=CN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CCNC=C1 | 154.238 | 46.3664 | 1.004 | 1 | 1 | 20 | 29.26 |
CNCC1=C(SN=N1)C#N | CNCc1nnsc1C#N | false | CCCC1CCCC1CC | c1csnn1 | 154.198 | 37.3877 | 0.12918 | 5 | 1 | 16 | 61.6 |
CCC12CC1NS(=O)(=O)C2 | CCC12CC1NS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
NCC1=CSC2=C1OC=C2 | NCc1csc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 153.206 | 41.9824 | 1.953 | 3 | 1 | 17 | 39.16 |
CC1(C)OC2=CSC(N)=C12 | CC1(C)Oc2csc(N)c21 | false | CC1CCC2CC(C)(C)C12 | c1scc2c1CO2 | 155.222 | 42.3854 | 1.9578 | 3 | 1 | 19 | 35.25 |
CCCC1CN(C)C(=S)N1 | CCCC1CN(C)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
CNC1=CC2=C(N1)SC=N2 | CNc1cc2ncsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2[nH]1 | 153.21 | 43.5174 | 1.6661 | 3 | 2 | 17 | 40.71 |
C=C(NS(=O)(=O)C#C)C#N | C#CS(=O)(=O)NC(=C)C#N | false | CCC(C)CC(C)(C)CC | 156.166 | 35.6415 | -0.46622 | 3 | 1 | 14 | 69.96 | |
CCCC1=C(SN=C1)C=C | C=Cc1sncc1CCC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
NS(=O)(=O)C1=CC(=C)OC1 | C=C1C=C(S(N)(=O)=O)CO1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=CCO1 | 161.182 | 36.2822 | -0.2973 | 3 | 1 | 17 | 69.39 |
CCCCN1C=CSC1=O | CCCCn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 157.238 | 43.487 | 1.7099 | 3 | 0 | 21 | 22 |
OCCCC1=CC(O)=CS1 | OCCCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 158.222 | 41.3906 | 1.3786 | 3 | 2 | 20 | 40.46 |
OCC1=CSC=C1C=NO | OCc1cscc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 39.6223 | 1.0485 | 4 | 2 | 17 | 52.82 |
C=CC1=NOC2=C1N=CS2 | C=Cc1noc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cnoc2s1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
O=S1(=O)C=CCN2CCC12 | O=S1(=O)C=CCN2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)C=CCN2CCC21 | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.38 |
CNN=CC1=CC(Cl)=CS1 | CNN=Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 174.656 | 45.9827 | 1.9548 | 3 | 1 | 17 | 24.39 |
OCC(=N)NC1=CSC=C1 | N=C(CO)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 42.7542 | 1.12957 | 3 | 3 | 18 | 56.11 |
CCNS(=O)(=O)C1(N)CC1 | CCNS(=O)(=O)C1(N)CC1 | true | CCCC(C)(C)C1(C)CC1 | C1CC1 | 164.23 | 38.7489 | -0.6255 | 3 | 2 | 22 | 72.19 |
CCC1N(N)C(=S)NC1=O | CCC1C(=O)NC(=S)N1N | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 159.214 | 40.8461 | -0.6446 | 3 | 2 | 19 | 58.36 |
NC(=S)NCC1CC1C=O | NC(=S)NCC1CC1C=O | true | CCC1CC1CCC(C)C | C1CC1 | 158.226 | 42.4491 | -0.3454 | 2 | 2 | 20 | 55.12 |
O=S(=O)(C#N)N1CC=CC1 | N#CS(=O)(=O)N1CC=CC1 | false | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 158.182 | 35.2458 | -0.33092 | 3 | 0 | 16 | 61.17 |
CCC1=C(OC)SC(=N)N1 | CCc1[nH]c(=N)sc1OC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 158.226 | 40.4544 | 1.12667 | 3 | 2 | 20 | 48.87 |
O=S1(=O)CC=C2OCCN12 | O=S1(=O)CC=C2OCCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2OCCN21 | 161.182 | 34.5278 | -0.4966 | 3 | 0 | 17 | 46.61 |
CN(NCC=C)C(=S)NO | C=CCNN(C)C(=S)NO | false | CCCCC(C)C(C)CC | 161.23 | 43.4829 | -0.1275 | 3 | 3 | 21 | 47.53 | |
CCOC1=CC(CC)=NS1 | CCOc1cc(CC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
COC=NN1SC=CC1=N | COC=Nn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 157.198 | 39.0627 | 0.46687 | 5 | 1 | 17 | 50.37 |
CC1=C(C)N=C(OC=O)S1 | Cc1nc(OC=O)sc1C | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.194 | 38.28 | 1.29514 | 4 | 0 | 17 | 39.19 |
NC1CNS(=O)(=O)C=C1N | NC1=CS(=O)(=O)NCC1N | false | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCN1 | 163.202 | 37.1683 | -1.9532 | 4 | 3 | 19 | 98.21 |
OS(=O)(=O)C(=C)CC1CC1 | C=C(CC1CC1)S(=O)(=O)O | false | CC(CC1CC1)C(C)(C)C | C1CC1 | 162.21 | 38.0296 | 1.188 | 2 | 1 | 20 | 54.37 |
NC1=NC(C2CC2)=C(O)S1 | Nc1nc(C2CC2)c(O)s1 | false | CC1CC(C)C(C2CC2)C1 | c1nc(C2CC2)cs1 | 156.21 | 40.1662 | 1.3083 | 4 | 2 | 18 | 59.14 |
CCN(C)S(=O)(=O)CCO | CCN(C)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 167.23 | 39.1766 | -0.7398 | 3 | 1 | 23 | 57.61 | |
CC1(C)CC2CNC(=S)N12 | CC1(C)CC2CNC(=S)N21 | false | CC1CCC2CC(C)(C)C12 | S=C1NCC2CCN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CC1=CSC2=C1OC(N)=N2 | Cc1csc2nc(N)oc12 | false | CC1CC2CCC(C)C2C1 | c1nc2sccc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
OS(=O)(=O)C1=CC=CCO1 | O=S(=O)(O)C1=CC=CCO1 | false | CC(C)(C)C1CCCCC1 | C1=CCOC=C1 | 162.166 | 34.7236 | 0.302 | 3 | 1 | 16 | 63.6 |
NC1=CSN2OCCN=C12 | NC1=CSN2OCCN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NCCON2S1 | 157.198 | 39.9544 | 0.094 | 5 | 1 | 17 | 50.85 |
CNS(=O)(=O)C(C)CC=O | CNS(=O)(=O)C(C)CC=O | true | CCCC(C)C(C)(C)CC | 165.214 | 38.1225 | -0.4869 | 3 | 1 | 21 | 63.24 | |
OC1=CSC2=C1NNC=N2 | Oc1csc2c1NNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2sccc2NN1 | 155.182 | 40.8942 | 1.0436 | 5 | 3 | 15 | 56.65 |
CC1(C)C2C=CS(=O)(=O)N12 | CC1(C)C2C=CS(=O)(=O)N21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)C=CC2CN21 | 159.21 | 37.7658 | 0.3063 | 2 | 0 | 19 | 37.15 |
O=S1(=O)COC2CC=CC12 | O=S1(=O)COC2CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2CC=CC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CNC(C)CCS(C)(=O)=O | CNC(C)CCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.258 | 42.8495 | 0.029 | 3 | 1 | 25 | 46.17 | |
CCCC1=NSN=C1C=O | CCCc1nsnc1C=O | false | CCCC1CCCC1CC | c1cnsn1 | 156.21 | 39.2915 | 1.3031 | 4 | 0 | 18 | 42.85 |
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