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(O)C=CNS(=O)(=O)C(=C)C#N | C=C(C#N)S(=O)(=O)NC=CC(C)O | false | CCC(C)C(C)(C)CCCC(C)C | 202.235 | 47.6293 | -0.16242 | 4 | 2 | 23 | 90.19 | |
CS(=O)(=O)NC1=C(C#C)C2NC2C1 | C#CC1=C(NS(C)(=O)=O)CC2NC12 | false | CCC1C(CC(C)(C)C)CC2CC21 | C1=CC2NC2C1 | 198.247 | 49.1672 | -0.833 | 3 | 2 | 23 | 68.11 |
CCC(O)C1=C2C=CN(N)C2=NS1 | CCC(O)c1snc2c1ccn2N | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2csnc2[nH]1 | 197.263 | 53.0112 | 1.255 | 5 | 2 | 24 | 64.07 |
CCC1(O)CNCC(C1)S(O)(=O)=O | CCC1(O)CNCC(S(=O)(=O)O)C1 | false | CCC1(C)CCCC(C(C)(C)C)C1 | C1CCNCC1 | 209.267 | 48.0641 | -0.6228 | 4 | 3 | 28 | 86.63 |
NC(=S)N1C(C2CO2)C1(C=C)C#N | C=CC1(C#N)C(C2CO2)N1C(N)=S | false | CCC1(CC)C(C(C)C)C1C1CC1 | C1NC1C1CO1 | 195.247 | 50.6934 | -0.23862 | 3 | 1 | 22 | 65.35 |
CC(=C)CCC12CC1NNS2(=O)=O | C=C(C)CCC12CC1NNS2(=O)=O | false | CC(C)CCC12CC1CCC2(C)C | O=S1(=O)NNC2CC21 | 202.279 | 50.3752 | 0.2914 | 3 | 2 | 27 | 58.2 |
CCC1=CN2SN=C(NO)C2=NC1 | CCC1=CN2SN=C(NO)C2=NC1 | true | CCC1CCC2C(CC)CCC2C1 | C1=CN2SN=CC2=NC1 | 198.251 | 52.4632 | 0.9485 | 6 | 2 | 23 | 60.22 |
ON=C1OC=C(Cl)C2=C1C=CCC2 | ON=c1occ(Cl)c2c1C=CCC2 | false | CCC1CCC(C)C2CCCCC12 | N=c1occc2c1C=CCC2 | 197.621 | 48.4225 | 2.1823 | 3 | 1 | 21 | 45.73 |
CNC12CC1CN(C)C2S(N)(=O)=O | CNC12CC1CN(C)C2S(N)(=O)=O | true | CCC12CC1CC(C)C2C(C)(C)C | C1NCC2CC12 | 205.283 | 49.4229 | -1.4755 | 4 | 2 | 28 | 75.43 |
C=CCC1=NSC(OC=CC#C)=N1 | C#CC=COc1nc(CC=C)ns1 | false | CCCCCC1CCC(CCC)C1 | c1ncsn1 | 192.243 | 52.411 | 1.7923 | 4 | 0 | 21 | 35.01 |
CNN=CC1C(C)NS(=O)(=O)C1C | CNN=CC1C(C)NS(=O)(=O)C1C | true | CCCCC1C(C)CC(C)(C)C1C | O=S1(=O)CCCN1 | 205.283 | 52.0212 | -0.4822 | 4 | 2 | 28 | 70.56 |
CCNC1(CCO)C=NOS1(=O)=O | CCNC1(CCO)C=NOS1(=O)=O | true | CCCC1(CCC)CCCC1(C)C | O=S1(=O)CC=NO1 | 208.239 | 46.6073 | -0.9796 | 6 | 2 | 25 | 87.99 |
CC1CCC#CC2=CC(O1)=C(O)S2 | CC1CCC#Cc2cc(c(O)s2)O1 | false | CC1CCCCC2CC(C)C(C1)C2 | C1#Cc2cc(cs2)OCCC1 | 194.255 | 52.1858 | 2.3663 | 3 | 1 | 23 | 29.46 |
CC(CO)N=C(C)N(N=C)C(N)=S | C=NN(C(N)=S)C(C)=NC(C)CO | false | CCC(C)CC(C)C(CC)C(C)C | 202.283 | 57.8302 | -0.0532 | 4 | 2 | 27 | 74.21 | |
O=C1NCS(=O)(=O)OCC1=CC#C | C#CC=C1COS(=O)(=O)CNC1=O | false | CCCC1CCC(C)(C)CCC1C | C=C1COS(=O)(=O)CNC1=O | 201.203 | 44.7975 | -1.0203 | 4 | 1 | 20 | 72.47 |
OC(C=O)=CC1=C(CC#N)SC=C1 | N#CCc1sccc1C=C(O)C=O | false | CCCC1CCCC1CC(C)CC | c1ccsc1 | 193.227 | 50.3058 | 1.91198 | 4 | 1 | 20 | 61.09 |
CCC1=C(N=CS1)C1(N)CCC=C1 | CCc1scnc1C1(N)C=CCC1 | false | CCC1CCCC1C1(C)CCCC1 | C1=CC(c2cscn2)CC1 | 194.303 | 55.7314 | 2.2095 | 3 | 1 | 27 | 38.91 |
OC1(CC(=C)C2=CSC(=O)O2)CC1 | C=C(CC1(O)CC1)c1csc(=O)o1 | false | CC1CCC(C(C)CC2(C)CC2)C1 | C=C(CC1CC1)c1csc(=O)o1 | 198.243 | 50.6898 | 1.6295 | 4 | 1 | 23 | 50.44 |
CCN=CN(OC)C(=S)NCCN | CCN=CN(OC)C(=S)NCCN | true | CCCCC(C)C(CC)CCCC | 204.299 | 57.5361 | -0.2688 | 4 | 2 | 29 | 62.88 | |
CC#CCNCS(=O)(=O)OC(C)=C | C=C(C)OS(=O)(=O)CNCC#CC | false | CCCCCCC(C)(C)CC(C)C | 203.263 | 51.1385 | 0.4368 | 4 | 1 | 26 | 55.4 | |
CCC1(CC1)C(=C)C1=CSC(=O)N1 | C=C(c1csc(=O)[nH]1)C1(CC)CC1 | false | CCC1(C(C)C2CCC(C)C2)CC1 | C=C(c1csc(=O)[nH]1)C1CC1 | 195.287 | 55.9317 | 2.6398 | 2 | 1 | 26 | 32.86 |
CN(N)S(=O)(=O)N=CN(C)C1CC1 | CN(C=NS(=O)(=O)N(C)N)C1CC1 | false | CC(CCC(C)(C)C(C)C)C1CC1 | C1CC1 | 206.271 | 50.1472 | -0.8408 | 3 | 1 | 27 | 79 |
NC1=C(SC=N1)C1OC=C(CO)O1 | Nc1ncsc1C1OC=C(CO)O1 | false | CCC1CCC(C2CCCC2C)C1 | C1=COC(c2cncs2)O1 | 200.219 | 46.6062 | 0.6044 | 6 | 2 | 21 | 77.6 |
CC1CC2=C(SC=C2O)C(O1)C#N | CC1Cc2c(O)csc2C(C#N)O1 | false | CCC1CC(C)CC2C(C)CCC12 | c1cc2c(s1)COCC2 | 195.243 | 48.5888 | 1.97958 | 4 | 1 | 22 | 53.25 |
CC1C23CON=CC12CNC(=S)N3 | CC1C23C=NOCC12NC(=S)NC3 | false | CC1CCC23CCCCC2(C1)C3C | S=C1NCC23C=NOCC2(C3)N1 | 197.263 | 52.5084 | -0.145 | 3 | 2 | 24 | 45.65 |
CS(=O)(=O)OCC#CC(=C)OC=O | C=C(C#CCOS(C)(=O)=O)OC=O | false | CCCC(C)CCCCC(C)(C)C | 204.203 | 44.8608 | -0.3473 | 5 | 0 | 21 | 69.67 | |
CNCC1(N)CNC(=S)NC2CC12 | CNCC1(N)CNC(=S)NC2CC21 | false | CCCC1(C)CCC(C)CC2CC21 | S=C1NCCC2CC2N1 | 200.311 | 56.4765 | -1.2305 | 3 | 4 | 29 | 62.11 |
CC1CN=CN2C1CC1=C2N=NS1 | CC1CN=CN2c3nnsc3CC12 | false | CC1CCCC2C1CC1CCCC12 | C1=NCCC2Cc3snnc3N12 | 194.263 | 52.403 | 0.9472 | 5 | 0 | 23 | 41.38 |
CCC(COC)NC(=S)NCC=C | C=CCNC(=S)NC(CC)COC | false | CCCCC(C)CC(CC)CCC | 202.323 | 59.8884 | 1.0615 | 2 | 2 | 31 | 33.29 | |
CC(O)C1=CC(C)S(=O)(=O)C1C#N | CC(O)C1=CC(C)S(=O)(=O)C1C#N | true | CCC1C(C(C)C)CC(C)C1(C)C | O=S1(=O)CC=CC1 | 201.247 | 47.5466 | 0.00268 | 4 | 1 | 24 | 78.16 |
O=C(OC1=C2C=NSC2=NS1)C#C | C#CC(=O)Oc1snc2sncc12 | false | CCC(C)CC1CCC2CCCC21 | c1nsc2nscc12 | 210.239 | 49.76 | 1.2914 | 6 | 0 | 15 | 52.08 |
NCC(=O)N1C=CC2(CO2)S1(=O)=O | NCC(=O)N1C=CC2(CO2)S1(=O)=O | true | CCC(C)C1CCC2(CC2)C1(C)C | O=S1(=O)NC=CC12CO2 | 204.207 | 42.6432 | -1.6427 | 5 | 1 | 21 | 93 |
CCC(=O)C1NC(=S)N(C=O)N=C1 | CCC(=O)C1C=NN(C=O)C(=S)N1 | false | CCC(C)C1CCC(CC)C(C)C1 | S=C1NCC=NN1 | 199.235 | 51.2147 | -0.3336 | 4 | 1 | 22 | 61.77 |
CC#CCCC1CC2=NSC(=N)N12 | CC#CCCC1Cc2nsc(=N)n21 | false | CCCCCC1CC2CCC(C)C12 | N=c1snc2n1CC2 | 193.275 | 51.3837 | 1.32477 | 4 | 1 | 24 | 41.67 |
CC1=NN2CC3(CON=C3)N=C2S1 | CC1=NN2CC3(C=NOC3)N=C2S1 | false | CC1CC2CC3(CCCC3)CC2C1 | C1=NOCC12CN1N=CSC1=N2 | 196.235 | 52.016 | 0.493 | 6 | 0 | 21 | 49.55 |
CC1C(NC(=S)NC=N)C1(O)C#C | C#CC1(O)C(C)C1NC(=S)NC=N | false | CCCC(C)CC1C(C)C1(C)CC | C1CC1 | 197.263 | 54.3879 | -0.55983 | 3 | 4 | 24 | 68.14 |
COCC1(CN)NC2=C(N)SC=C12 | COCC1(CN)Nc2c1csc2N | false | CCCC1(CC)CC2C(C)CCC21 | c1scc2c1CN2 | 199.279 | 54.9625 | 0.5562 | 5 | 3 | 26 | 73.3 |
OC1C=CC2=C(C=C(S2)C=O)C1O | O=Cc1cc2c(s1)C=CC(O)C2O | false | CCC1CC2CCC(C)C(C)C2C1 | C1=Cc2sccc2CC1 | 196.227 | 49.7071 | 0.9817 | 4 | 2 | 21 | 57.53 |
OCCC1=CSC2=C1C=COC2=O | O=c1occc2c(CCO)csc12 | false | CCCC1CCC2C(C)CCCC12 | O=c1occc2ccsc12 | 196.227 | 51.1508 | 1.3893 | 4 | 1 | 21 | 50.44 |
CN(C(N)=S)C1=CCC2OC=CC12 | CN(C(N)=S)C1=CCC2OC=CC12 | true | CC(C)C(C)C1CCC2CCCC21 | C1=CC2C=COC2C1 | 196.275 | 54.7514 | 0.9781 | 2 | 1 | 25 | 38.49 |
NC1=NNC(=C1Cl)C1=CCNC=C1 | Nc1n[nH]c(C2=CCNC=C2)c1Cl | false | CC1CCC(C2CCCCC2)C1C | C1=CC(c2ccn[nH]2)=CCN1 | 196.641 | 53.1298 | 1.1456 | 3 | 3 | 22 | 66.73 |
COS(=O)(=O)C(=CC)C=CC#CC | CC#CC=CC(=CC)S(=O)(=O)OC | false | CCCCCC(CC)C(C)(C)CC | 200.259 | 52.2758 | 1.4459 | 3 | 0 | 25 | 43.37 | |
O=S1(=O)CC2(CCCN2)COC=C1 | O=S1(=O)C=COCC2(CCCN2)C1 | false | CC1(C)CCCCC2(CCCC2)C1 | O=S1(=O)C=COCC2(CCCN2)C1 | 203.263 | 48.8465 | 0.0248 | 4 | 1 | 26 | 55.4 |
NC1CC=CC2=C1NS(=O)(=O)C2O | NC1CC=CC2=C1NS(=O)(=O)C2O | true | CC1CCCC2C1CC(C)(C)C2C | O=S1(=O)CC2=C(CCC=C2)N1 | 202.235 | 46.8207 | -1.2209 | 4 | 3 | 23 | 92.42 |
C=CC1CCC2=C3SC=NC3=NN12 | C=CC1CCc2c3scnc3nn21 | false | CCC1CCC2C3CCCC3CC12 | c1nc2nn3c(c2s1)CCC3 | 191.259 | 52.96 | 2.1661 | 4 | 0 | 22 | 30.71 |
C=C1NS(=O)(=O)C2(CC12)OCC=O | C=C1NS(=O)(=O)C2(OCC=O)CC12 | false | CCCCC12CC1C(C)CC2(C)C | C=C1NS(=O)(=O)C2CC12 | 203.219 | 44.0495 | -0.6352 | 4 | 1 | 22 | 72.47 |
CN1CC(C2CCO2)C2=C1C=CS2 | CN1CC(C2CCO2)c2sccc21 | false | CC1CC(C2CCC2)C2CCCC12 | c1cc2c(s1)C(C1CCO1)CN2 | 195.287 | 54.687 | 2.0704 | 3 | 0 | 26 | 12.47 |
CNC1=NCC=CC2=CC(N1)=CS2 | CNC1=NCC=Cc2cc(cs2)N1 | false | CCC1CCCCC2CCC(C1)C2 | C1=Cc2cc(cs2)NC=NC1 | 193.275 | 58.3374 | 1.7622 | 4 | 2 | 24 | 36.42 |
CC(=O)C1=CC=C2N(O)SC(=O)N12 | CC(=O)c1ccc2n(O)sc(=O)n12 | false | CC(C)C1CCC2C(C)CC(C)C12 | O=c1s[nH]c2cccn12 | 198.203 | 46.723 | 0.6024 | 6 | 1 | 19 | 63.71 |
CC(=O)NCC=NN=CS(C)(=O)=O | CC(=O)NCC=NN=CS(C)(=O)=O | true | CC(C)CCCCCCC(C)(C)C | 205.239 | 50.5115 | -0.8188 | 5 | 1 | 24 | 87.96 | |
NN1C2=C(C(Cl)=CO2)C(=C)NC1=N | C=C1NC(=N)N(N)c2occ(Cl)c21 | false | CC1CC(C)C2C(C)CCC2C1C | C=C1NC(=N)Nc2occc21 | 198.613 | 50.2808 | 1.12177 | 3 | 3 | 20 | 78.28 |
CC1CCNCC2=CN(N1)C(=O)S2 | CC1CCNCc2cn(c(=O)s2)N1 | false | CC1CCCCC2CC(C)C(C1)C2 | O=c1sc2cn1NCCCNC2 | 199.279 | 53.7254 | 0.3351 | 5 | 2 | 26 | 46.06 |
CC(=O)CN=C(C)NC(=S)N1CC1 | CC(=O)CN=C(C)NC(=S)N1CC1 | true | CC(C)CCC(C)CC(C)C1CC1 | C1CN1 | 199.279 | 55.9637 | 0.1839 | 3 | 1 | 26 | 44.47 |
O=COC=NOCCC1=CC=CS1 | O=COC=NOCCc1cccs1 | false | CCCCCCCCC1CCCC1 | c1ccsc1 | 199.231 | 49.616 | 1.4235 | 5 | 0 | 22 | 47.89 |
C=C1ON2SC(=O)C=C2C2COC12 | C=C1On2sc(=O)cc2C2COC12 | false | CC1CC2CC(C)C3CCC3C2C1 | C=C1On2sc(=O)cc2C2COC12 | 197.215 | 46.78 | 0.3481 | 5 | 0 | 20 | 40.46 |
CC(=COC=C)N=CNS(C)(=O)=O | C=COC=C(C)N=CNS(C)(=O)=O | false | CCCCC(C)CCCC(C)(C)C | 204.251 | 51.5105 | 0.5853 | 4 | 1 | 25 | 67.76 | |
CC(C)(NC1=CSN=N1)C(=C)C#C | C#CC(=C)C(C)(C)Nc1csnn1 | false | CCC(C)C(C)(C)CC1CCCC1 | c1csnn1 | 193.275 | 55.5837 | 1.918 | 4 | 1 | 24 | 37.81 |
CNC1C(C)=NNC=C1S(N)(=O)=O | CNC1C(S(N)(=O)=O)=CNN=C1C | false | CCC1C(C)CCCC1C(C)(C)C | C1=CNN=CC1 | 204.255 | 50.2826 | -1.3166 | 5 | 3 | 25 | 96.58 |
NC1C2CC2CCCC2=CC1=CS2 | NC1c2csc(c2)CCCC2CC21 | false | CC1C2CCC(CCCC3CC31)C2 | c1sc2cc1CC1CC1CCC2 | 193.315 | 55.7824 | 2.7203 | 2 | 1 | 28 | 26.02 |
CN1CC2OCC(NC1=S)C2C=O | CN1CC2OCC(NC1=S)C2C=O | true | CCC1C2CCC1CC(C)C(C)C2 | S=C1NCC2CC(CO2)N1 | 200.263 | 51.4457 | -0.6112 | 3 | 1 | 25 | 41.57 |
CC1=C(O)SC(=N1)C1=NCCCN1 | Cc1nc(C2=NCCCN2)sc1O | false | CC1CC(C2CCCCC2)CC1C | c1csc(C2=NCCCN2)n1 | 197.263 | 52.5395 | 0.89702 | 5 | 2 | 24 | 57.51 |
O=CC1CC=CCNC2=CSC1=N2 | O=CC1CC=CCNc2csc1n2 | false | CCC1CCCCCC2CCC1C2 | C1=CCNc2csc(n2)CC1 | 194.259 | 53.1657 | 1.7974 | 4 | 1 | 23 | 41.99 |
CC(O)CCCOC1=CC(Cl)=CS1 | CC(O)CCCOc1cc(Cl)cs1 | false | CC(C)CCCCC1CCC(C)C1 | c1ccsc1 | 220.721 | 55.7388 | 2.9413 | 3 | 1 | 26 | 29.46 |
NC1=CN=CC2=C1SC(=C2)C1CC1 | Nc1cncc2cc(C3CC3)sc12 | false | CC1CCCC2CC(C3CC3)CC12 | c1cc2sc(C3CC3)cc2cn1 | 190.271 | 56.0074 | 2.7559 | 3 | 1 | 23 | 38.91 |
C1OC2=COCC3=CSC(=C3)C1C2 | C1=C2CC(CO2)c2cc(cs2)CO1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=C2CC(CO2)c2cc(cs2)CO1 | 194.255 | 50.501 | 2.6236 | 3 | 0 | 23 | 18.46 |
ClC1=CN=C2NCC(C#C)C2=C1Cl | C#CC1CNc2ncc(Cl)c(Cl)c21 | false | CCC1CCC2CCC(C)C(C)C12 | c1cnc2c(c1)CCN2 | 213.067 | 54.3207 | 2.5307 | 2 | 1 | 19 | 24.92 |
C#CC12CC(C=C1)N1SC=NC1=N2 | C#CC12C=CC(C1)N1SC=NC1=N2 | false | CCC12CCC(C1)C1CCCC1C2 | C1=CC2CC1N=C1N=CSN12 | 189.243 | 54.466 | 1.0486 | 4 | 0 | 20 | 27.96 |
CC(NS(=O)(=O)C1(CO1)C=O)C=C | C=CC(C)NS(=O)(=O)C1(C=O)CO1 | false | CCC(C)CC(C)(C)C1(CC)CC1 | C1CO1 | 205.235 | 46.4615 | -0.5943 | 4 | 1 | 24 | 75.77 |
CN1CC2N(C2(C)C2CC2)S1(=O)=O | CN1CC2N(C2(C)C2CC2)S1(=O)=O | true | CC1CC2C(C1(C)C)C2(C)C1CC1 | O=S1(=O)NCC2C(C3CC3)N21 | 202.279 | 48.3058 | 0.0295 | 2 | 0 | 27 | 40.39 |
NC(=S)N1OCC2CNCC2N=C1 | NC(=S)N1C=NC2CNCC2CO1 | false | CC(C)C1CCC2CCCC2CC1 | C1=NC2CNCC2CON1 | 200.267 | 53.2161 | -0.9065 | 4 | 2 | 25 | 62.88 |
CCC12OC3C(CO1)NC3S2(=O)=O | CCC12OCC3NC(C3O1)S2(=O)=O | false | CCC12CCC3CC(C3C1)C2(C)C | O=S1(=O)C2OCC3NC1C3O2 | 205.235 | 43.4785 | -0.8081 | 5 | 1 | 24 | 64.63 |
OC1C2C3NC1C1(COS1(=O)=O)C23 | O=S1(=O)OCC12C1NC3C(C1O)C32 | false | CC1C2C3CC1C1(CCC1(C)C)C32 | O=S1(=O)OCC12C1CC3C(N1)C32 | 203.219 | 41.3013 | -1.9539 | 5 | 2 | 22 | 75.63 |
OC1C=CC(C2CNS2(=O)=O)C1O | O=S1(=O)NCC1C1C=CC(O)C1O | false | CC1CCC(C2CCC2(C)C)C1C | O=S1(=O)NCC1C1C=CCC1 | 205.235 | 45.3541 | -1.8042 | 4 | 3 | 24 | 86.63 |
CCC1(CN1)C1C2C=CS(=O)(=O)N12 | CCC1(C2C3C=CS(=O)(=O)N32)CN1 | false | CCC1(C2C3CCC(C)(C)C32)CC1 | O=S1(=O)C=CC2C(C3CN3)N21 | 200.263 | 48.4995 | -0.3517 | 3 | 1 | 25 | 59.09 |
COC(=CS(=O)(=O)OCC#C)C#N | C#CCOS(=O)(=O)C=C(C#N)OC | false | CCCCC(C)(C)CC(CC)CC | 201.203 | 44.4098 | -0.02262 | 5 | 0 | 20 | 76.39 | |
N=C1SNC2=C1OCC2OCC#C | C#CCOC1COc2c1[nH]sc2=N | false | CCCCC1CCC2C(C)CCC12 | N=c1s[nH]c2c1OCC2 | 196.231 | 47.5454 | 0.63897 | 4 | 2 | 21 | 58.1 |
CN1C(=N)CC2C(O)C2OS1(=O)=O | CN1C(=N)CC2C(O)C2OS1(=O)=O | true | CC1CC2C(C)C2CC(C)(C)C1C | N=C1CC2CC2OS(=O)(=O)N1 | 206.223 | 43.3963 | -1.08013 | 5 | 2 | 23 | 90.69 |
CN(C)CCN1N=CC2=CSC=C12 | CN(C)CCn1ncc2cscc21 | false | CC(C)CCC1CCC2CCCC21 | c1n[nH]c2cscc12 | 195.291 | 56.164 | 1.6594 | 4 | 0 | 26 | 21.06 |
CC1OC1C=CN(NC(N)=S)C=N | CC1OC1C=CN(C=N)NC(N)=S | false | CCC(CCC1CC1C)CC(C)C | C1CO1 | 200.267 | 54.0188 | -0.05533 | 3 | 3 | 25 | 77.67 |
CCNC1=C(CC=C)N(N)C(=N)S1 | C=CCc1c(NCC)sc(=N)n1N | false | CCCC1CC(C)C(C)C1CCC | N=c1[nH]ccs1 | 198.295 | 56.3788 | 0.90317 | 5 | 3 | 27 | 66.83 |
CC1=C(NC(=O)C2CNC2)SN=N1 | Cc1nnsc1NC(=O)C1CNC1 | false | CC(CC1CCCC1C)C1CCC1 | O=C(Nc1cnns1)C1CNC1 | 198.251 | 49.6354 | 0.00442 | 5 | 2 | 23 | 66.91 |
NCS(=O)(=O)NC(=N)C1OCC=C1 | N=C(NS(=O)(=O)CN)C1C=CCO1 | false | CCC(C)(C)CC(C)C1CCCC1 | C1=CCOC1 | 205.239 | 47.7166 | -1.24573 | 5 | 3 | 24 | 105.27 |
CCC(ON=CC#N)C1=NSC=N1 | CCC(ON=CC#N)c1ncsn1 | false | CCCCCC(CC)C1CCCC1 | c1ncsn1 | 196.235 | 48.131 | 1.51518 | 6 | 0 | 21 | 71.16 |
OC1CCOC2(CC2S(O)(=O)=O)C1 | O=S(=O)(O)C1CC12CC(O)CCO2 | false | CC1CCCC2(C1)CC2C(C)(C)C | C1CCC2(CC2)OC1 | 208.235 | 43.8774 | -0.4434 | 4 | 2 | 25 | 83.83 |
CNC(C)C1=C(C)SC(=NC)N1O | CN=c1sc(C)c(C(C)NC)n1O | false | CCC(C)C1C(C)CC(CC)C1C | N=c1[nH]ccs1 | 201.295 | 53.1922 | 0.90622 | 5 | 2 | 28 | 49.55 |
CN1CC(CCCO)(C1)S(N)(=O)=O | CN1CC(CCCO)(S(N)(=O)=O)C1 | false | CCCCC1(C(C)(C)C)CC(C)C1 | C1CNC1 | 208.283 | 49.655 | -1.2684 | 4 | 2 | 29 | 83.63 |
NC12C3CNC1C3(OS2(=O)=O)C=C | C=CC12OS(=O)(=O)C3(N)C1CNC23 | false | CCC12CC(C)(C)C3(C)C1CCC23 | O=S1(=O)OC2C3CNC2C31 | 202.235 | 45.1319 | -1.4722 | 5 | 2 | 23 | 81.42 |
CC1C(O)CC2NCC1(O)S2(=O)=O | CC1C(O)CC2NCC1(O)S2(=O)=O | true | CC1CC2CCC(C)(C1C)C2(C)C | O=S1(=O)C2CCCC1NC2 | 207.251 | 45.4481 | -1.5802 | 5 | 3 | 26 | 86.63 |
CCC(CC)CNC1=CSC(=O)N1 | CCC(CC)CNc1csc(=O)[nH]1 | false | CCC(CC)CCC1CCC(C)C1 | O=c1[nH]ccs1 | 200.307 | 57.5014 | 2.2845 | 3 | 2 | 29 | 44.89 |
CC1(C#C)C2OC1S(=O)(=O)C2C#C | C#CC1C2OC(C2(C)C#C)S1(=O)=O | false | CCC1C2CC(C1(C)C)C2(C)CC | O=S1(=O)CC2CC1O2 | 196.227 | 47.1418 | -0.219 | 3 | 0 | 21 | 43.37 |
CCOS(=O)(=O)C1=CNC2CC12C | CCOS(=O)(=O)C1=CNC2CC12C | true | CCCC(C)(C)C1CCC2CC21C | C1=CC2CC2N1 | 203.263 | 48.2765 | 0.5759 | 4 | 1 | 26 | 55.4 |
CCC1C2CNCCS(=O)(=O)C1O2 | CCC1C2CNCCS(=O)(=O)C1O2 | true | CCC1C2CCCCC(C)(C)C1C2 | O=S1(=O)CCNCC2CC1O2 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 55.4 |
ON=C(C=C)C1=NC(=O)C(Cl)=CN1 | C=CC(=NO)c1nc(=O)c(Cl)c[nH]1 | false | CCC(CC)C1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 199.597 | 48.3882 | 0.7876 | 4 | 2 | 19 | 78.34 |
CC1=CNN=C1C(=O)S(=O)(=O)CO | Cc1c[nH]nc1C(=O)S(=O)(=O)CO | false | CCC(C)(C)C(C)C1CCCC1C | c1cn[nH]c1 | 204.207 | 43.6608 | -0.77708 | 5 | 2 | 21 | 100.12 |
CNN1C=C(CC#N)SC1=NN=C | C=NN=c1sc(CC#N)cn1NC | false | CCCC1CC(CC)C(CCC)C1 | N=c1[nH]ccs1 | 195.251 | 52.0227 | 0.30528 | 6 | 1 | 22 | 65.47 |
CC(C)C(=O)C1(CS(C)(=O)=O)CC1 | CC(C)C(=O)C1(CS(C)(=O)=O)CC1 | true | CC(C)C(C)C1(CC(C)(C)C)CC1 | C1CC1 | 204.291 | 51.2228 | 1.0363 | 3 | 0 | 29 | 51.21 |
NC1=C2C3CC(NN=CO3)C2=CS1 | Nc1scc2c1C1CC2NN=CO1 | false | CC1CCC2C3CCCCC(C3)C12 | C1=NNC2CC(O1)c1cscc12 | 195.247 | 51.5431 | 1.3793 | 5 | 2 | 22 | 59.64 |
O=C1NSC(CC23CNCC2O3)=N1 | O=c1nc(CC23CNCC2O3)s[nH]1 | false | CC1CCC(CC23CCCC2C3)C1 | O=c1nc(CC23CNCC2O3)s[nH]1 | 199.235 | 46.9124 | -0.8853 | 5 | 2 | 22 | 70.31 |
CCNC(=S)NC1=C(O)C(N)=CO1 | CCNC(=S)Nc1occ(N)c1O | false | CCCC(C)CC1CCC(C)C1C | c1ccoc1 | 201.251 | 54.6826 | 0.8737 | 4 | 4 | 24 | 83.45 |
O=S1(=O)CNC2C3CCC2(CO3)C1 | O=S1(=O)CNC2C3CCC2(CO3)C1 | true | CC1(C)CCC2C3CCC2(CC3)C1 | O=S1(=O)CNC2C3CCC2(CO3)C1 | 203.263 | 46.9845 | -0.4905 | 4 | 1 | 26 | 55.4 |
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