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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C(=C)C(O)C=C)C(=S)NC=N | C=CC(O)C(=C)N(C)C(=S)NC=N | false | CCCC(C)C(C)C(C)C(C)CC | 199.279 | 57.6242 | 0.46037 | 3 | 3 | 26 | 59.35 | |
CN1N2C(=S)NCC2=CC1=CC#N | CN1C(=CC#N)C=C2CNC(=S)N21 | false | CCCC1CC2CCC(C)C2C1C | C=C1C=C2CNC(=S)N2N1 | 192.247 | 51.9817 | 0.32828 | 3 | 1 | 21 | 42.3 |
CC1CC2CN2C2=C(CN1)C=NS2 | CC1CC2CN2c2sncc2CN1 | false | CC1CCC2CCCC2C2CC2C1 | c1nsc2c1CNCCC1CN21 | 195.291 | 54.1667 | 1.2135 | 4 | 1 | 26 | 27.93 |
CC(C=O)N1OC=C(Cl)C1=NC=N | CC(C=O)n1occ(Cl)c1=NC=N | false | CCCC1C(C)CCC1C(C)CC | N=c1cco[nH]1 | 201.613 | 46.8297 | 1.00217 | 4 | 1 | 21 | 71.35 |
O=CC1=CNN2C=CSC2=NNC1 | O=CC1=CNN2C=CSC2=NNC1 | true | CCC1CCCC2CCCC2CC1 | C1=CNN2C=CSC2=NNC1 | 196.235 | 51.2904 | -0.032 | 6 | 2 | 21 | 56.73 |
CCN=CN1OCC2=C1C(Cl)=CS2 | CCN=CN1OCc2scc(Cl)c21 | false | CCCCC1CCC2CCC(C)C12 | c1cc2c(s1)CON2 | 216.693 | 55.63 | 2.7013 | 3 | 0 | 22 | 24.83 |
NCC1C=C(CN)S(=O)(=O)OC1=C | C=C1OS(=O)(=O)C(CN)=CC1CN | false | CCC1CC(CC)C(C)(C)CC1C | C=C1CC=CS(=O)(=O)O1 | 204.251 | 48.8266 | -0.7224 | 5 | 2 | 25 | 95.41 |
CNC1=C(C(O)=O)C(C)=C(CO)S1 | CNc1sc(CO)c(C)c1C(=O)O | false | CCC1CC(CC)C(C(C)C)C1C | c1ccsc1 | 201.247 | 51.4848 | 1.28872 | 4 | 3 | 24 | 69.56 |
NC12CC(O)C1NS(=O)(=O)C=CC2 | NC12CC=CS(=O)(=O)NC1C(O)C2 | false | CC1CC2(C)CCCC(C)(C)CC12 | O=S1(=O)C=CCC2CCC2N1 | 204.251 | 47.1427 | -1.3461 | 4 | 3 | 25 | 92.42 |
NC1C2NC(=S)NN=C3C=COC123 | NC1C2NC(=S)NN=C3C=COC312 | false | CC1CCC2CCCC23C(C)C3C1 | S=C1NN=C2C=COC23CC3N1 | 196.235 | 51.0238 | -1.1877 | 4 | 3 | 21 | 71.67 |
CC(N)CC=NN=CC1=CSN=C1 | CC(N)CC=NN=Cc1cnsc1 | false | CC(C)CCCCCC1CCCC1 | c1cnsc1 | 196.279 | 56.4664 | 1.2851 | 5 | 1 | 25 | 63.63 |
OC1CC2=CN=C(CC=NN=C1)S2 | OC1C=NN=CCc2ncc(s2)C1 | false | CC1CCCCCC2CCC(C1)C2 | C1=NN=CCc2ncc(s2)CC1 | 195.247 | 52.5128 | 0.6592 | 5 | 1 | 22 | 57.84 |
NS(=O)(=O)C1(OCC1C=O)C1CN1 | NS(=O)(=O)C1(C2CN2)OCC1C=O | false | CCC1CCC1(C1CC1)C(C)(C)C | C1CC(C2CN2)O1 | 206.223 | 43.1349 | -2.2117 | 5 | 2 | 23 | 108.4 |
O=C1NC=C2C3NC1(C=C3)S2(=O)=O | O=C1NC=C2C3C=CC1(N3)S2(=O)=O | false | CC1CCC2C3CCC1(C3)C2(C)C | O=C1NC=C2C3C=CC1(N3)S2(=O)=O | 198.203 | 43.9402 | -1.3897 | 4 | 2 | 19 | 75.27 |
CCN1C(=N)SC=C1C1CN1C=N | CCn1c(C2CN2C=N)csc1=N | false | CCC1CC1C1CCC(C)C1CC | N=c1[nH]c(C2CN2)cs1 | 196.279 | 52.0684 | 1.01274 | 4 | 2 | 25 | 55.64 |
ON=CC1(COC1)C1=NC(O)=CS1 | ON=CC1(c2nc(O)cs2)COC1 | false | CCCC1(C2CCC(C)C2)CCC1 | c1csc(C2COC2)n1 | 200.219 | 46.5543 | 0.5767 | 6 | 2 | 21 | 74.94 |
COCCON1C(=S)NCC=C1C | COCCON1C(=S)NCC=C1C | true | CCCCCC1C(C)CCCC1C | S=C1NC=CCN1 | 202.279 | 54.0247 | 0.6583 | 3 | 1 | 27 | 33.73 |
CN(C)N(CC1=NSC=C1)C(N)=S | CN(C)N(Cc1ccsn1)C(N)=S | false | CC(C)C(CC1CCCC1)C(C)C | c1cnsc1 | 216.335 | 58.1294 | 0.6653 | 4 | 1 | 25 | 45.39 |
ClC1=CSC2=C1COC(=C)CC2=O | C=C1CC(=O)c2scc(Cl)c2CO1 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1CC(=O)c2sccc2CO1 | 214.673 | 52.2055 | 3.0182 | 3 | 0 | 20 | 26.3 |
OC12CCC3NN=CC13OS2(=O)=O | O=S1(=O)OC23C=NNC2CCC31O | false | CC1(C)CC23CCCC2CCC13C | O=S1(=O)OC23C=NNC2CCC31 | 204.207 | 42.3353 | -1.4748 | 6 | 2 | 21 | 87.99 |
CNC1=C(OCC1)S(=O)(=O)C1CN1 | CNC1=C(S(=O)(=O)C2CN2)OCC1 | false | CCC1CCCC1C(C)(C)C1CC1 | O=S(=O)(C1=CCCO1)C1CN1 | 204.251 | 47.3652 | -0.8607 | 5 | 2 | 25 | 77.34 |
O=S1(=O)COC2CC3NCC3C1C2 | O=S1(=O)COC2CC3NCC3C1C2 | true | CC1(C)CCC2CC3CCC3C1C2 | O=S1(=O)COC2CC3NCC3C1C2 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
CNC(=O)CC1CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CC1CC(=O)NC | false | CCC(C)CC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)C1 | 203.263 | 49.9675 | -0.2767 | 3 | 1 | 26 | 63.24 |
CCC1=C(C)C2=C(SC=C2O1)C#C | C#Cc1scc2oc(CC)c(C)c12 | false | CCC1CC2CCC(CC)C2C1C | c1cc2cscc2o1 | 190.267 | 56.141 | 3.34642 | 2 | 0 | 23 | 13.14 |
OC1=C2C3COS(=O)(=O)C3C2=CN1 | O=S1(=O)OCC2c3c(c[nH]c3O)C21 | false | CC1CCC2C1C1CCC(C)(C)C21 | O=S1(=O)OCC2c3c[nH]cc3C21 | 201.203 | 42.8113 | 0.2186 | 4 | 2 | 20 | 79.39 |
CN1C(=N)CC(OCS1(=O)=O)C=C | C=CC1CC(=N)N(C)S(=O)(=O)CO1 | false | CCC1CCC(C)(C)C(C)C(C)C1 | N=C1CCOCS(=O)(=O)N1 | 204.251 | 48.9635 | 0.15767 | 4 | 1 | 25 | 70.46 |
OC(=O)C1C2C3CC1S(=O)(=O)OC23 | O=C(O)C1C2C3CC1S(=O)(=O)OC32 | false | CC(C)C1C2C3CC1C(C)(C)CC32 | O=S1(=O)OC2C3CC1CC32 | 204.203 | 40.3036 | -0.5659 | 4 | 1 | 21 | 80.67 |
CNC1=CSC(=C1)C(N)COC=O | CNc1csc(C(N)COC=O)c1 | false | CCCCC(C)C1CCC(CC)C1 | c1ccsc1 | 200.263 | 52.8101 | 0.9626 | 5 | 2 | 25 | 64.35 |
CCC1=CC=C(NCCCC#C)S1 | C#CCCCNc1ccc(CC)s1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 193.315 | 60.2537 | 3.1358 | 2 | 1 | 28 | 12.03 |
COC=C(C(C)N)S(=O)(=O)NC=N | COC=C(C(C)N)S(=O)(=O)NC=N | true | CCCC(C(C)C)C(C)(C)CCC | 207.255 | 49.5806 | -0.65213 | 5 | 3 | 26 | 105.27 | |
CCN1C(C)C(OC)C2=C1SN=N2 | CCN1c2snnc2C(OC)C1C | false | CCC1C(C)C(CC)C2CCCC12 | C1Cc2nnsc2N1 | 199.279 | 52.141 | 1.454 | 5 | 0 | 26 | 38.25 |
CC1(O)CC11NN=CC(O)S1(=O)=O | CC1(O)CC12NN=CC(O)S2(=O)=O | false | CC1CCCC2(CC2(C)C)C1(C)C | O=S1(=O)CC=NNC12CC2 | 206.223 | 44.5261 | -1.8404 | 6 | 3 | 23 | 98.99 |
OC(CCC=O)(C=O)C1=CC=NS1 | O=CCCC(O)(C=O)c1ccns1 | false | CCCCC(C)(CC)C1CCCC1 | c1cnsc1 | 199.231 | 47.3728 | 0.5087 | 5 | 1 | 22 | 67.26 |
O=CC1=CSC2=C1CC1CCC2C1 | O=Cc1csc2c1CC1CCC2C1 | false | CCC1CCC2C3CCC(C3)CC12 | c1cc2c(s1)C1CCC(C2)C1 | 192.283 | 53.4925 | 3.0004 | 2 | 0 | 25 | 17.07 |
CC1=CSC(CN=C2NC=CN2)=C1 | Cc1csc(CN=c2[nH]cc[nH]2)c1 | false | CC1CCC(CCC2CCCC2)C1 | c1csc(CN=c2[nH]cc[nH]2)c1 | 193.275 | 53.4664 | 1.81362 | 2 | 2 | 24 | 43.94 |
CC1(C=NNCC1S(O)(=O)=O)C#N | CC1(C#N)C=NNCC1S(=O)(=O)O | false | CCC1(C)CCCCC1C(C)(C)C | C1=NNCCC1 | 203.223 | 45.5513 | -0.63832 | 5 | 2 | 22 | 102.55 |
COS(=O)(=O)C(=C)OCCC(C)=C | C=C(C)CCOC(=C)S(=O)(=O)OC | false | CCC(C)(C)C(C)CCCC(C)C | 206.263 | 50.4518 | 1.4166 | 4 | 0 | 27 | 52.6 | |
CCCC=C1C(C)ONC(=S)N1N | CCCC=C1C(C)ONC(=S)N1N | true | CCCCC1C(C)CCC(C)C1C | C=C1CONC(=S)N1 | 201.295 | 55.2981 | 1.0543 | 3 | 2 | 28 | 50.52 |
CNC(C)(C#C)C(=C)OS(C)(=O)=O | C#CC(C)(NC)C(=C)OS(C)(=O)=O | false | CCC(C)(CC)C(C)CC(C)(C)C | 203.263 | 51.3665 | 0.0876 | 4 | 1 | 26 | 55.4 | |
CC1CC2OCC(OS(C)(=O)=O)C12 | CC1CC2OCC(OS(C)(=O)=O)C12 | true | CC1CC2CCC(CC(C)(C)C)C12 | C1CC2CCC2O1 | 206.263 | 46.7278 | 0.386 | 4 | 0 | 27 | 52.6 |
CCC1=C2C=CNC(=S)N2C(=N)C1 | CCC1=C2C=CNC(=S)N2C(=N)C1 | true | CCC1CC(C)C2C(C)CCCC12 | N=C1CC=C2C=CNC(=S)N12 | 193.275 | 56.3734 | 1.73527 | 2 | 2 | 24 | 39.12 |
CCN(C(=O)ON=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(CC)C(=O)ON=C | false | CCCC(C)C(CC)C(C)(C)CC | 204.207 | 46.1628 | -0.019 | 5 | 0 | 21 | 76.04 | |
O=S1(=O)NN2CC2(COC=C1)C#C | C#CC12COC=CS(=O)(=O)NN1C2 | false | CCC12CCCCC(C)(C)CC1C2 | O=S1(=O)C=COCC2CN2N1 | 200.219 | 45.4175 | -0.9902 | 4 | 1 | 21 | 58.41 |
CC#CC(=CC=C)S(=O)(=O)C(C)=C | C=CC=C(C#CC)S(=O)(=O)C(=C)C | false | CCCC(CCC)C(C)(C)C(C)C | 196.271 | 55.4638 | 2.028 | 2 | 0 | 25 | 34.14 | |
CCC(=C)N1C(NCS1(=O)=O)=NC | C=C(CC)N1C(=NC)NCS1(=O)=O | false | CCC(C)C1C(CC)CCC1(C)C | N=C1NCS(=O)(=O)N1 | 203.267 | 51.5515 | 0.0884 | 3 | 1 | 26 | 61.77 |
COS(=O)(=O)C1NCC1N1CCC1 | COS(=O)(=O)C1NCC1N1CCC1 | true | CCC(C)(C)C1CCC1C1CCC1 | C1CN(C2CNC2)C1 | 206.267 | 47.6975 | -1.0338 | 5 | 1 | 27 | 58.64 |
CC1CCC(OS(N)(=O)=O)C11CC1 | CC1CCC(OS(N)(=O)=O)C12CC2 | false | CC1CCC(CC(C)(C)C)C12CC2 | C1CCC2(C1)CC2 | 205.279 | 48.0452 | 0.7852 | 3 | 1 | 28 | 69.39 |
CC(=C)C1C2NC2C2=C1OC(=O)S2 | C=C(C)C1c2oc(=O)sc2C2NC21 | false | CC1CC2C3CC3C(C(C)C)C2C1 | O=c1oc2c(s1)C1NC1C2 | 195.243 | 50.0747 | 1.3875 | 4 | 1 | 22 | 52.15 |
CONC=C1OCC2=C1C(C)=CS2 | CONC=C1OCc2scc(C)c21 | false | CCCCC1CCC2CCC(C)C12 | C=C1OCc2sccc21 | 197.259 | 51.9667 | 2.03612 | 4 | 1 | 24 | 30.49 |
CC1(C=O)C2C(O)C2C2=C1SN=N2 | CC1(C=O)c2snnc2C2C(O)C21 | false | CCC1(C)C2CCCC2C2C(C)C21 | C1c2snnc2C2CC12 | 196.231 | 45.5628 | 0.0826 | 5 | 1 | 21 | 63.08 |
CC1=CSC(O)=C1N=C1CCON1 | Cc1csc(O)c1N=C1CCON1 | false | CC1CCC(C)C1CC1CCCC1 | c1cc(N=C2CCON2)cs1 | 198.247 | 51.5205 | 1.71702 | 4 | 2 | 23 | 53.85 |
CC1C2NC2C2=C1OC1=CSC=C21 | CC1c2oc3cscc3c2C2NC12 | false | CC1C2CC2C2C3CCCC3CC12 | c1scc2c3c(oc12)CC1NC31 | 191.255 | 52.1707 | 2.6243 | 3 | 1 | 22 | 35.08 |
CC1=NC=C(Cl)C(=NN)N=C1C#C | C#Cc1nc(=NN)c(Cl)cnc1C | false | CCC1CC(CC)C(C)CCC1C | N=c1ccnccn1 | 194.625 | 49.4644 | 0.19412 | 4 | 1 | 20 | 64.16 |
CC1=CNC(S1)=NC(=O)C=NN=C | C=NN=CC(=O)N=c1[nH]cc(C)s1 | false | CCCCC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 196.235 | 52.0177 | 0.49832 | 4 | 1 | 21 | 69.94 |
CCC(C)(ON=CN)S(=O)(=O)NO | CCC(C)(ON=CN)S(=O)(=O)NO | true | CCCCC(C)(CC)C(C)(C)CC | 211.243 | 46.3024 | -0.6602 | 5 | 3 | 26 | 114.01 | |
CCOC1=NSN=C1OC(=C)CC | C=C(CC)Oc1nsnc1OCC | false | CCCC1CCCC1CC(C)CC | c1cnsn1 | 200.263 | 51.137 | 2.2393 | 5 | 0 | 25 | 44.24 |
C1NC1C1C2=CSC=C2CC11CC1 | c1scc2c1CC1(CC1)C2C1CN1 | false | C1CC2CC3(CC3)C(C3CC3)C2C1 | c1scc2c1CC1(CC1)C2C1CN1 | 191.299 | 54.2217 | 2.1398 | 2 | 1 | 26 | 21.94 |
C=CCC1=NC2=C(S1)C(CN2)C#C | C#CC1CNc2nc(CC=C)sc21 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2c(s1)CCN2 | 190.271 | 56.0787 | 2.0139 | 3 | 1 | 23 | 24.92 |
NN1CCNS(=O)(=O)CC#CC1=N | N=C1C#CCS(=O)(=O)NCCN1N | false | CC1CCCC(C)(C)CCCC1C | N=C1C#CCS(=O)(=O)NCCN1 | 202.239 | 48.1856 | -1.92423 | 4 | 3 | 23 | 99.28 |
C=C1CC2ONS(=O)(=O)NC2CO1 | C=C1CC2ONS(=O)(=O)NC2CO1 | true | CC1CCC2CC(C)(C)CCC2C1 | C=C1CC2ONS(=O)(=O)NC2CO1 | 206.223 | 43.5612 | -0.9732 | 4 | 2 | 23 | 76.66 |
CN1C2=C(CCC1=O)C(C)=C(O)S2 | Cc1c(O)sc2c1CCC(=O)N2C | false | CC1CC2C(C)C(C)CCC2C1C | O=C1CCc2ccsc2N1 | 197.259 | 52.4518 | 1.67112 | 3 | 1 | 24 | 40.54 |
CC1C2CC3C=CC2NC3S1(=O)=O | CC1C2CC3C=CC2NC3S1(=O)=O | true | CC1C2CC3CCC2CC3C1(C)C | O=S1(=O)CC2CC3C=CC2NC31 | 199.275 | 49.8305 | 0.2935 | 3 | 1 | 26 | 46.17 |
OCC#CC1=CN(O)C(=S)N2CC12 | OCC#CC1=CN(O)C(=S)N2CC12 | true | CCCCC1CC(C)C(C)C2CC12 | S=C1NC=CC2CN12 | 196.231 | 49.6623 | -0.4601 | 3 | 2 | 21 | 46.71 |
CNC(C)C(C)CCC1=NC=CS1 | CNC(C)C(C)CCc1nccs1 | false | CCC(C)C(C)CCC1CCCC1 | c1cscn1 | 198.335 | 58.1207 | 2.3197 | 3 | 1 | 31 | 24.92 |
CC(N)C(C)=CC1=NSC(O)=C1O | CC(=Cc1nsc(O)c1O)C(C)N | false | CC(C)C(C)CC1CCC(C)C1C | c1cnsc1 | 200.263 | 52.744 | 1.3048 | 5 | 3 | 25 | 79.37 |
CON1CC2=C(C1=N)C(Cl)=C(O)N2 | CON1Cc2[nH]c(O)c(Cl)c2C1=N | false | CCC1CC2CC(C)C(C)C2C1C | N=C1NCc2[nH]ccc21 | 201.613 | 46.8482 | 1.07607 | 3 | 3 | 21 | 72.34 |
CC=CN=CNNS(=O)(=O)N(C)C | CC=CN=CNNS(=O)(=O)N(C)C | true | CCCCCCCC(C)(C)C(C)C | 206.271 | 52.1842 | -0.5511 | 3 | 2 | 27 | 73.8 | |
CC1C=CC2CS(=O)(=O)COC2=C1 | CC1C=CC2CS(=O)(=O)COC2=C1 | true | CC1CCC2CC(C)(C)CCC2C1 | O=S1(=O)COC2=CCC=CC2C1 | 200.259 | 49.6158 | 1.0949 | 3 | 0 | 25 | 43.37 |
CC#CCN1SC(=O)C(CC=O)=N1 | CC#CCn1nc(CC=O)c(=O)s1 | false | CCCCC1CC(C)C(CCC)C1 | O=c1cn[nH]s1 | 196.231 | 49.592 | 0.0695 | 5 | 0 | 21 | 51.96 |
CCN(CC=O)CC1=CSC(N)=N1 | CCN(CC=O)Cc1csc(N)n1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 199.279 | 53.5414 | 0.7461 | 5 | 1 | 26 | 59.22 |
CC(=O)NC1=CN(OCC1)C(N)=S | CC(=O)NC1=CN(C(N)=S)OCC1 | false | CC(C)CC1CCCC(C(C)C)C1 | C1=CNOCC1 | 201.251 | 51.0931 | -0.1552 | 3 | 2 | 24 | 67.59 |
NC1=CN2C(=O)NC=C2C(Cl)=C1N | Nc1cn2c(=O)[nH]cc2c(Cl)c1N | false | CC1CC2C(C)CCC2C(C)C1C | O=c1[nH]cc2ccccn12 | 198.613 | 51.8525 | 0.4454 | 4 | 3 | 20 | 89.31 |
CS(=O)(=O)C12CC(O1)C=C2N=CN | CS(=O)(=O)C12CC(C=C1N=CN)O2 | false | CCCC1CC2CC1(C(C)(C)C)C2 | C1=CC2CC1O2 | 202.235 | 47.8272 | -0.5993 | 4 | 1 | 23 | 81.75 |
CCN1CC(C)=C2NS(=O)(=O)C=C12 | CCN1CC(C)=C2NS(=O)(=O)C=C21 | false | CCC1CC(C)C2CC(C)(C)CC12 | O=S1(=O)C=C2NCC=C2N1 | 200.263 | 50.0855 | 0.3703 | 3 | 1 | 25 | 49.41 |
NC1CNNS(=O)(=O)C2OC2C1O | NC1CNNS(=O)(=O)C2OC2C1O | true | CC1CCCC(C)(C)C2CC2C1C | O=S1(=O)NNCCCC2OC21 | 209.227 | 42.7014 | -3.1629 | 6 | 4 | 24 | 116.98 |
CS(=O)(=O)C1=C(CNN1)C=NC=N | CS(=O)(=O)C1=C(C=NC=N)CNN1 | false | CCCCC1CCCC1C(C)(C)C | C1=CNNC1 | 202.239 | 50.2839 | -0.97173 | 5 | 3 | 23 | 94.41 |
O=CN1CC2OC2C2=NSC=C2C1 | O=CN1Cc2csnc2C2OC2C1 | false | CCC1CC2CCCC2C2CC2C1 | c1snc2c1CNCC1OC21 | 196.231 | 46.202 | 0.555 | 4 | 0 | 21 | 45.73 |
OC1COS(=O)(=O)C2=C(C1)OC=C2 | O=S1(=O)OCC(O)Cc2occc21 | false | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)OCCCc2occc21 | 204.203 | 41.5566 | -0.0981 | 5 | 1 | 21 | 76.74 |
CC1(CN)CN=C2N1C=CC=C2Cl | CC1(CN)CN=C2C(Cl)=CC=CN21 | false | CCC1(C)CCC2C(C)CCCC21 | C1=CC2=NCCN2C=C1 | 197.669 | 54.6764 | 1.0679 | 3 | 1 | 25 | 41.62 |
CC(=N)NN1C=NC(C=C)S1(=O)=O | C=CC1N=CN(NC(C)=N)S1(=O)=O | false | CCC1CCC(CC(C)C)C1(C)C | O=S1(=O)CN=CN1 | 202.239 | 49.7722 | -0.32603 | 4 | 2 | 23 | 85.62 |
CON1C=CSC1=NNC(C)C#C | C#CC(C)NN=c1sccn1OC | false | CCC(C)CCC1CCCC1CC | N=c1[nH]ccs1 | 197.263 | 51.8067 | 0.035 | 5 | 1 | 24 | 38.55 |
CC1=CCC2=C1CS(=O)(=O)C=CC2 | CC1=CCC2=C1CS(=O)(=O)C=CC2 | true | CC1CCC2CCCC(C)(C)CC12 | O=S1(=O)C=CCC2=C(C=CC2)C1 | 196.271 | 52.9438 | 1.9652 | 2 | 0 | 25 | 34.14 |
C=CC12CC1C1=CSN=C1NC2=O | C=CC12CC1c1csnc1NC2=O | false | CCC12CC1C1CCCC1CC2C | O=C1Nc2nscc2C2CC12 | 192.243 | 50.7317 | 1.7549 | 3 | 1 | 21 | 41.99 |
CC=CC12CNC(=S)N1OC(=O)C2 | CC=CC12CNC(=S)N1OC(=O)C2 | true | CCCC12CCC(C)C1CC(C)C2 | O=C1CC2CNC(=S)N2O1 | 198.247 | 50.6937 | 0.3533 | 3 | 1 | 23 | 41.57 |
CC1NC2C1C=CCN(N)S2(=O)=O | CC1NC2C1C=CCN(N)S2(=O)=O | true | CC1CC2C1CCCC(C)C2(C)C | O=S1(=O)NCC=CC2CNC21 | 203.267 | 48.8289 | -1.0043 | 4 | 2 | 26 | 75.43 |
CC(O)C1C2OC2C2=C1C(N)=NS2 | CC(O)C1c2c(N)nsc2C2OC21 | false | CC(C)C1C2CC2C2CCC(C)C21 | c1nsc2c1CC1OC21 | 198.247 | 48.5622 | 0.6432 | 5 | 2 | 23 | 71.67 |
CC(C)C1=NN2SC(=O)N=C2C1N | CC(C)C1=Nn2sc(=O)nc2C1N | false | CC1CC2CC(C(C)C)C(C)C2C1 | O=c1nc2n(s1)N=CC2 | 198.251 | 50.9734 | 0.1783 | 6 | 1 | 23 | 73.27 |
CNCCOCCCOS(N)(=O)=O | CNCCOCCCOS(N)(=O)=O | true | CCCCCCCCCC(C)(C)C | 212.271 | 48.4219 | -1.1674 | 5 | 2 | 29 | 90.65 | |
CCCC1N(C(=S)NC)C1(C)C#N | CCCC1N(C(=S)NC)C1(C)C#N | true | CCCC1C(C(C)CC)C1(C)CC | C1CN1 | 197.307 | 56.2107 | 1.25728 | 2 | 1 | 28 | 38.83 |
CNC1(C)CN(N)S(=O)(=O)NC=C1 | CNC1(C)C=CNS(=O)(=O)N(N)C1 | false | CCC1(C)CCCC(C)(C)C(C)C1 | O=S1(=O)NC=CCCN1 | 206.271 | 49.5536 | -1.4981 | 4 | 3 | 27 | 87.46 |
CCS(=O)(=O)C1(C#C)C(C)CC1C | C#CC1(S(=O)(=O)CC)C(C)CC1C | false | CCC(C)(C)C1(CC)C(C)CC1C | C1CCC1 | 200.303 | 53.9698 | 1.469 | 2 | 0 | 29 | 34.14 |
N=C1N=C(NS1(=O)=O)OCCC#C | C#CCCOC1=NC(=N)S(=O)(=O)N1 | false | CCCCCC1CC(C)C(C)(C)C1 | N=C1N=CNS1(=O)=O | 201.207 | 46.6192 | -0.74993 | 4 | 2 | 20 | 91.61 |
OCCNC1=NSC(=N1)C(=C)C=O | C=C(C=O)c1nc(NCCO)ns1 | false | CCCCC1CCC(C(C)CC)C1 | c1ncsn1 | 199.235 | 50.5825 | 0.1544 | 6 | 2 | 22 | 75.11 |
CCC1=CSC2=C1CC(N)C2NC | CCc1csc2c1CC(N)C2NC | false | CCC1CCC2C(CC)C(C)CC12 | c1cc2c(s1)CCC2 | 196.319 | 57.1771 | 1.4544 | 3 | 2 | 29 | 38.05 |
CC(C)C1=C(SC(=N1)C#N)C(N)=N | CC(C)c1nc(C#N)sc1C(=N)N | false | CCC1CC(C(C)C)C(C(C)C)C1 | c1cscn1 | 194.263 | 51.9341 | 1.42225 | 4 | 2 | 23 | 86.55 |
CNC(=N)C1=NSC=C1C=CCO | CNC(=N)c1nscc1C=CCO | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 197.263 | 54.1222 | 0.69337 | 4 | 3 | 24 | 69 |
C=C1OC2=C(NC(=O)S2)C11CNC1 | C=C1Oc2sc(=O)[nH]c2C12CNC2 | false | CC1CC2CC(C)C3(CCC3)C2C1 | C=C1Oc2sc(=O)[nH]c2C12CNC2 | 196.231 | 49.2554 | 0.1835 | 4 | 2 | 21 | 54.12 |
CN=C1NC(=S)N2N=CC(CO)=C12 | CN=C1NC(=S)n2ncc(CO)c21 | false | CCC1CCC2C(C)CC(CC)C12 | N=C1NC(=S)n2nccc21 | 196.235 | 51.7425 | -0.512 | 5 | 2 | 21 | 62.44 |
COC(C=C)C(CS(O)(=O)=O)C#C | C#CC(CS(=O)(=O)O)C(C=C)OC | false | CCC(CC)C(CC)CC(C)(C)C | 204.247 | 49.7326 | 0.3246 | 3 | 1 | 25 | 63.6 | |
CCC(C)NC1=CN=C(CC#C)S1 | C#CCc1ncc(NC(C)CC)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 194.303 | 58.0267 | 2.5292 | 3 | 1 | 27 | 24.92 |
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