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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC1=NC=C2SC(=CN12)C#C | C#Cc1cn2c(OCC)ncc2s1 | false | CCCC1CCC2CC(CC)CC12 | c1cn2cncc2s1 | 192.243 | 52.173 | 1.7758 | 4 | 0 | 21 | 26.53 |
CN1OC2(CC2NC1=S)C(=C)C#C | C#CC(=C)C12CC1NC(=S)N(C)O2 | false | CCC(C)C12CC(C)C(C)CC1C2 | S=C1NOC2CC2N1 | 194.259 | 53.6907 | 0.4384 | 2 | 1 | 23 | 24.5 |
NCC1=CC=CN1S(=O)(=O)CC=C | C=CCS(=O)(=O)n1cccc1CN | false | CCCC(C)(C)C1CCCC1CC | c1cc[nH]c1 | 200.263 | 51.7052 | 0.3107 | 4 | 1 | 25 | 65.09 |
CC1C2NC(=S)N(C)CC12C(C)=O | CC(=O)C12CN(C)C(=S)NC1C2C | false | CC1CC2C(C)C2(C(C)C)CC1C | S=C1NCC2CC2N1 | 198.291 | 54.4297 | 0.4 | 2 | 1 | 27 | 32.34 |
CNC1C2CS(=O)(=O)N(O)CC12N | CNC1C2CS(=O)(=O)N(O)CC21N | false | CCC1C2CC(C)(C)C(C)CC12C | O=S1(=O)CC2CC2CN1 | 207.255 | 45.5354 | -2.0637 | 5 | 3 | 26 | 95.66 |
CC(C)C1N2C3CC2C(C3)S1(=O)=O | CC(C)C1N2C3CC2C(C3)S1(=O)=O | true | CC(C)C1C2C3CC2C(C3)C1(C)C | O=S1(=O)CN2C3CC2C1C3 | 201.291 | 49.9828 | 0.6121 | 3 | 0 | 28 | 37.38 |
CN1C(CO)CC(N)C2=NSC=C12 | CN1c2csnc2C(N)CC1CO | false | CCC1CC(C)C2CCCC2C1C | c1snc2c1NCCC2 | 199.279 | 52.9362 | 0.3437 | 5 | 2 | 26 | 62.38 |
CC(=O)C(=C)C1NC(=S)NC11CC1 | C=C(C(C)=O)C1NC(=S)NC12CC2 | false | CC1CC(C(C)C(C)C)C2(CC2)C1 | S=C1NCC2(CC2)N1 | 196.275 | 54.4434 | 0.5105 | 2 | 2 | 25 | 41.13 |
CN(C=NO)C(=C)OC1=CSN=C1 | C=C(Oc1cnsc1)N(C)C=NO | false | CCCC(C)C(C)CC1CCCC1 | c1cnsc1 | 199.235 | 49.9235 | 1.3424 | 5 | 1 | 22 | 57.95 |
OCCNC(=S)N1CC2(CC2)CO1 | OCCNC(=S)N1CC2(CC2)CO1 | true | CCCCC(C)C1CCC2(CC2)C1 | C1CC12CNOC2 | 202.279 | 52.0115 | -0.1194 | 3 | 2 | 27 | 44.73 |
CCNCC1OC1C1=C(C)C=CS1 | CCNCC1OC1c1sccc1C | false | CCCCC1CC1C1CCCC1C | c1csc(C2CO2)c1 | 197.303 | 55.2137 | 2.10592 | 3 | 1 | 28 | 24.56 |
C=C(CC1=NSN=C1)C1=NNCC1 | C=C(Cc1cnsn1)C1=NNCC1 | false | CC(CC1CCCC1)C1CCCC1 | C=C(Cc1cnsn1)C1=NNCC1 | 194.263 | 52.8077 | 0.9861 | 5 | 1 | 23 | 50.17 |
CC1CC2CC(C)CC1N2C(N)=S | CC1CC2CC(C)C(C1)N2C(N)=S | false | CC1CC2CC(C)C(C1)C2C(C)C | C1CC2CCC(C1)N2 | 198.335 | 58.3794 | 1.7389 | 1 | 1 | 31 | 29.26 |
OC1CC11CN2C(=O)SC=C2C=C1 | O=c1scc2n1CC1(C=C2)CC1O | false | CC1CCC2CCC3(CC12)CC3C | O=c1scc2n1CC1(C=C2)CC1 | 195.243 | 50.6698 | 0.6876 | 4 | 1 | 22 | 42.23 |
ON1C=NC2=C1CCCNC(=S)N2 | On1cnc2c1CCCNC(=S)N2 | false | CC1CCCCC2C(C)CCC2C1 | S=C1NCCCc2[nH]cnc2N1 | 198.251 | 51.9559 | 0.353 | 4 | 3 | 23 | 62.11 |
C=C1CCNC(=S)NCCN1C=O | C=C1CCNC(=S)NCCN1C=O | true | CCC1CCCC(C)CCCC1C | C=C1CCNC(=S)NCCN1 | 199.279 | 55.1304 | -0.1737 | 2 | 2 | 26 | 44.37 |
CNCC(C)NC1=NSN=C1OC | CNCC(C)Nc1nsnc1OC | false | CCCC(C)CC1CCCC1CC | c1cnsn1 | 202.283 | 53.4724 | 0.5665 | 6 | 2 | 27 | 59.07 |
CC1=CC(Cl)=C(S1)C1C(O)C1(C)O | Cc1cc(Cl)c(C2C(O)C2(C)O)s1 | false | CC1CC(C)C(C2C(C)C2(C)C)C1 | c1csc(C2CC2)c1 | 218.705 | 53.4376 | 1.91902 | 3 | 2 | 24 | 40.46 |
C=C1C2C3OC1OC(=C)C2S3(=O)=O | C=C1C2OC(=C)C3C1C(O2)S3(=O)=O | false | CC1CC2CC3C(C2C)C1C3(C)C | C=C1C2OC(=C)C3C1C(O2)S3(=O)=O | 200.215 | 44.2238 | 0.1821 | 4 | 0 | 21 | 52.6 |
CC1=C(OS(=O)(=O)C#C)N=NN1O | C#CS(=O)(=O)Oc1nnn(O)c1C | false | CCC(C)(C)CC1CCC(C)C1C | c1c[nH]nn1 | 203.179 | 40.3243 | -0.87688 | 7 | 1 | 18 | 94.31 |
CNC(=S)N1NCC2(CCO2)C=C1 | CNC(=S)N1C=CC2(CCO2)CN1 | false | CCC(C)C1CCC2(CCC2)CC1 | C1=CC2(CCO2)CNN1 | 199.279 | 53.9394 | -0.0163 | 3 | 2 | 26 | 36.53 |
CNC(=S)NC1CC(C)(N)C(C)=C1 | CNC(=S)NC1C=C(C)C(C)(N)C1 | false | CCC(C)CC1CC(C)C(C)(C)C1 | C1=CCCC1 | 199.323 | 59.5478 | 0.5163 | 2 | 3 | 30 | 50.08 |
CC1(CC1C(=C)C#N)OS(N)(=O)=O | C=C(C#N)C1CC1(C)OS(N)(=O)=O | false | CCC(C)C1CC1(C)CC(C)(C)C | C1CC1 | 202.235 | 45.4572 | 0.06488 | 4 | 1 | 23 | 93.18 |
CCC1=C(ON=N1)S(=O)(=O)CC=C | C=CCS(=O)(=O)c1onnc1CC | false | CCCC(C)(C)C1CCCC1CC | c1conn1 | 202.235 | 45.9258 | 0.5917 | 5 | 0 | 23 | 73.06 |
CCC(CC1=NC(OC)=NS1)C=O | CCC(C=O)Cc1nc(OC)ns1 | false | CCC(CC)CC1CCC(CC)C1 | c1ncsn1 | 200.263 | 50.01 | 1.3143 | 5 | 0 | 25 | 52.08 |
NCC1CC2=CSC(=O)N2C1C=C | C=CC1C(CN)Cc2csc(=O)n21 | false | CCC1CC2CCC(C)C2C1CC | O=c1scc2n1CCC2 | 196.275 | 54.0614 | 0.7679 | 4 | 1 | 25 | 48.02 |
CNC1C2NC(=S)NC(OC12)=CC | CC=C1NC(=S)NC2C(NC)C2O1 | false | CCC1CC(C)CC2C(CC)C2C1 | C=C1NC(=S)NC2CC2O1 | 199.279 | 54.1351 | -0.3192 | 3 | 3 | 26 | 45.32 |
NC1=C(Cl)C=C(S1)C#CC(=O)C#N | N#CC(=O)C#Cc1cc(Cl)c(N)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccsc1 | 210.645 | 51.2394 | 1.42788 | 4 | 1 | 16 | 66.88 |
CC1=CC2CC(C1)CS(=O)(=O)N2O | CC1=CC2CC(C1)CS(=O)(=O)N2O | true | CC1CC2CC(C1)C(C)C(C)(C)C2 | O=S1(=O)CC2CC=CC(C2)N1 | 203.263 | 47.6813 | 0.7459 | 3 | 1 | 26 | 57.61 |
CC1C(ON=CN1C=N)S(C)(=O)=O | CC1C(S(C)(=O)=O)ON=CN1C=N | false | CCC1CCCC(C(C)(C)C)C1C | C1=NOCCN1 | 205.239 | 48.2935 | -0.37183 | 5 | 1 | 24 | 82.82 |
CC1C2N1CC1(CC(=O)O1)S2(=O)=O | CC1C2N1CC1(CC(=O)O1)S2(=O)=O | true | CC1CC2(C1)CC1C(C)C1C2(C)C | O=C1CC2(CN3CC3S2(=O)=O)O1 | 203.219 | 42.3158 | -0.9118 | 5 | 0 | 22 | 63.45 |
CCC1=NNC(C#N)C1S(O)(=O)=O | CCC1=NNC(C#N)C1S(=O)(=O)O | false | CCC1CCC(CC)C1C(C)(C)C | C1=NNCC1 | 203.223 | 45.5993 | -0.49582 | 5 | 2 | 22 | 102.55 |
CC1N(NC2C(O)C12C=O)C(N)=S | CC1N(C(N)=S)NC2C(O)C21C=O | false | CCC12C(C)C(C(C)C)CC1C2C | C1NNC2CC12 | 201.251 | 49.5139 | -1.6329 | 4 | 3 | 24 | 78.59 |
CC1(C=C)C=COC2=C1C(Cl)=CN2 | C=CC1(C)C=COc2[nH]cc(Cl)c21 | false | CCC1(C)CCCC2CCC(C)C21 | C1=COc2[nH]ccc2C1 | 195.649 | 53.1197 | 3.0179 | 1 | 1 | 23 | 25.02 |
CC1=C(SC(O)=C1C(N)CO)C#C | C#Cc1sc(O)c(C(N)CO)c1C | false | CCC(C)C1C(C)CC(CC)C1C | c1ccsc1 | 197.259 | 52.67 | 0.73552 | 4 | 3 | 24 | 66.48 |
CN=C1C(N2CC2)S(=O)(=O)C2CN12 | CN=C1C(N2CC2)S(=O)(=O)C2CN12 | true | CCC1C2CC2C(C)(C)C1C1CC1 | N=C1C(N2CC2)S(=O)(=O)C2CN12 | 201.251 | 48.1338 | -1.2735 | 4 | 0 | 24 | 52.52 |
O1C=COC=C(C=C1)C1=NC=NS1 | c1nsc(-c2ccoccoc2)n1 | false | C1CCCC(C2CCCC2)CCC1 | c1nsc(-c2ccoccoc2)n1 | 194.215 | 47.505 | 2.5155 | 5 | 0 | 19 | 52.06 |
NC(=O)C1CC2C1CCOS2(=O)=O | NC(=O)C1CC2C1CCOS2(=O)=O | true | CC(C)C1CC2C1CCCC2(C)C | O=S1(=O)OCCC2CCC21 | 205.235 | 44.0682 | -0.7735 | 4 | 1 | 24 | 86.46 |
CN1C=C(CS1(=O)=O)C1(C)CNC1 | CN1C=C(C2(C)CNC2)CS1(=O)=O | false | CC1CC(C2(C)CCC2)CC1(C)C | O=S1(=O)CC(C2CNC2)=CN1 | 202.279 | 50.6095 | -0.245 | 3 | 1 | 27 | 49.41 |
CC1N=CNC(CS(N)(=O)=O)C1O | CC1N=CNC(CS(N)(=O)=O)C1O | true | CC1CCCC(CC(C)(C)C)C1C | C1=NCCCN1 | 207.255 | 48.8587 | -1.9756 | 5 | 3 | 26 | 104.78 |
CCNC1=C(C)N(O)SC1=NOC | CCNc1c(C)n(O)sc1=NOC | false | CCCC1CC(C)C(C)C1CCC | N=c1cc[nH]s1 | 203.267 | 50.9662 | 0.98922 | 6 | 2 | 26 | 58.78 |
C1C2CC3=C(NC1C=NO2)N=CS3 | C1=NOC2Cc3scnc3NC1C2 | false | C1CC2CC(C1)CC1CCCC1C2 | C1=NOC2Cc3scnc3NC1C2 | 195.247 | 51.2107 | 1.2544 | 5 | 1 | 22 | 46.51 |
CCC1=C(Cl)C=C(S1)C=C(C)C#C | C#CC(C)=Cc1cc(Cl)c(CC)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 210.729 | 61.191 | 4.0004 | 1 | 0 | 24 | 0 |
COC1=C(Cl)C2=C(O1)C(=C)C(C)N2 | C=C1c2oc(OC)c(Cl)c2NC1C | false | CCC1CC2C(C)C(C)CC2C1C | C=C1CNc2ccoc21 | 199.637 | 52.3887 | 2.7688 | 3 | 1 | 23 | 34.4 |
CC(=O)N(O)CC(=C)CS(C)(=O)=O | C=C(CN(O)C(C)=O)CS(C)(=O)=O | false | CC(CC(C)C(C)C)CC(C)(C)C | 207.251 | 48.0243 | -0.1751 | 4 | 1 | 26 | 74.68 | |
NC1=C(Cl)C=NN1C(C=C)C=NO | C=CC(C=NO)n1ncc(Cl)c1N | false | CCCC(CC)C1CCC(C)C1C | c1cn[nH]c1 | 200.629 | 51.1619 | 1.3058 | 5 | 2 | 22 | 76.43 |
C=NNC1C2COC3=C(SC=N3)C12 | C=NNC1C2COc3ncsc3C21 | false | CCCC1C2CCC3CCCC3C12 | c1nc2c(s1)C1CC1CO2 | 195.247 | 50.3127 | 0.8227 | 5 | 1 | 22 | 46.51 |
CCC(C)NC1CC2=C(N)SC=C12 | CCC(C)NC1Cc2c1csc2N | false | CCC(C)CC1CC2C(C)CCC12 | c1scc2c1CC2 | 196.319 | 58.0651 | 2.3156 | 3 | 2 | 29 | 38.05 |
NN(C(N)=S)C(=N)C(=C)CCC=C | C=CCCC(=C)C(=N)N(N)C(N)=S | false | CCCCC(C)C(C)C(C)C(C)C | 198.295 | 59.1095 | 0.90537 | 3 | 3 | 27 | 79.13 | |
C=C1CC2CS(=O)(=O)N3CC3C2O1 | C=C1CC2CS(=O)(=O)N3CC3C2O1 | true | CC1CC2CC(C)(C)C3CC3C2C1 | C=C1CC2CS(=O)(=O)N3CC3C2O1 | 201.247 | 46.4008 | -0.0672 | 3 | 0 | 24 | 46.38 |
CC1=C(C=NS1)C1OC(C#C)C1N | C#CC1OC(c2cnsc2C)C1N | false | CCC1CC(C2CCCC2C)C1C | c1nscc1C1CCO1 | 194.259 | 51.2734 | 0.85192 | 4 | 1 | 23 | 48.14 |
CS(=O)(=O)CC#CC1=COC=CC1 | CS(=O)(=O)CC#CC1=COC=CC1 | true | CC(C)(C)CCCC1CCCCC1 | C1=COC=CC1 | 198.243 | 50.4118 | 0.8523 | 3 | 0 | 23 | 43.37 |
CC1(CCOCC1N)C1=CC=CS1 | CC1(c2cccs2)CCOCC1N | false | CC1CCCCC1(C)C1CCCC1 | c1csc(C2CCOCC2)c1 | 197.303 | 55.0824 | 1.7534 | 3 | 1 | 28 | 35.25 |
CC1(CC2CO2)CS(=O)(=O)C2CN12 | CC1(CC2CO2)CS(=O)(=O)C2CN21 | false | CC1(C)CC(C)(CC2CC2)C2CC21 | O=S1(=O)CC(CC2CO2)N2CC21 | 203.263 | 47.0428 | -0.3959 | 4 | 0 | 26 | 49.68 |
CC(=NN)C1=C(CC=NN)SC=C1 | CC(=NN)c1ccsc1CC=NN | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 196.279 | 57.1008 | 0.9178 | 5 | 2 | 25 | 76.76 |
N#CC1C2CC=CC3=C(N=CS3)N12 | N#CC1C2CC=Cc3scnc3N12 | false | CCC1C2CCCC3CCCC3C12 | C1=Cc2scnc2N2CC2C1 | 189.243 | 51.433 | 1.64078 | 4 | 0 | 20 | 39.69 |
CC1CC2=C(O1)OC(=O)C(N)=C2Cl | CC1Cc2c(oc(=O)c(N)c2Cl)O1 | false | CC1CC2CC(C)C(C)C(C)C2C1 | O=c1ccc2c(o1)OCC2 | 201.609 | 48.1944 | 1.1988 | 4 | 1 | 21 | 65.46 |
CNCC(C)=COC1=C(C)N=CS1 | CNCC(C)=COc1scnc1C | false | CCCC(C)CCC1CCCC1C | c1cscn1 | 198.291 | 55.1627 | 1.95352 | 4 | 1 | 27 | 34.15 |
ON1CC2=C(CC#C)SC=C2C1=O | C#CCc1scc2c1CN(O)C2=O | false | CCCC1CCC2C(C)C(C)CC12 | O=C1NCc2cscc21 | 193.227 | 48.516 | 1.2688 | 3 | 1 | 20 | 40.54 |
CC(CN)(CC1=NSC=C1N)C#C | C#CC(C)(CN)Cc1nscc1N | false | CCC(C)(CC)CC1CCCC1C | c1cnsc1 | 195.291 | 56.2248 | 0.866 | 4 | 2 | 26 | 64.93 |
CC1=CCC=CC2=C1SN(N)C2=O | CC1=CCC=Cc2c1sn(N)c2=O | false | CC1CC2C(C)CCCCC2C1C | O=c1[nH]sc2c1C=CCC=C2 | 194.259 | 56.0314 | 1.4438 | 4 | 1 | 23 | 48.02 |
COCC#CC1=CC(C=NN)=NS1 | COCC#Cc1cc(C=NN)ns1 | false | CCCCCC1CCC(CCC)C1 | c1cnsc1 | 195.247 | 52.6494 | 0.4336 | 5 | 1 | 22 | 60.5 |
CC1OS(=O)(=O)C2=C1NCC=CO2 | CC1OS(=O)(=O)C2=C1NCC=CO2 | true | CC1CC(C)(C)C2CCCCCC12 | O=S1(=O)OCC2=C1OC=CCN2 | 203.219 | 44.7205 | 0.0375 | 5 | 1 | 22 | 64.63 |
NC=C1CC2=C(N(O)C=C2)S1(=O)=O | NC=C1Cc2ccn(O)c2S1(=O)=O | false | CCC1CC2CCC(C)C2C1(C)C | C=C1Cc2cc[nH]c2S1(=O)=O | 200.219 | 44.7767 | -0.1447 | 5 | 2 | 21 | 85.32 |
CCON=C1SC=NN1CCOC | CCON=c1scnn1CCOC | false | CCCCC1CCCC1CCCC | N=c1[nH]ncs1 | 203.267 | 49.169 | 0.4432 | 6 | 0 | 26 | 48.64 |
CC1=C(CC=CC=C)SC(N1)=NO | C=CC=CCc1sc(=NO)[nH]c1C | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ccs1 | 196.275 | 53.7972 | 1.95922 | 3 | 2 | 25 | 48.38 |
C#CC=C1C2CCN2C2=C1N=CS2 | C#CC=C1c2ncsc2N2CCC12 | false | CCCC1C2CCCC2C2CCC12 | C=C1c2ncsc2N2CCC12 | 188.255 | 54.675 | 1.752 | 3 | 0 | 21 | 16.13 |
CC1C=C(OS(=O)(=O)C1C)C1CO1 | CC1C=C(C2CO2)OS(=O)(=O)C1C | false | CC1CC(C2CC2)CC(C)(C)C1C | O=S1(=O)CCC=C(C2CO2)O1 | 204.247 | 46.4538 | 0.6537 | 4 | 0 | 25 | 55.9 |
CC=CC1CN(N=CNO)S1(=O)=O | CC=CC1CN(N=CNO)S1(=O)=O | true | CCCCC1CC(CCC)C1(C)C | O=S1(=O)CCN1 | 205.239 | 47.642 | -0.5014 | 4 | 2 | 24 | 82 |
CNC(C1OCCC1=C)S(O)(=O)=O | C=C1CCOC1C(NC)S(=O)(=O)O | false | CCC(C1CCCC1C)C(C)(C)C | C=C1CCOC1 | 207.251 | 47.8933 | -0.2352 | 4 | 2 | 26 | 75.63 |
OCC1=NC(=O)N2C(=O)CC2=C1Cl | O=C1Cc2c(Cl)c(CO)nc(=O)n21 | false | CCC1CC(C)C2C(C)CC2C1C | O=C1Cc2ccnc(=O)n21 | 200.581 | 43.7603 | -0.4147 | 5 | 1 | 18 | 72.19 |
CC(=C)N1CS(=O)(=O)N(C=N)C1=N | C=C(C)N1CS(=O)(=O)N(C=N)C1=N | false | CCC1C(C)C(C(C)C)CC1(C)C | N=C1NCS(=O)(=O)N1 | 202.239 | 48.7892 | -0.03326 | 4 | 2 | 23 | 88.32 |
CNC(=S)NC=CC(O)C(C)OC | CNC(=S)NC=CC(O)C(C)OC | true | CCC(C)CCCC(C)C(C)CC | 204.295 | 56.4112 | -0.0102 | 3 | 3 | 29 | 53.52 | |
CCOC1(C)CS(=O)(=O)C1CCO | CCOC1(C)CS(=O)(=O)C1CCO | true | CCCC1C(C)(C)CC1(C)CCC | O=S1(=O)CCC1 | 208.279 | 49.3086 | -0.039 | 4 | 1 | 29 | 63.6 |
CC1(CC2C(CN2C(N)=S)O1)C=C | C=CC1(C)CC2C(CN2C(N)=S)O1 | false | CCC1(C)CC2CC(C(C)C)C2C1 | C1CC2NCC2O1 | 198.291 | 55.3714 | 0.6478 | 2 | 1 | 27 | 38.49 |
CC(OS(=O)(=O)C#N)C(C)(C)C=C | C=CC(C)(C)C(C)OS(=O)(=O)C#N | false | CCC(C)(C)CC(C)C(C)(C)CC | 203.263 | 49.0578 | 1.41458 | 4 | 0 | 26 | 67.16 | |
CCN1CC(=NOC)N(NC)C1=S | CCN1CC(=NOC)N(NC)C1=S | true | CCCC1CC(CC)C(C)C1CC | N=C1CNC(=S)N1 | 202.283 | 55.1877 | 0.0031 | 4 | 1 | 27 | 40.1 |
C=CS(=O)(=O)C1C2CCOC1C=C2 | C=CS(=O)(=O)C1C2C=CC1OCC2 | false | CCC(C)(C)C1C2CCCC1CC2 | C1=CC2CC1CCO2 | 200.259 | 49.8918 | 0.8882 | 3 | 0 | 25 | 43.37 |
CC(=O)C1C(O)C(=C)C2=C1C=NS2 | C=C1c2sncc2C(C(C)=O)C1O | false | CC(C)C1C(C)C(C)C2CCCC21 | C=C1CCc2cnsc21 | 195.243 | 50.5768 | 1.2034 | 4 | 1 | 22 | 50.19 |
CC1NC2C3OCCC23OS1(=O)=O | CC1NC2C3OCCC23OS1(=O)=O | true | CC1CC2C3CCCC32CC1(C)C | O=S1(=O)CNC2C3OCCC23O1 | 205.235 | 43.4785 | -0.8081 | 5 | 1 | 24 | 64.63 |
C=CC1=NOC23C(CNS2(=O)=O)C13 | C=CC1=NOC23C(CNS2(=O)=O)C13 | true | CCC1CCC23C(CCC2(C)C)C13 | O=S1(=O)NCC2C3C=NOC321 | 200.219 | 45.3505 | -0.5661 | 4 | 1 | 21 | 67.76 |
CC12CC1CCN(NC2=N)C(N)=S | CC12CC1CCN(C(N)=S)NC2=N | false | CC(C)C1CCC2CC2(C)C(C)C1 | N=C1NNCCC2CC12 | 198.295 | 55.1848 | 0.44377 | 2 | 3 | 27 | 65.14 |
CC1C(O)C2=C(Cl)C(O)=CC1=C2Cl | CC1c2cc(O)c(Cl)c(c2Cl)C1O | false | CC1CC2C(C)C(C)C(C1C)C2C | c1cc2cc(c1)CC2 | 219.067 | 51.5016 | 2.8495 | 2 | 2 | 21 | 40.46 |
CCNC(=S)NC(=C)C=NN1CC1 | C=C(C=NN1CC1)NC(=S)NCC | false | CCCC(C)CC(C)CCC1CC1 | C1CN1 | 198.295 | 58.6154 | 0.2855 | 3 | 2 | 27 | 39.43 |
CC1=NOCC2=C(C=NS2)N1C=N | CC1=NOCc2sncc2N1C=N | false | CCC1C(C)CCCC2CCCC21 | C1=NOCc2sncc2N1 | 196.235 | 51.2747 | 1.42017 | 5 | 1 | 21 | 61.57 |
CC1=C(SN2CC(=O)N=C12)C=NO | CC1=C(C=NO)SN2CC(=O)N=C12 | false | CCCC1CC2CC(C)CC2C1C | O=C1CN2SC=CC2=N1 | 197.219 | 49.7175 | 0.6229 | 5 | 1 | 20 | 65.26 |
CCC(ONS(C)(=O)=O)ON=CN | CCC(ON=CN)ONS(C)(=O)=O | false | CCCCC(CC)CCC(C)(C)C | 211.243 | 46.9079 | -0.8781 | 5 | 2 | 26 | 103.01 | |
CNCC#CC(=O)C1=CNC(=O)S1 | CNCC#CC(=O)c1c[nH]c(=O)s1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 196.231 | 50.9729 | -0.1581 | 4 | 2 | 21 | 61.96 |
CC(=C)CC1=C(NC=O)SC=C1C | C=C(C)Cc1c(C)csc1NC=O | false | CCCC1CCC(C)C1CC(C)C | c1ccsc1 | 195.287 | 57.2607 | 2.74342 | 2 | 1 | 26 | 29.1 |
CNC12CC(C)(C1O)N(C2)C(N)=S | CNC12CN(C(N)=S)C(C)(C1)C2O | false | CCC12CC(C(C)C)C(C)(C1)C2C | C1NC2CC1C2 | 201.295 | 54.3109 | -0.9729 | 3 | 3 | 28 | 61.52 |
CC=CC1=C(Cl)C(Cl)=C(O1)C1CN1 | CC=Cc1oc(C2CN2)c(Cl)c1Cl | false | CCCC1CC(C2CC2)C(C)C1C | c1coc(C2CN2)c1 | 218.083 | 54.1797 | 3.2638 | 2 | 1 | 22 | 35.08 |
COCCC=CC1=C(N)C(Cl)=CO1 | COCCC=Cc1occ(Cl)c1N | false | CCCCCCC1CCC(C)C1C | c1ccoc1 | 201.653 | 53.6574 | 2.5649 | 3 | 1 | 25 | 48.39 |
NS(=O)(=O)C(CC=NO)CC=NO | NS(=O)(=O)C(CC=NO)CC=NO | true | CCCCC(CCCC)C(C)(C)C | 209.227 | 46.6862 | -0.6563 | 6 | 3 | 24 | 125.34 | |
CN(C)CC1=C(Cl)C=C(N1)C1CO1 | CN(C)Cc1[nH]c(C2CO2)cc1Cl | false | CC(C)CC1CC(C2CC2)CC1C | c1c[nH]c(C2CO2)c1 | 200.669 | 51.8867 | 1.801 | 2 | 1 | 26 | 31.56 |
N=C1NS(=O)(=O)C2C3OC=NOC123 | N=C1NS(=O)(=O)C2C3OC=NOC132 | false | CC1CC(C)(C)C2C3CCCCC132 | N=C1NS(=O)(=O)C2C3OC=NOC132 | 203.179 | 40.7512 | -1.62363 | 6 | 2 | 18 | 100.84 |
CNCC1=NSC(=C1)C(C)C(C)O | CNCc1cc(C(C)C(C)O)sn1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1cnsc1 | 200.307 | 54.9735 | 1.3468 | 4 | 2 | 29 | 45.15 |
COCS(=O)(=O)C1C2CC1(C)C=C2 | COCS(=O)(=O)C1C2C=CC1(C)C2 | false | CCCC(C)(C)C1C2CCC1(C)C2 | C1=CC2CC1C2 | 202.275 | 49.9378 | 0.9697 | 3 | 0 | 27 | 43.37 |
CC1C(O)C2C1NC1=C2N=C(C)S1 | Cc1nc2c(s1)NC1C(C)C(O)C21 | false | CC1CC2CC3C(C)C(C)C3C2C1 | c1nc2c(s1)NC1CCC21 | 196.275 | 52.1735 | 1.33982 | 4 | 2 | 25 | 45.15 |
O=S1(=O)CC23COCC12CON=C3 | O=S1(=O)CC23C=NOCC21COC3 | false | CC1(C)CC23CCCCC12CCC3 | O=S1(=O)CC23C=NOCC21COC3 | 203.219 | 44.2138 | -0.8138 | 5 | 0 | 22 | 64.96 |
CC1(O)CCOC2CS(=O)(=O)C12O | CC1(O)CCOC2CS(=O)(=O)C21O | false | CC1(C)CCCC2CC(C)(C)C21C | O=S1(=O)CC2OCCCC21 | 208.235 | 43.7174 | -1.3567 | 5 | 2 | 25 | 83.83 |
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