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(O)CO | CC#CS(=O)(=O)C(O)CO | true | CCCC(C)(C)C(C)CC | 164.182 | 35.4624 | -1.3073 | 4 | 2 | 18 | 74.6 | |
CC(C=C)C(=C)S(C)(=O)=O | C=CC(C)C(=C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.238 | 43.3448 | 1.3668 | 2 | 0 | 22 | 34.14 | |
CCC(O)C=CS(O)(=O)=O | CCC(O)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 | |
CC1NC1S(=O)(=O)NN=C | C=NNS(=O)(=O)C1NC1C | false | CCCC(C)(C)C1CC1C | C1CN1 | 163.202 | 37.9902 | -1.1608 | 4 | 2 | 19 | 80.47 |
CNC1CNC2=C1SN=C2 | CNC1CNc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1NCC2 | 155.226 | 42.4044 | 0.8291 | 4 | 2 | 19 | 36.95 |
NN=C1CNC2=C1SC=C2 | NN=C1CNc2ccsc21 | false | CCC1CCC2CCCC12 | N=C1CNc2ccsc21 | 153.21 | 43.5331 | 0.8364 | 4 | 2 | 17 | 50.41 |
OC1=C(NCC=C)C=CS1 | C=CCNc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 44.6705 | 2.0516 | 3 | 2 | 19 | 32.26 |
C=COCCC1=CSC=C1 | C=COCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.172 | 2.4507 | 2 | 0 | 20 | 9.23 |
C=CNS(=O)(=O)C(=O)C#C | C#CC(=O)S(=O)(=O)NC=C | false | CCCC(C)(C)C(C)CC | 159.166 | 36.0925 | -0.7909 | 3 | 1 | 15 | 63.24 | |
C=C1OC=NC(=N)S1(=O)=O | C=C1OC=NC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1OC=NC(=N)S1(=O)=O | 160.154 | 35.3635 | -0.13433 | 4 | 1 | 14 | 79.58 |
NC(=N)CC1=C(O)C=NS1 | N=C(N)Cc1sncc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 39.3969 | 0.32717 | 4 | 3 | 17 | 82.99 |
C=CN1SC=C(C=C)C1=O | C=Cc1csn(C=C)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 153.206 | 45.057 | 1.6533 | 3 | 0 | 17 | 22 |
CC1=NN2N=C(C)C=C2S1 | Cc1cc2sc(C)nn2n1 | false | CC1CC2CC(C)CC2C1 | c1cc2scnn2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
NS(=O)(=O)N1CC(C1)C=C | C=CC1CN(S(N)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 162.214 | 38.3672 | -0.6923 | 2 | 1 | 20 | 63.4 |
CCC1=C(C)SN(N)C1=O | CCc1c(C)sn(N)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 158.226 | 42.8444 | 0.49442 | 4 | 1 | 20 | 48.02 |
NN=CNS(=O)(=O)CC#C | C#CCS(=O)(=O)NC=NN | false | CCCCC(C)(C)CCC | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 | |
CN1C=C(SC1=O)C1CN1 | Cn1cc(C2CN2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1[nH]cc(C2CN2)s1 | 156.21 | 40.3037 | 0.0911 | 4 | 1 | 18 | 43.94 |
CC(C)NC(=S)NC(C)=N | CC(=N)NC(=S)NC(C)C | false | CC(C)CC(C)CC(C)C | 159.258 | 47.4061 | 0.85607 | 2 | 3 | 23 | 47.91 | |
NC1=NNC(C=CO)=C1Cl | Nc1n[nH]c(C=CO)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 39.6729 | 1.174 | 3 | 3 | 16 | 74.93 |
OC1CN(C1)C1=CSN=N1 | OC1CN(c2csnn2)C1 | false | CC1CC(C2CCCC2)C1 | c1snnc1N1CCC1 | 157.198 | 38.1288 | -0.281 | 5 | 1 | 17 | 49.25 |
CCS(=O)(=O)C1=COC=N1 | CCS(=O)(=O)c1cocn1 | false | CCC(C)(C)C1CCCC1 | c1cocn1 | 161.182 | 34.2298 | 0.4682 | 4 | 0 | 17 | 60.17 |
CC#CC(=C)C1=NSC=C1 | C=C(C#CC)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
O=C1CC(N1)C1=NC=CS1 | O=C1CC(c2nccs2)N1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2nccs2)N1 | 154.194 | 37.6147 | 0.7041 | 3 | 1 | 16 | 41.99 |
NN1C=CC(Cl)=C1C1CC1 | Nn1ccc(Cl)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1c[nH]c(C2CC2)c1 | 156.616 | 41.5674 | 1.7327 | 2 | 1 | 19 | 30.95 |
CC=CCNC1=NSN=C1 | CC=CCNc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
CNC1=C(SN=N1)C(C)O | CNc1nnsc1C(C)O | false | CCC1CCCC1C(C)C | c1csnn1 | 159.214 | 40.0895 | 0.6331 | 5 | 2 | 19 | 58.04 |
O=C1NC(=S)NC2CNC12 | O=C1NC(=S)NC2CNC12 | true | CC1CC(C)C2CCC2C1 | O=C1NC(=S)NC2CNC12 | 157.198 | 39.4551 | -1.6689 | 3 | 3 | 17 | 53.16 |
CC1OCC2=NSC(C)=C12 | Cc1snc2c1C(C)OC2 | false | CC1CCC2CCC(C)C12 | c1snc2c1COC2 | 155.222 | 40.055 | 2.04272 | 3 | 0 | 19 | 22.12 |
OC1=C(Cl)C=C2CCON12 | Oc1c(Cl)cc2n1OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)OCC2 | 159.572 | 36.2578 | 0.8318 | 3 | 1 | 16 | 34.39 |
CC(C)C1=CSC=C1C#N | CC(C)c1cscc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.234 | 43.123 | 2.74318 | 2 | 0 | 19 | 23.79 |
CC(NN=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)NN=C | false | CCCC(C)C(C)(C)CC | 162.214 | 41.2635 | 0.0959 | 4 | 1 | 20 | 58.53 | |
CC(CN)C1=CNC(=O)S1 | CC(CN)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.4091 | 0.4986 | 3 | 2 | 20 | 58.88 |
CC1(C)C(N)C2=CSN=C12 | CC1(C)c2nscc2C1N | false | CC1C2CCCC2C1(C)C | c1snc2c1CC2 | 154.238 | 42.0684 | 1.4341 | 3 | 1 | 20 | 38.91 |
CC(C)S(=O)(=O)C#CC#N | CC(C)S(=O)(=O)C#CC#N | true | CCCCC(C)(C)C(C)C | 157.194 | 37.4448 | 0.29408 | 3 | 0 | 17 | 57.93 | |
CNC1=NSC(C#C)=C1N | C#Cc1snc(NC)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 153.21 | 44.0081 | 0.7483 | 4 | 2 | 17 | 50.94 |
CC(O)C1=CN(N)C=C1Cl | CC(O)c1cn(N)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 160.604 | 40.2262 | 0.9086 | 3 | 2 | 19 | 51.18 |
NC(=O)CC1=C(Cl)C=CS1 | NC(=O)Cc1sccc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 175.64 | 42.2274 | 1.4293 | 2 | 1 | 16 | 43.09 |
NC1=C(SN=N1)C(=C)C=O | C=C(C=O)c1snnc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 155.182 | 39.4194 | 0.3324 | 5 | 1 | 15 | 68.87 |
CCCC1=NC=C(CC)S1 | CCCc1ncc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.266 | 45.487 | 2.658 | 2 | 0 | 23 | 12.89 |
CNC1=CN(N)C(O)=C1Cl | CNc1cn(N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.8039 | 0.6026 | 4 | 3 | 18 | 63.21 |
CC1CCS(=O)(=O)C=CN1 | CC1CCS(=O)(=O)C=CN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CNCCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CC=CC1=CSC=C1C=C | C=Cc1cscc1C=CC | false | CCCC1CCCC1CC | c1ccsc1 | 150.246 | 49.118 | 3.4242 | 1 | 0 | 20 | 0 |
NC1C2CC2C2=C1SC=C2 | NC1c2sccc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)CC1CC21 | 151.234 | 42.0954 | 1.865 | 2 | 1 | 19 | 26.02 |
CC1N2CC(C2)NS1(=O)=O | CC1N2CC(C2)NS1(=O)=O | true | CC1C2CC(C2)CC1(C)C | O=S1(=O)CN2CC(C2)N1 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.41 |
COC1=CN(NC1)C(N)=S | COC1=CN(C(N)=S)NC1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 159.214 | 41.7191 | -0.462 | 3 | 2 | 19 | 50.52 |
C1CCC2=C(OC1)SC=C2 | c1cc2c(s1)OCCCC2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)OCCCC2 | 154.234 | 42.752 | 2.4632 | 2 | 0 | 20 | 9.23 |
O=C1CCC2=C(C1)C=CS2 | O=C1CCc2sccc2C1 | false | CC1CCC2CCCC2C1 | O=C1CCc2sccc2C1 | 152.218 | 41.351 | 1.8059 | 2 | 0 | 18 | 17.07 |
CC(C)(C=C)S(=O)(=O)NN | C=CC(C)(C)S(=O)(=O)NN | false | CCC(C)(C)C(C)(C)CC | 164.23 | 40.5189 | -0.2559 | 3 | 2 | 22 | 72.19 | |
N#CC1=CC2=C(S1)N=CN2 | N#Cc1cc2[nH]cnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2[nH]1 | 149.178 | 38.6857 | 1.49608 | 3 | 1 | 13 | 52.47 |
O=CNN1CC=CNC1=S | O=CNN1CC=CNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 157.198 | 40.7794 | -0.6488 | 2 | 2 | 17 | 44.37 |
CCOC1=C(N)SC=C1C | CCOc1c(C)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
O=CC1CC1S(=O)(=O)C=O | O=CC1CC1S(=O)(=O)C=O | true | CCC1CC1C(C)(C)CC | C1CC1 | 162.166 | 33.6293 | -0.8212 | 4 | 0 | 16 | 68.28 |
CC1C(=O)C2=C(O)SC=C12 | CC1C(=O)c2c1csc2O | false | CC1CCC2C(C)C(C)C12 | O=C1Cc2cscc21 | 154.19 | 38.7293 | 1.7535 | 3 | 1 | 16 | 37.3 |
NCC1=C2CCCC2=NS1 | NCc1snc2c1CCC2 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 154.238 | 42.0304 | 1.0905 | 3 | 1 | 20 | 38.91 |
COC(C)CC1=NSC=N1 | COC(C)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 158.226 | 40.084 | 1.1155 | 4 | 0 | 20 | 35.01 |
COC1=C(SN=C1)C=CC | CC=Cc1sncc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
CC(O)C1CCOS1(=O)=O | CC(O)C1CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
NC1=C(OCC#C)SC=N1 | C#CCOc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
CC(=NN)C1=CN=C(C)S1 | CC(=NN)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 43.2494 | 1.13422 | 4 | 1 | 19 | 51.27 |
CC(O)CN(C)S(N)(=O)=O | CC(O)CN(C)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 168.218 | 37.418 | -1.4975 | 3 | 2 | 22 | 83.63 | |
CN1C2CNC(=S)NCC12 | CN1C2CNC(=S)NCC21 | false | CC1CCC2C(C)C2CC1 | S=C1NCC2NC2CN1 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 27.07 |
CNC(C)C1=CSC(=O)S1 | CNC(C)c1csc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1sccs1 | 175.278 | 45.9407 | 1.4502 | 4 | 1 | 19 | 29.1 |
CCC1=CC(=CS1)C1CO1 | CCc1cc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)cs1 | 154.234 | 42.39 | 2.3818 | 2 | 0 | 20 | 12.53 |
CC=NNS(=O)(=O)C#CC | CC#CS(=O)(=O)NN=CC | false | CCCCC(C)(C)CCC | 160.198 | 39.6715 | -0.1077 | 3 | 1 | 18 | 58.53 | |
C=C1OC2=C(C=NS2)C1=C | C=c1oc2sncc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2sncc2c1=C | 151.19 | 42.18 | 0.7099 | 3 | 0 | 15 | 26.03 |
CCC1=NN(C=C1Cl)N=C | C=Nn1cc(Cl)c(CC)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 157.604 | 41.562 | 1.5626 | 3 | 0 | 18 | 30.18 |
CCCOS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)OCCC | false | CCCCC(C)(C)C(C)C | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 | |
O=S1(=O)CCCC1=CC#N | N#CC=C1CCCS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1CCCS1(=O)=O | 157.194 | 36.7168 | 0.60248 | 3 | 0 | 17 | 57.93 |
CC1C(C)C1C1=NSN=N1 | CC1C(C)C1c1nnsn1 | false | CC1C(C)C1C1CCCC1 | C1CC1c1nnsn1 | 155.226 | 38.773 | 1.3025 | 4 | 0 | 19 | 38.67 |
CC(=C)N1SC=NC1=NO | C=C(C)n1scnc1=NO | false | CCC1CCCC1C(C)C | N=c1ncs[nH]1 | 157.198 | 38.4575 | 0.7251 | 5 | 1 | 17 | 50.41 |
CC(O)CC1=CC(Cl)=CS1 | CC(O)Cc1cc(Cl)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 176.668 | 44.7138 | 2.3248 | 2 | 1 | 19 | 20.23 |
ClC1=CN=CC(=C1)C1CN1 | Clc1cncc(C2CN2)c1 | false | CC1CCCC(C2CC2)C1 | c1cncc(C2CN2)c1 | 154.6 | 39.9907 | 1.3793 | 2 | 1 | 17 | 34.83 |
CNC(=S)NC(OC)=CC | CC=C(NC(=S)NC)OC | false | CCC(C)CC(CC)CC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
CC(=N)N1SC(N)=CC1=O | CC(=N)n1sc(N)cc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1ccs[nH]1 | 157.198 | 41.7901 | 0.33727 | 5 | 2 | 17 | 71.87 |
C#CCCNC1=NN=CS1 | C#CCCNc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 153.21 | 41.8487 | 0.9733 | 4 | 1 | 17 | 37.81 |
NC(=S)NCC(=C)C1CO1 | C=C(CNC(N)=S)C1CO1 | false | CC(C)CCC(C)C1CC1 | C1CO1 | 158.226 | 43.6681 | -0.2254 | 2 | 2 | 20 | 50.58 |
OC1CC=CS(=O)(=O)C1=C | C=C1C(O)CC=CS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCC=CS1(=O)=O | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
CN1CCCC2=C1SC=C2 | CN1CCCc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)NCCC2 | 153.25 | 45.91 | 2.1305 | 2 | 0 | 21 | 3.24 |
O=S1(=O)CCCCCOC1 | O=S1(=O)CCCCCOC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCCCOC1 | 164.226 | 38.4568 | 0.5592 | 3 | 0 | 22 | 43.37 |
CN(CC#CC=C)C(N)=S | C=CC#CCN(C)C(N)=S | false | CCCCCC(C)C(C)C | 154.238 | 47.3884 | 0.3512 | 1 | 1 | 20 | 29.26 | |
O=CCC1C2CNC(=S)N12 | O=CCC1C2CNC(=S)N12 | true | CCCC1C2CCC(C)C12 | S=C1NCC2CN12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
CN(C=O)S(=O)(=O)N1CC1 | CN(C=O)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.186 | 34.3198 | -1.365 | 3 | 0 | 18 | 57.46 |
OC1=CSC2=C1CCC2=C | C=C1CCc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | C=C1CCc2ccsc21 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
NS(=O)(=O)C1OCC2CC12 | NS(=O)(=O)C1OCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1OCC2CC12 | 163.198 | 34.4442 | -0.7327 | 3 | 1 | 19 | 69.39 |
CC(O)(CN)C1=NC=NS1 | CC(O)(CN)c1ncns1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.5342 | -0.2957 | 5 | 2 | 19 | 72.03 |
O=S1(=O)CCON=CCN1 | O=S1(=O)CCON=CCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCON=CCN1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
CC1=C(CO)SC=C1C=C | C=Cc1csc(CO)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.234 | 45.0698 | 2.19182 | 2 | 1 | 20 | 20.23 |
CC1CCC(=C)NS1(=O)=O | C=C1CCC(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CCCS(=O)(=O)N1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CCN(C)NS(=O)(=O)C=O | CCN(C)NS(=O)(=O)C=O | true | CCC(C)CC(C)(C)CC | 166.202 | 37.11 | -1.0373 | 4 | 1 | 20 | 66.48 | |
O=CN1CCC2=NSC=C12 | O=CN1CCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1NCC2 | 154.194 | 39.228 | 0.662 | 3 | 0 | 16 | 33.2 |
CN(C(N)=S)C1=CCOC1 | CN(C(N)=S)C1=CCOC1 | true | CC(C)C(C)C1CCCC1 | C1=CCOC1 | 158.226 | 43.4504 | 0.0759 | 2 | 1 | 20 | 38.49 |
C=C1CCNC2=C1SC=N2 | C=C1CCNc2ncsc21 | false | CC1CCCC2CCCC12 | C=C1CCNc2ncsc21 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
C=CC1=CSC2=C1CCO2 | C=Cc1csc2c1CCO2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 152.218 | 43.609 | 2.326 | 2 | 0 | 18 | 9.23 |
N#CC(C#N)C1=CSN=C1 | N#CC(C#N)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 149.178 | 36.081 | 1.27386 | 4 | 0 | 13 | 60.47 |
NC1=C2CNCC2=C(N)S1 | Nc1sc(N)c2c1CNC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CNC2 | 155.226 | 43.6875 | 0.5157 | 4 | 3 | 19 | 64.07 |
NC(C(O)C#C)S(N)(=O)=O | C#CC(O)C(N)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.186 | 35.9224 | -2.4462 | 4 | 3 | 18 | 106.41 | |
CC12NC(CS1(=O)=O)C=C2 | CC12C=CC(CS1(=O)=O)N2 | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CC2C=CC1N2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CC1N=CNNCS1(=O)=O | CC1N=CNNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CN=CNNC1 | 163.202 | 38.0122 | -1.1592 | 5 | 2 | 19 | 70.56 |
CC1=NN2N=CSC2=C1Cl | Cc1nn2ncsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2scnn2n1 | 173.628 | 40.611 | 1.75262 | 4 | 0 | 14 | 30.19 |
CC(=C)C(=C)C1=NC=CS1 | C=C(C)C(=C)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
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