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(=NN)C1=CC(=C)OS(=O)(=O)C1 | C=C1C=C(C(C)=NN)CS(=O)(=O)O1 | false | CCC(C)C1CC(C)CC(C)(C)C1 | C=C1C=CCS(=O)(=O)O1 | 202.235 | 49.3912 | 0.1211 | 5 | 1 | 23 | 81.75 |
S=C1NCC2(C#C)C3CC2C(C3)N1 | C#CC12CNC(=S)NC3CC1CC32 | false | CCC12CCC(C)CC3CC1CC32 | S=C1NCC2C3CC(N1)C2C3 | 192.287 | 55.0044 | 0.4921 | 1 | 2 | 25 | 24.06 |
NC12CC11ONC(=S)N(O)C1CC2 | NC12CCC3N(O)C(=S)NOC31C2 | false | CC1CCC23CC2(C)CCC3C1C | S=C1NOC23CC2CCC3N1 | 201.251 | 47.7326 | -0.5003 | 4 | 3 | 24 | 70.75 |
CC1=NC(C)=C(S1)C=CCC(N)=N | Cc1nc(C)c(C=CCC(=N)N)s1 | false | CC(C)CCCC1CC(C)CC1C | c1cscn1 | 195.291 | 57.1531 | 2.09921 | 3 | 2 | 26 | 62.76 |
CC1OC(=O)C(C#C)C2=C1SC=N2 | C#CC1C(=O)OC(C)c2scnc21 | false | CCC1C(C)CC(C)C2CCCC12 | O=C1Cc2ncsc2CO1 | 193.227 | 48.195 | 1.4777 | 4 | 0 | 20 | 39.19 |
C=CC1=C(CCC1)N1N=NSC1=N | C=CC1=C(n2nnsc2=N)CCC1 | false | CCC1CCCC1C1CCCC1C | N=c1snnn1C1=CCCC1 | 194.263 | 51.0177 | 1.40007 | 5 | 1 | 23 | 54.56 |
CC(C)OC1OC(C)C=CS1(=O)=O | CC(C)OC1OC(C)C=CS1(=O)=O | true | CC(C)CC1CC(C)CCC1(C)C | O=S1(=O)C=CCOC1 | 206.263 | 48.6158 | 1.0422 | 4 | 0 | 27 | 52.6 |
CN1CC2(C)C1C1=C(Cl)C(Cl)=C2S1 | CN1CC2(C)c3sc(c(Cl)c3Cl)C12 | false | CC1CC2(C)C3CC(C(C)C3C)C12 | c1cc2sc1C1CNC21 | 234.151 | 57.062 | 3.3127 | 2 | 0 | 22 | 3.24 |
NC1C2OC2CC1(O)C1=CSC=N1 | NC1C2OC2CC1(O)c1cscn1 | false | CC1C2CC2CC1(C)C1CCCC1 | c1nc(C2CC3OC3C2)cs1 | 198.247 | 47.2642 | -0.1709 | 5 | 2 | 23 | 71.67 |
OC1=C(Cl)C(=O)NN=C2CCN=C12 | O=C1NN=C2CCN=C2C(O)=C1Cl | false | CC1CCC2CCCC2C(C)C1C | O=C1C=CC2=NCCC2=NN1 | 199.597 | 48.0045 | 0.3253 | 4 | 2 | 19 | 74.05 |
C=CCNC1=CC2=C(NC(=N)S2)N1 | C=CCNc1cc2sc(=N)[nH]c2[nH]1 | false | CCCCC1CC2CC(C)CC2C1 | N=c1[nH]c2[nH]ccc2s1 | 194.263 | 55.0678 | 1.63487 | 3 | 4 | 23 | 67.46 |
CNC(=N)C=CC(C)N(C)C(N)=S | CNC(=N)C=CC(C)N(C)C(N)=S | true | CCC(C)CCC(C)C(C)C(C)C | 200.311 | 59.9368 | 0.30317 | 2 | 3 | 29 | 65.14 | |
CNC1=NC(C(=C)C#N)=C(NC)S1 | C=C(C#N)c1nc(NC)sc1NC | false | CCC1CC(CC)C(C(C)CC)C1 | c1cscn1 | 194.263 | 55.8544 | 1.76328 | 5 | 2 | 23 | 60.74 |
CC1CC(C=C1)C1CN(C)S1(=O)=O | CC1C=CC(C2CN(C)S2(=O)=O)C1 | false | CC1CCC(C2CC(C)C2(C)C)C1 | O=S1(=O)NCC1C1C=CCC1 | 201.291 | 51.7488 | 0.8424 | 2 | 0 | 28 | 37.38 |
OC(=O)C1C2=CSN=C2OC11CC1 | O=C(O)C1c2csnc2OC12CC2 | false | CC(C)C1C2CCCC2CC12CC2 | c1snc2c1CC1(CC1)O2 | 197.215 | 45.0838 | 1.2363 | 4 | 1 | 20 | 59.42 |
O=C1C2NC2CC23NC(=S)NC2C13 | O=C1C2NC2CC23NC(=S)NC2C13 | true | CC1CC2C3C(C)C4CC4CC23C1 | O=C1C2NC2CC23NC(=S)NC2C13 | 195.247 | 49.2141 | -1.4855 | 3 | 3 | 22 | 63.07 |
CNC1=CC(Cl)=C(N1)C(C)N1CC1 | CNc1cc(Cl)c(C(C)N2CC2)[nH]1 | false | CCC1CC(C)C(C(C)C2CC2)C1 | c1c[nH]c(CN2CC2)c1 | 199.685 | 55.3374 | 2.0864 | 2 | 2 | 27 | 30.83 |
CC12CC1OCCN1SC(N=N1)=N2 | CC12CC1OCCN1N=NC(=N2)S1 | false | CC12CC3CCC(CCCC1C2)C3 | C1CN2N=NC(=NC3CC3O1)S2 | 198.251 | 49.35 | 1.2346 | 6 | 0 | 23 | 49.55 |
CC#CCOS(=O)(=O)OCC(N)=N | CC#CCOS(=O)(=O)OCC(=N)N | false | CCCCCC(C)(C)CCC(C)C | 206.223 | 46.1879 | -0.77633 | 5 | 2 | 23 | 102.47 | |
CC(=C)C1CN(C=N1)C1=NSC=N1 | C=C(C)C1CN(c2ncsn2)C=N1 | false | CC(C)C1CCC(C2CCCC2)C1 | C1=NCCN1c1ncsn1 | 194.263 | 54.349 | 1.3311 | 5 | 0 | 23 | 41.38 |
CS(=O)(=O)C1=NC(=N)C(C#C)N1O | C#CC1C(=N)N=C(S(C)(=O)=O)N1O | false | CCC1C(C)CC(C(C)(C)C)C1C | N=C1CNC=N1 | 201.207 | 46.252 | -0.92913 | 5 | 2 | 20 | 93.82 |
CC12CN1CC1=CC(Cl)=C(O)C=C21 | CC12CN1Cc1cc(Cl)c(O)cc12 | false | CC1CC2CC3CC3(C)C2CC1C | c1ccc2c(c1)CN1CC21 | 195.649 | 50.8788 | 2.09 | 2 | 1 | 23 | 23.24 |
CC1OCS(=O)(=O)C(CCC#C)=C1 | C#CCCC1=CC(C)OCS1(=O)=O | false | CCCCC1CC(C)CCC1(C)C | O=S1(=O)C=CCOC1 | 200.259 | 50.4838 | 1.0747 | 3 | 0 | 25 | 43.37 |
NC(=S)N(CC=C1OCC=C1)N=C | C=NN(CC=C1C=CCO1)C(N)=S | false | CCC(CCC1CCCC1)C(C)C | C=C1C=CCO1 | 197.263 | 56.2154 | 0.6179 | 3 | 1 | 24 | 50.85 |
CCCN(NC)C(=S)N(O)C1CC1 | CCCN(NC)C(=S)N(O)C1CC1 | true | CCCC(CC)C(C)C(C)C1CC1 | C1CC1 | 203.311 | 55.3022 | 0.9713 | 3 | 2 | 30 | 38.74 |
OC1=C(C#C)C(=N)C(Cl)=CNC1=O | C#Cc1c(O)c(=O)[nH]cc(Cl)c1=N | false | CCC1C(C)C(C)CCC(C)C1C | N=c1cc[nH]c(=O)cc1 | 196.593 | 47.5272 | 0.19467 | 3 | 3 | 18 | 76.94 |
NN=CC1OC1CC=CNC(N)=S | NN=CC1OC1CC=CNC(N)=S | true | CCCC1CC1CCCCC(C)C | C1CO1 | 200.267 | 55.0185 | -0.5647 | 4 | 3 | 25 | 88.96 |
CC(N)C1C2CNC3=CSN=C3N12 | CC(N)C1C2CNc3csnc3N21 | false | CC(C)C1C2CCC3CCCC3C21 | c1snc2c1NCC1CN21 | 196.279 | 54.3081 | 0.473 | 5 | 2 | 25 | 53.95 |
CCONC(=O)N(N)C1=CSC=C1 | CCONC(=O)N(N)c1ccsc1 | false | CCCCC(C)C(C)C1CCCC1 | c1ccsc1 | 201.251 | 51.1431 | 1.0893 | 4 | 2 | 24 | 67.59 |
CNS(=O)(=O)C(CCC=O)N(C)C | CNS(=O)(=O)C(CCC=O)N(C)C | true | CCCCC(C(C)C)C(C)(C)CC | 208.283 | 50.7525 | -0.5976 | 4 | 1 | 29 | 66.48 | |
S=C1NCC2C3CCCNC3C2N1 | S=C1NCC2C3CCCNC3C2N1 | true | CC1CCC2C3CCCCC3C2C1 | S=C1NCC2C3CCCNC3C2N1 | 197.307 | 55.5291 | -0.1693 | 2 | 3 | 28 | 36.09 |
CN=CNCC1N=C(C)NS1(=O)=O | CN=CNCC1N=C(C)NS1(=O)=O | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CN=CN1 | 204.255 | 51.3712 | -1.0884 | 4 | 2 | 25 | 82.92 |
OC(C(=C)C#N)C(=C)C1=CSC=C1 | C=C(C#N)C(O)C(=C)c1ccsc1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1ccsc1 | 191.255 | 54.1128 | 2.20198 | 3 | 1 | 22 | 44.02 |
O=S1(=O)CC2CCOCC3(CC3)N12 | O=S1(=O)CC2CCOCC3(CC3)N21 | false | CC1(C)CC2CCCCC3(CC3)C21 | O=S1(=O)CC2CCOCC3(CC3)N21 | 203.263 | 46.8148 | -0.0467 | 3 | 0 | 26 | 46.61 |
OCC(O)C(OC1=CSN=N1)C=C | C=CC(Oc1csnn1)C(O)CO | false | CCC(C)C(CC)CC1CCCC1 | c1csnn1 | 202.235 | 47.6146 | -0.1753 | 6 | 2 | 23 | 75.47 |
OC1C2NC2C(N(O)C=N)S1(=O)=O | N=CN(O)C1C2NC2C(O)S1(=O)=O | false | CCC(C)C1C2CC2C(C)C1(C)C | O=S1(=O)CC2NC2C1 | 207.211 | 41.8355 | -2.30203 | 6 | 4 | 22 | 123.63 |
NCCC1=C(Cl)C=CC2=C1N=NN2 | NCCc1c(Cl)ccc2[nH]nnc12 | false | CCCC1C(C)CCC2CCCC21 | c1ccc2[nH]nnc2c1 | 196.641 | 51.6571 | 1.1125 | 3 | 2 | 22 | 67.59 |
CCC1C(CN1S(N)(=O)=O)C(C)=O | CCC1C(C(C)=O)CN1S(N)(=O)=O | false | CCC1C(C(C)C)CC1C(C)(C)C | C1CNC1 | 206.267 | 48.0632 | -0.5107 | 3 | 1 | 27 | 80.47 |
COC12COC1C=CC1=C2SN=C1 | COC12COC1C=Cc1cnsc12 | false | CCC12CCC1CCC1CCCC12 | C1=CC2OCC2c2sncc21 | 195.243 | 49.575 | 1.4104 | 4 | 0 | 22 | 31.35 |
CC(=C)C1OC(=O)NNCS1(=O)=O | C=C(C)C1OC(=O)NNCS1(=O)=O | false | CC1CCCC(C)(C)C(C(C)C)C1 | O=C1NNCS(=O)(=O)CO1 | 206.223 | 45.1412 | -0.4947 | 5 | 2 | 23 | 84.5 |
CC=C1CC=CS(=O)(=O)NC1C#C | C#CC1NS(=O)(=O)C=CCC1=CC | false | CCC1CCCC(C)(C)CC1CC | C=C1CC=CS(=O)(=O)NC1 | 197.259 | 52.1905 | 0.7713 | 2 | 1 | 24 | 46.17 |
CC(C)C12CC(CC1C=C)S2(=O)=O | C=CC1CC2CC1(C(C)C)S2(=O)=O | false | CCC1CC2CC1(C(C)C)C2(C)C | O=S1(=O)C2CCC1C2 | 200.303 | 53.1978 | 1.7742 | 2 | 0 | 29 | 34.14 |
O=S1(=O)CC(C#N)C2C3CC(C3)C12 | N#CC1CS(=O)(=O)C2C3CC(C3)C12 | false | CCC1CC(C)(C)C2C3CC(C3)C12 | O=S1(=O)CCC2C3CC(C3)C21 | 197.259 | 46.3818 | 0.57918 | 3 | 0 | 24 | 57.93 |
ON=CCC(C(O)=O)C1=NSC=C1 | O=C(O)C(CC=NO)c1ccsn1 | false | CCCCC(C(C)C)C1CCCC1 | c1cnsc1 | 200.219 | 47.3863 | 1.1614 | 5 | 2 | 21 | 82.78 |
C1CC1C1=CC2=C(CON=CC2)S1 | C1=NOCc2sc(C3CC3)cc2C1 | false | C1CCC2CC(C3CC3)CC2CC1 | C1=NOCc2sc(C3CC3)cc2C1 | 193.271 | 53.279 | 2.684 | 3 | 0 | 24 | 21.59 |
CNC1CC(C1N1CC1)S(N)(=O)=O | CNC1CC(S(N)(=O)=O)C1N1CC1 | false | CCC1CC(C(C)(C)C)C1C1CC1 | C1CC(N2CC2)C1 | 205.283 | 49.7209 | -1.6806 | 4 | 2 | 28 | 75.2 |
CN1CC1C1=C(N)OC2=CSC=C12 | CN1CC1c1c(N)oc2cscc12 | false | CC1CC1C1C(C)CC2CCCC21 | c1oc2cscc2c1C1CN1 | 194.259 | 53.8744 | 2.063 | 4 | 1 | 23 | 42.17 |
CNN(C)C(=O)CC1=CC(Cl)=CO1 | CNN(C)C(=O)Cc1cc(Cl)co1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1ccoc1 | 202.641 | 49.2517 | 1.0683 | 3 | 1 | 24 | 45.48 |
CC=C1C(C)N(N(C)C)C(=S)N1C | CC=C1C(C)N(N(C)C)C(=S)N1C | true | CCC1C(C)C(C)C(C(C)C)C1C | C=C1CNC(=S)N1 | 199.323 | 59.106 | 1.2876 | 2 | 0 | 30 | 9.72 |
CON1C2CC2(NS1(=O)=O)C(C)=O | CON1C2CC2(C(C)=O)NS1(=O)=O | false | CCC1C2CC2(C(C)C)CC1(C)C | O=S1(=O)NC2CC2N1 | 206.223 | 42.7205 | -1.2021 | 4 | 1 | 23 | 75.71 |
C=CC1NN2C(=N)OS(=O)(=O)C2=C1 | C=CC1C=C2N(N1)C(=N)OS2(=O)=O | false | CCC1CC2C(C)CC(C)(C)C2C1 | N=C1OS(=O)(=O)C2=CCNN12 | 201.207 | 44.7742 | -0.50263 | 5 | 2 | 20 | 82.49 |
NN1CCC(=C)OS(=O)(=O)ON=C1 | C=C1CCN(N)C=NOS(=O)(=O)O1 | false | CC1CCCC(C)(C)CC(C)CC1 | C=C1CCNC=NOS(=O)(=O)O1 | 207.211 | 44.2322 | -0.6992 | 7 | 1 | 22 | 94.22 |
NC(=S)N1SC=C(C=CC#C)C1=N | C#CC=Cc1csn(C(N)=S)c1=N | false | CCCCC1CCC(C(C)C)C1C | N=c1ccs[nH]1 | 209.299 | 58.2141 | 0.76717 | 4 | 2 | 20 | 54.8 |
CN1CS(=O)(=O)C1C1CCC1(C)C | CN1CS(=O)(=O)C1C1CCC1(C)C | true | CC1CC(C)(C)C1C1CCC1(C)C | O=S1(=O)CNC1C1CCC1 | 203.307 | 51.8428 | 1.0664 | 3 | 0 | 30 | 37.38 |
ON1SN=C2C3=CCCCC3N=C12 | ON1SN=C2C3=CCCCC3N=C21 | false | CC1CCC2C1CC1CCCCC12 | C1=C2C3=NSNC3=NC2CCC1 | 195.247 | 51.8085 | 1.5864 | 5 | 1 | 22 | 48.19 |
CC1=CC(CC#N)CNNS1(=O)=O | CC1=CC(CC#N)CNNS1(=O)=O | true | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)C=CCCNN1 | 201.251 | 47.5352 | -0.14232 | 4 | 2 | 24 | 81.99 |
CCC1OCC2=C1C(C=C)=C(C)S2 | C=Cc1c(C)sc2c1C(CC)OC2 | false | CCC1CCC2CC(C)C(CC)C12 | c1cc2c(s1)COC2 | 194.299 | 56.968 | 3.68082 | 2 | 0 | 27 | 9.23 |
CC1=NCCC(=C)N(O)C(=S)N1N | C=C1CCN=C(C)N(N)C(=S)N1O | false | CC1CCCC(C)C(C)C(C)C1C | C=C1CCN=CNC(=S)N1 | 200.267 | 53.9829 | 0.474 | 4 | 2 | 25 | 65.09 |
CN1N=CS(=O)(=O)CCOCC1=O | CN1N=CS(=O)(=O)CCOCC1=O | true | CC1CCCCC(C)(C)CCC1C | O=C1COCCS(=O)(=O)C=NN1 | 206.223 | 45.8678 | -1.1669 | 5 | 0 | 23 | 76.04 |
CCC1(CON=C1C)S(=O)(=O)NN | CCC1(S(=O)(=O)NN)CON=C1C | false | CCC(C)(C)C1(CC)CCCC1C | C1=NOCC1 | 207.255 | 48.3259 | -0.6656 | 5 | 2 | 26 | 93.78 |
O=C1CC2COC2C1C1=CSC=N1 | O=C1CC2COC2C1c1cscn1 | false | CC1CC2CCC2C1C1CCCC1 | O=C1CC2COC2C1c1cscn1 | 195.243 | 47.709 | 1.2145 | 4 | 0 | 22 | 39.19 |
C=C1CC=NOC(=O)C2=C1SN=N2 | C=C1CC=NOC(=O)c2nnsc21 | false | CC1CCCCC(C)C2CCCC12 | C=C1CC=NOC(=O)c2nnsc21 | 195.203 | 47.4675 | 1.0976 | 6 | 0 | 18 | 64.44 |
NC1COC1C1=CC2=CSN=C2O1 | NC1COC1c1cc2csnc2o1 | false | CC1CCC1C1CC2CCCC2C1 | c1snc2oc(C3CCO3)cc12 | 196.231 | 48.5544 | 1.2879 | 5 | 1 | 21 | 61.28 |
COC1=C2CC(O)C(=C)CC2=NS1 | C=C1Cc2nsc(OC)c2CC1O | false | CCC1CCC2CC(C)C(C)CC12 | C=C1CCc2csnc2C1 | 197.259 | 51.2208 | 1.1674 | 4 | 1 | 24 | 42.35 |
NS(=O)(=O)C(=O)N(CC=O)C1CC1 | NS(=O)(=O)C(=O)N(CC=O)C1CC1 | true | CCCC(C1CC1)C(C)C(C)(C)C | C1CC1 | 206.223 | 44.2952 | -0.9418 | 4 | 1 | 23 | 97.54 |
CCC1C2NCS(=O)(=O)C(=C)C12O | C=C1C2(O)C(CC)C2NCS1(=O)=O | false | CCC1C2CCC(C)(C)C(C)C12C | C=C1C2CC2NCS1(=O)=O | 203.263 | 48.5813 | -0.3849 | 4 | 2 | 26 | 66.4 |
CC(CO)CNC1=CC=C(S1)C#N | CC(CO)CNc1ccc(C#N)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 196.275 | 53.7735 | 1.66008 | 4 | 2 | 25 | 56.05 |
O=C(CC1=NSC=N1)N1CCC=C1 | O=C(Cc1ncsn1)N1C=CCC1 | false | CC(CC1CCCC1)C1CCCC1 | O=C(Cc1ncsn1)N1C=CCC1 | 195.247 | 49.083 | 0.8266 | 4 | 0 | 22 | 46.09 |
CN1OC2C(O)CC(C1=N)S2(=O)=O | CN1OC2C(O)CC(C1=N)S2(=O)=O | true | CC1CC2C(C)CC(C1C)C2(C)C | N=C1NOC2CCC1S2(=O)=O | 206.223 | 43.6943 | -1.28523 | 5 | 2 | 23 | 90.69 |
CCC=NN=C(CC)C1=NSC=N1 | CCC=NN=C(CC)c1ncsn1 | false | CCCCCC(CC)C1CCCC1 | c1ncsn1 | 196.279 | 55.52 | 2.133 | 5 | 0 | 25 | 50.5 |
CC(N=CN)S(=O)(=O)NN=CC#C | C#CC=NNS(=O)(=O)C(C)N=CN | false | CCCCCC(C)(C)C(C)CCC | 202.239 | 51.5219 | -1.1422 | 4 | 2 | 23 | 96.91 | |
NN=CC#CCC1(O)COS1(=O)=O | NN=CC#CCC1(O)COS1(=O)=O | true | CCCCCCC1(C)CCC1(C)C | O=S1(=O)CCO1 | 204.207 | 44.894 | -1.627 | 6 | 2 | 21 | 101.98 |
CC1CC(O)C(C)CNS(=O)(=O)C1 | CC1CC(O)C(C)CNS(=O)(=O)C1 | true | CC1CC(C)C(C)CCC(C)(C)C1 | O=S1(=O)CCCCCCN1 | 207.295 | 50.7413 | -0.0574 | 3 | 2 | 30 | 66.4 |
CNC(=NC)C(O)(C=C)S(O)(=O)=O | C=CC(O)(C(=NC)NC)S(=O)(=O)O | false | CCC(CC)C(C)(CC)C(C)(C)C | 208.239 | 49.1141 | -1.0035 | 4 | 3 | 25 | 98.99 | |
O=S1(=O)CC2NC2C2=CCNC2C1 | O=S1(=O)CC2NCC=C2C2NC2C1 | false | CC1(C)CC2CCCC2C2CC2C1 | O=S1(=O)CC2NCC=C2C2NC2C1 | 200.263 | 49.2392 | -1.3466 | 4 | 2 | 25 | 68.11 |
COC1=CC(Cl)=C(O1)C1=CNN=C1 | COc1cc(Cl)c(-c2cn[nH]c2)o1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1coc(-c2cn[nH]c2)c1 | 198.609 | 47.8517 | 2.3317 | 3 | 1 | 20 | 51.05 |
NC1=C(SC=C1C=O)C(O)CC#C | C#CCC(O)c1scc(C=O)c1N | false | CCCC(C)C1CCC(CC)C1C | c1ccsc1 | 195.243 | 52.5287 | 1.1995 | 4 | 2 | 22 | 63.32 |
COC(CO)S(=O)(=O)C#CCC=O | COC(CO)S(=O)(=O)C#CCC=O | true | CCCCCC(C)(C)C(CC)CC | 206.219 | 45.2596 | -1.0841 | 5 | 1 | 23 | 80.67 | |
NC1(CON2C(CNC2=S)C1)C#C | C#CC1(N)CON2C(=S)NCC2C1 | false | CCC1(C)CCC2C(C)CCC2C1 | S=C1NCC2CCCON12 | 197.263 | 52.5481 | -0.7889 | 3 | 2 | 24 | 50.52 |
CC1=CN=C(S1)N1NC(=O)C(Cl)=C1 | Cc1cnc(-n2cc(Cl)c(=O)[nH]2)s1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=c1ccn(-c2nccs2)[nH]1 | 215.665 | 51.8087 | 1.58392 | 4 | 1 | 19 | 50.68 |
OC1CC2C3NCCC1S(=O)(=O)C23 | O=S1(=O)C2CCNC3C(CC2O)C31 | false | CC1CC2C3CCCC1C(C)(C)C32 | O=S1(=O)C2CCNC3C(CC2)C31 | 203.263 | 47.0173 | -1.1053 | 4 | 2 | 26 | 66.4 |
NC1(CNS(=O)(=O)C#C)C(O)C1O | C#CS(=O)(=O)NCC1(N)C(O)C1O | false | CCC(C)(C)CCC1(C)C(C)C1C | C1CC1 | 206.223 | 44.6875 | -3.0706 | 5 | 4 | 23 | 112.65 |
CC1CC2(CO2)C2C1COS2(=O)=O | CC1CC2(CO2)C2C1COS2(=O)=O | true | CC1CC2(CC2)C2C1CCC2(C)C | O=S1(=O)OCC2CCC3(CO3)C21 | 204.247 | 44.6138 | 0.14 | 4 | 0 | 25 | 55.9 |
CC1CN1C(=S)N(O)C=NCC=C | C=CCN=CN(O)C(=S)N1CC1C | false | CCCCCC(C)C(C)C1CC1C | C1CN1 | 199.279 | 55.9475 | 0.8809 | 3 | 1 | 26 | 38.84 |
CN1C=CC2=C1C=C(S2)C(=C)C=C | C=CC(=C)c1cc2c(ccn2C)s1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 189.283 | 60.027 | 3.439 | 2 | 0 | 24 | 4.93 |
CNN1CC(O)CC(NC1=S)C=C | C=CC1CC(O)CN(NC)C(=S)N1 | false | CCC1CC(C)CC(CC)C(C)C1 | S=C1NCCCCN1 | 201.295 | 56.1082 | -0.3835 | 3 | 3 | 28 | 47.53 |
CC#CC1CNS(=O)(=O)C1C(C)C | CC#CC1CNS(=O)(=O)C1C(C)C | true | CCCC1CCC(C)(C)C1C(C)C | O=S1(=O)CCCN1 | 201.291 | 52.4885 | 0.5835 | 2 | 1 | 28 | 46.17 |
CC1NC(=O)C2=C(SC(C)=C2)C=C1 | Cc1cc2c(s1)C=CC(C)NC2=O | false | CC1CCC2CC(C)CC2C(C)C1 | O=C1NCC=Cc2sccc21 | 193.271 | 55.0182 | 2.20162 | 2 | 1 | 24 | 29.1 |
CC1NC1C1=CCNC2=C1C=CS2 | CC1NC1C1=CCNc2sccc21 | false | CC1CC1C1CCCC2CCCC21 | C1=C(C2CN2)c2ccsc2NC1 | 192.287 | 57.1714 | 1.9173 | 3 | 2 | 25 | 33.97 |
CN=C1N(O)SC(C(N)C=C)=C1C | C=CC(N)c1sn(O)c(=NC)c1C | false | CCC(C)C1CC(C)C(CC)C1C | N=c1ccs[nH]1 | 199.279 | 52.8429 | 0.81162 | 5 | 2 | 26 | 63.54 |
O=C(CNC1=CSN=C1)C1CCN1 | O=C(CNc1cnsc1)C1CCN1 | false | CC(CCC1CCCC1)C1CCC1 | O=C(CNc1cnsc1)C1CCN1 | 197.263 | 52.0184 | 0.486 | 5 | 2 | 24 | 54.02 |
CNC12CS(=O)(=O)C1N(C)CC2=O | CNC12CS(=O)(=O)C1N(C)CC2=O | true | CCC12CC(C)(C)C1C(C)CC2C | O=C1CNC2C1CS2(=O)=O | 204.251 | 47.0025 | -1.7864 | 5 | 1 | 25 | 66.48 |
CC12NC3=C(C1OC=C2)C(O)=CS3 | CC12C=COC1c1c(O)csc1N2 | false | CC1CCC2CC3(C)CCCC3C12 | C1=CC2Nc3sccc3C2O1 | 195.243 | 50.9775 | 2.2229 | 4 | 2 | 22 | 41.49 |
CCCOC1C2CN2C2=C1N=CS2 | CCCOC1c2ncsc2N2CC12 | false | CCCCC1C2CCCC2C2CC12 | c1nc2c(s1)N1CC1C2 | 196.275 | 52.232 | 1.813 | 4 | 0 | 25 | 25.13 |
NN=C(C1CC1)C1=C(CO)N=NS1 | NN=C(c1snnc1CO)C1CC1 | false | CCC1CCCC1C(CC)C1CC1 | N=C(c1cnns1)C1CC1 | 198.251 | 49.2802 | 0.1032 | 6 | 2 | 23 | 84.39 |
CC1(O)CC=CC2=C1C(Cl)=C(N)S2 | CC1(O)CC=Cc2sc(N)c(Cl)c21 | false | CC1CC2CCCC(C)(C)C2C1C | C1=Cc2sccc2CC1 | 215.705 | 56.9632 | 2.6081 | 3 | 2 | 23 | 46.25 |
CC1C(N)CC2N(C)C(=S)NC=C12 | CC1C2=CNC(=S)N(C)C2CC1N | false | CC1CC2C(C)C(C)CCC2C1C | S=C1NC=C2CCCC2N1 | 197.307 | 57.1241 | 0.4259 | 2 | 2 | 28 | 41.29 |
CCC(=CC)C1=CC=C(CNC)S1 | CC=C(CC)c1ccc(CNC)s1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 195.331 | 61.0247 | 3.2808 | 2 | 1 | 30 | 12.03 |
CNC(=S)NC(CO)CC#CC=C | C=CC#CCC(CO)NC(=S)NC | false | CCCCCC(CC)CC(C)CC | 198.291 | 58.2572 | 0.0207 | 2 | 3 | 27 | 44.29 | |
CC1CC2(CCN2)S(=O)(=O)N1C=N | CC1CC2(CCN2)S(=O)(=O)N1C=N | true | CCC1C(C)CC2(CCC2)C1(C)C | O=S1(=O)NCCC12CCN2 | 203.267 | 48.9722 | -0.29293 | 4 | 2 | 26 | 73.26 |
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