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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ONC1=NNC=C1C1=CC(Cl)=CN1 | ONc1n[nH]cc1-c1cc(Cl)c[nH]1 | false | CCC1CCCC1C1CCC(C)C1 | c1c[nH]c(-c2cn[nH]c2)c1 | 198.613 | 48.7936 | 1.8593 | 3 | 4 | 20 | 76.73 |
CCN1C2=C(ON(C)C1=S)C=NO2 | CCN1C(=S)N(C)Oc2cnoc21 | false | CCC1C(C)C(C)CC2CCCC21 | S=C1NOc2cnoc2N1 | 199.235 | 50.512 | 1.025 | 4 | 0 | 22 | 41.74 |
COC1=CN=C(S1)C#CCC1CN1 | COc1cnc(C#CCC2CN2)s1 | false | CCC1CCC(CCCC2CC2)C1 | C(#Cc1nccs1)CC1CN1 | 194.259 | 51.9517 | 0.8651 | 4 | 1 | 23 | 44.06 |
CN1C(CNC(C)=CS1(=O)=O)=NO | CC1=CS(=O)(=O)N(C)C(=NO)CN1 | false | CCC1CCC(C)CC(C)(C)C1C | N=C1CNC=CS(=O)(=O)N1 | 205.239 | 47.664 | -0.4998 | 5 | 2 | 24 | 82 |
COCCC1(CO)C2CNC(=S)N12 | COCCC1(CO)C2CNC(=S)N21 | false | CCCCC1(CC)C2CCC(C)C21 | S=C1NCC2CN12 | 202.279 | 52.5375 | -0.6737 | 3 | 2 | 27 | 44.5 |
CC(=CC1=NSN=C1)C(C)(C)C#N | CC(=Cc1cnsn1)C(C)(C)C#N | false | CCC(C)(C)C(C)CC1CCCC1 | c1cnsn1 | 193.275 | 52.954 | 2.49118 | 4 | 0 | 24 | 49.57 |
NCC=CCNCC1=C(O)SC=N1 | NCC=CCNCc1ncsc1O | false | CCCCCCCC1CCCC1C | c1cscn1 | 199.279 | 53.6799 | 0.4532 | 5 | 3 | 26 | 71.17 |
O=S1(=O)C2NCCC22CC2C11CO1 | O=S1(=O)C2NCCC23CC3C12CO2 | false | CC1(C)C2CCCC23CC3C12CC2 | O=S1(=O)C2NCCC23CC3C12CO2 | 201.247 | 44.5505 | -0.533 | 4 | 1 | 24 | 58.7 |
CC1=NN=C(S1)N1CCC1(C)C=O | Cc1nnc(N2CCC2(C)C=O)s1 | false | CCC1(C)CCC1C1CCC(C)C1 | c1nnc(N2CCC2)s1 | 197.263 | 51.078 | 1.01422 | 5 | 0 | 24 | 46.09 |
CC(CO)NC1=C(Cl)C(N)=C(N)O1 | CC(CO)Nc1oc(N)c(N)c1Cl | false | CCC(C)CC1CC(C)C(C)C1C | c1ccoc1 | 205.645 | 52.7133 | 0.8901 | 5 | 4 | 25 | 97.44 |
CC1CC(C1)C(C#N)C1=CC=CS1 | CC1CC(C(C#N)c2cccs2)C1 | false | CCC(C1CCCC1)C1CC(C)C1 | c1csc(CC2CCC2)c1 | 191.299 | 54.561 | 3.40138 | 2 | 0 | 26 | 23.79 |
CC1=CC(=NS(=O)(=O)ON=C)N=C1 | C=NOS(=O)(=O)N=C1C=C(C)C=N1 | false | CCCC(C)(C)CC1CCC(C)C1 | N=C1C=CC=N1 | 201.207 | 49.2378 | 0.2926 | 4 | 0 | 20 | 80.45 |
CCNC1(CC)C(C)C2=NSN=C12 | CCNC1(CC)c2nsnc2C1C | false | CCCC1(CC)C(C)C2CCCC21 | C1Cc2nsnc21 | 197.307 | 53.9697 | 1.87 | 4 | 1 | 28 | 37.81 |
NC1=C(C#C)C(=O)C=C1S(N)(=O)=O | C#CC1=C(N)C(S(N)(=O)=O)=CC1=O | false | CCC1C(C)CC(C(C)(C)C)C1C | O=C1C=CC=C1 | 198.203 | 46.2436 | -1.4125 | 4 | 2 | 19 | 103.25 |
CCN(NC(N)=S)C1=NC(=O)CC1 | CCN(NC(N)=S)C1=NC(=O)CC1 | true | CCC(CC(C)C)C1CCC(C)C1 | O=C1CCC=N1 | 200.267 | 53.9771 | -0.2246 | 3 | 2 | 25 | 70.72 |
OC1C(=C)CC2(OCS2(=O)=O)C1=C | C=C1CC2(OCS2(=O)=O)C(=C)C1O | false | CC1CC2(CCC2(C)C)C(C)C1C | C=C1CC(=C)C2(C1)OCS2(=O)=O | 202.231 | 46.5066 | -0.0378 | 4 | 1 | 23 | 63.6 |
OC1=CC2=C(CCC2(O)CC#N)S1 | N#CCC1(O)CCc2sc(O)cc21 | false | CCCC1(C)CCC2CC(C)CC21 | c1cc2c(s1)CCC2 | 195.243 | 48.4316 | 1.50118 | 4 | 2 | 22 | 64.25 |
CON(CC1(N)CNC1)S(C)(=O)=O | CON(CC1(N)CNC1)S(C)(=O)=O | true | CCC(CC1(C)CCC1)C(C)(C)C | C1CNC1 | 209.271 | 48.3469 | -1.8899 | 5 | 2 | 28 | 84.66 |
OS(=O)(=O)CC12CN1C(=O)NNC2 | O=C1NNCC2(CS(=O)(=O)O)CN12 | false | CC1CCCC2(CC(C)(C)C)CC12 | O=C1NNCC2CN12 | 207.211 | 42.387 | -1.8436 | 4 | 3 | 22 | 98.51 |
CC(=N)NS(=O)(=O)C(O)CN1CC1 | CC(=N)NS(=O)(=O)C(O)CN1CC1 | true | CC(C)CC(C)(C)C(C)CC1CC1 | C1CN1 | 207.255 | 47.903 | -1.46303 | 5 | 3 | 26 | 93.26 |
NCC1=C(N)C(N)=C(N)C(O)=C1Cl | NCc1c(N)c(N)c(N)c(O)c1Cl | false | CCC1C(C)C(C)C(C)C(C)C1C | c1ccccc1 | 202.645 | 54.2454 | 0.2509 | 5 | 5 | 24 | 124.31 |
CCCCC1=CN=C2SC(=N)NN12 | CCCCc1cnc2sc(=N)[nH]n12 | false | CCCCC1CCC2CC(C)CC12 | N=c1[nH]n2ccnc2s1 | 196.279 | 51.8864 | 1.54597 | 4 | 2 | 25 | 56.94 |
CC1CN1NS(=O)(=O)C=C(N)C#C | C#CC(N)=CS(=O)(=O)NN1CC1C | false | CCC(C)CC(C)(C)CC1CC1C | C1CN1 | 201.251 | 49.3269 | -1.0418 | 4 | 2 | 24 | 75.2 |
CC1OCC(O1)S(=O)(=O)NN=CN | CC1OCC(S(=O)(=O)NN=CN)O1 | false | CCCCC(C)(C)C1CCC(C)C1 | C1COCO1 | 209.227 | 45.0219 | -1.4733 | 5 | 2 | 24 | 103.01 |
CN1CC1C1=COC(=C)S(=O)(=O)C1 | C=C1OC=C(C2CN2C)CS1(=O)=O | false | CC1CC1C1CCC(C)C(C)(C)C1 | C=C1OC=C(C2CN2)CS1(=O)=O | 201.247 | 48.5128 | 0.1005 | 4 | 0 | 24 | 46.38 |
NC1CC(OC(=O)C1)C1=NC=NS1 | NC1CC(=O)OC(c2ncns2)C1 | false | CC1CC(C)CC(C2CCCC2)C1 | O=C1CCCC(c2ncns2)O1 | 199.235 | 45.9514 | 0.2435 | 6 | 1 | 22 | 78.1 |
CN(C)S(=O)(=O)C1CCOCCN1 | CN(C)S(=O)(=O)C1CCOCCN1 | true | CC(C)C(C)(C)C1CCCCCC1 | C1CNCCOC1 | 208.283 | 49.8335 | -0.7862 | 4 | 1 | 29 | 58.64 |
CC(OC1=CC(N)=CC=C1Cl)=NN | CC(=NN)Oc1cc(N)ccc1Cl | false | CCC(C)CC1CC(C)CCC1C | c1ccccc1 | 199.641 | 53.7888 | 1.5931 | 4 | 2 | 23 | 73.63 |
CCOS(=O)(=O)C1CN2CC2C=C1 | CCOS(=O)(=O)C1C=CC2CN2C1 | false | CCCC(C)(C)C1CCC2CC2C1 | C1=CC2CN2CC1 | 203.263 | 48.8348 | -0.0247 | 4 | 0 | 26 | 46.38 |
COC1=C(NC(=O)S1)C(=O)N1CC1 | COc1sc(=O)[nH]c1C(=O)N1CC1 | false | CCC1CC(C)CC1C(C)C1CC1 | O=C(c1csc(=O)[nH]1)N1CC1 | 200.219 | 47.3952 | -0.0992 | 4 | 1 | 21 | 62.17 |
CC1(N)CS(=O)(=O)N(O)C1=CCN | CC1(N)CS(=O)(=O)N(O)C1=CCN | true | CCCC1C(C)C(C)(C)CC1(C)C | C=C1CCS(=O)(=O)N1 | 207.255 | 47.1421 | -1.419 | 5 | 3 | 26 | 109.65 |
O=S(=O)(NN=CC#N)C1=CNCC1 | N#CC=NNS(=O)(=O)C1=CNCC1 | false | CCCCCC(C)(C)C1CCCC1 | C1=CNCC1 | 200.223 | 46.8632 | -0.75012 | 5 | 2 | 21 | 94.35 |
CC#CC1=C(C)SC2=C1NC(=O)N2 | CC#Cc1c(C)sc2[nH]c(=O)[nH]c12 | false | CCCC1C(C)CC2CC(C)CC21 | O=c1[nH]c2ccsc2[nH]1 | 192.243 | 54.0854 | 1.59752 | 2 | 2 | 21 | 48.65 |
OC1=C(NCC#CCC=C)SC=N1 | C=CCC#CCNc1scnc1O | false | CCCCCCCC1CCCC1C | c1cscn1 | 194.259 | 54.8585 | 1.8401 | 4 | 2 | 23 | 45.15 |
CC(C)C1CC1C1CN1C(=S)NN | CC(C)C1CC1C1CN1C(=S)NN | true | CCC(C)C1CC1C1CC1C(C)C | C1CC1C1CN1 | 199.323 | 56.8501 | 0.7109 | 2 | 2 | 30 | 41.06 |
CC1=CC(OCO1)C1=NC(=O)SN1 | CC1=CC(c2nc(=O)s[nH]2)OCO1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=c1nc(C2C=COCO2)[nH]s1 | 200.219 | 46.2697 | 0.7806 | 5 | 1 | 21 | 64.21 |
CC1=CC(CC#CC(O)=O)=C(O)S1 | Cc1cc(CC#CC(=O)O)c(O)s1 | false | CC(C)CCCC1CC(C)CC1C | c1ccsc1 | 196.227 | 49.8366 | 1.39262 | 3 | 2 | 21 | 57.53 |
OC1=CC2=C(OC1=CC#C)SN=C2 | C#CC=C1Oc2sncc2C=C1O | false | CCCC1CC2CCCC2CC1C | C=C1C=Cc2cnsc2O1 | 191.211 | 50.2638 | 1.9515 | 4 | 1 | 18 | 42.35 |
NC1(CC2=CC=NS2)CC2OC2C1 | NC1(Cc2ccns2)CC2OC2C1 | false | CC1(CC2CCCC2)CC2CC2C1 | c1cc(CC2CC3OC3C2)sn1 | 196.275 | 50.6314 | 0.9443 | 4 | 1 | 25 | 51.44 |
CC(CO)C1CCCC2=C1SN=N2 | CC(CO)C1CCCc2nnsc21 | false | CCC(C)C1CCCC2CCCC21 | C1CCc2snnc2C1 | 198.291 | 51.8378 | 1.5864 | 4 | 1 | 27 | 46.01 |
OCC1=C(C=C)C2CCC2S1(=O)=O | C=CC1=C(CO)S(=O)(=O)C2CCC12 | false | CCC1C2CCC2C(C)(C)C1CC | O=S1(=O)C=CC2CCC21 | 200.259 | 49.7406 | 0.6258 | 3 | 1 | 25 | 54.37 |
O=S1(=O)OC2(CCC3OC23)C2CC12 | O=S1(=O)OC2(CCC3OC32)C2CC21 | false | CC1(C)CC2(CCC3CC32)C2CC21 | O=S1(=O)OC2(CCC3OC32)C2CC21 | 202.231 | 42.5258 | 0.0349 | 4 | 0 | 23 | 55.9 |
CC(C)OS(=O)(=O)C(C)NC1CC1 | CC(C)OS(=O)(=O)C(C)NC1CC1 | true | CC(C)CC(C)(C)C(C)CC1CC1 | C1CC1 | 207.295 | 50.7605 | 0.8392 | 4 | 1 | 30 | 55.4 |
OCC1(C=O)C2OC1C1=C2SN=C1 | O=CC1(CO)C2OC1c1sncc12 | false | CCC1(CC)C2CC1C1CCCC12 | c1nsc2c1C1CC2O1 | 197.215 | 44.2638 | 0.4467 | 5 | 1 | 20 | 59.42 |
NC(N)=C1CC2NC2C=CS1(=O)=O | NC(N)=C1CC2NC2C=CS1(=O)=O | true | CC(C)C1CC2CC2CCC1(C)C | C=C1CC2NC2C=CS1(=O)=O | 201.251 | 48.7893 | -1.2545 | 5 | 3 | 24 | 108.12 |
N=CN1NCC2OC(C2=O)S1(=O)=O | N=CN1NCC2OC(C2=O)S1(=O)=O | true | CCC1CCC2CC(C2C)C1(C)C | O=C1C2CNNS(=O)(=O)C1O2 | 205.195 | 41.2132 | -1.96253 | 6 | 2 | 20 | 99.56 |
O=S1(=O)CC=CC11CNC2CC2O1 | O=S1(=O)CC=CC12CNC1CC1O2 | false | CC1(C)CCCC12CCC1CC1C2 | O=S1(=O)CC=CC12CNC1CC1O2 | 201.247 | 46.9385 | -0.572 | 4 | 1 | 24 | 55.4 |
ON1SC=C2C3CC4OC3C4N=C12 | ON1SC=C2C1=NC1C3CC2C1O3 | false | CC1CCC2C1CC1C3CC1C2C3 | C1=C2C(=NC3C4CC2C3O4)NS1 | 196.231 | 47.2905 | 0.7913 | 5 | 1 | 21 | 45.06 |
CN1CCC(C#N)=C(N)NS1(=O)=O | CN1CCC(C#N)=C(N)NS1(=O)=O | true | CCC1CCC(C)C(C)(C)CC1C | O=S1(=O)NC=CCCN1 | 202.239 | 46.1289 | -1.14982 | 4 | 2 | 23 | 99.22 |
CCCS(=O)(=O)C(=C)C(C)OC=O | C=C(C(C)OC=O)S(=O)(=O)CCC | false | CCCC(C)C(C)C(C)(C)CCC | 206.263 | 49.8288 | 0.8864 | 4 | 0 | 27 | 60.44 | |
OCCC=CN1N=C(SC1=O)C=O | O=Cc1nn(C=CCCO)c(=O)s1 | false | CCCCCC1CC(CC)CC1C | O=c1[nH]ncs1 | 200.219 | 48.7943 | -0.0296 | 6 | 1 | 21 | 72.19 |
OC1C2C3CC3S(=O)(=O)C=CC12O | O=S1(=O)C=CC2(O)C(O)C2C2CC21 | false | CC1C2C3CC3C(C)(C)CCC12C | O=S1(=O)C=CC2CC2C2CC21 | 202.231 | 44.4014 | -0.9612 | 4 | 2 | 23 | 74.6 |
C=NOCC1=NSC2=C1N=CC2=C | C=NOCc1nsc2c1N=CC2=C | false | CCCCC1CCC2C(C)CCC12 | C=C1C=Nc2cnsc21 | 193.231 | 53.638 | 2.0044 | 5 | 0 | 20 | 46.84 |
ClC1=CC=C2N3CC(=O)CC3C2=C1 | O=C1CC2c3cc(Cl)ccc3N2C1 | false | CC1CCC2C(C1)C1CC(C)CC21 | O=C1CC2c3ccccc3N2C1 | 193.633 | 51.163 | 2.1739 | 2 | 0 | 21 | 20.31 |
CC1C(CS(=O)(=O)C1(O)C=O)C#N | CC1C(C#N)CS(=O)(=O)C1(O)C=O | false | CCC1CC(C)(C)C(C)(CC)C1C | O=S1(=O)CCCC1 | 203.219 | 43.0676 | -0.92182 | 5 | 1 | 22 | 95.23 |
CN1C=CC(N)C2OC2CNC1=S | CN1C=CC(N)C2OC2CNC1=S | true | CC1CCC(C)C2CC2CCC1C | S=C1NC=CCC2OC2CN1 | 199.279 | 54.1401 | -0.5853 | 3 | 2 | 26 | 53.82 |
CCN=C1C=C(SN1O)C=NNC | CCN=c1cc(C=NNC)sn1O | false | CCCCC1CC(C)C(CCC)C1 | N=c1ccs[nH]1 | 200.267 | 52.2512 | 0.2608 | 6 | 2 | 25 | 61.91 |
CC1=CC(=C)S(=O)(=O)C1CN1CC1 | C=C1C=C(C)C(CN2CC2)S1(=O)=O | false | CC1CC(C)C(C)(C)C1CC1CC1 | C=C1C=CC(CN2CC2)S1(=O)=O | 199.275 | 52.0448 | 0.559 | 3 | 0 | 26 | 37.15 |
NC(=N)CC1=CSC2=C1ONC=N2 | N=C(N)Cc1csc2c1ONC=N2 | false | CC(C)CC1CCC2CCCCC21 | C1=Nc2sccc2ON1 | 196.235 | 51.8528 | 0.78337 | 5 | 3 | 21 | 83.49 |
COC1=CC2(NCS2(=O)=O)C(C)=C1 | COC1=CC2(NCS2(=O)=O)C(C)=C1 | true | CCC1CC(C)C2(CCC2(C)C)C1 | O=S1(=O)CNC12C=CC=C2 | 201.247 | 48.5025 | 0.1484 | 4 | 1 | 24 | 55.4 |
CNC1CC1(NC(N)=S)C=CC#C | C#CC=CC1(NC(N)=S)CC1NC | false | CCCCC1(CC(C)C)CC1CC | C1CC1 | 195.291 | 58.0898 | -0.2605 | 2 | 3 | 26 | 50.08 |
OC1CC2=C(SN=N2)C2C=COC12 | OC1Cc2nnsc2C2C=COC12 | false | CC1CC2CCCC2C2CCCC12 | C1=CC2c3snnc3CCC2O1 | 196.231 | 46.3738 | 0.4512 | 5 | 1 | 21 | 55.24 |
NC1C(CO)CC1(CO)NC(N)=S | NC(=S)NC1(CO)CC(CO)C1N | false | CCC1CC(CC)(CC(C)C)C1C | C1CCC1 | 205.283 | 52.9061 | -2.1098 | 4 | 5 | 28 | 104.53 |
NNS(=O)(=O)C1=CC2C3OC1OC23 | NNS(=O)(=O)C1=CC2C3OC1OC23 | true | CCC(C)(C)C1CC2C3CC1CC32 | C1=CC2C3OC1OC23 | 204.207 | 41.3499 | -1.5831 | 5 | 2 | 21 | 90.65 |
NC(CO)C1OC1C1=CNC(=O)S1 | NC(CO)C1OC1c1c[nH]c(=O)s1 | false | CCC(C)C1CC1C1CCC(C)C1 | O=c1[nH]cc(C2CO2)s1 | 202.235 | 47.6149 | -0.8041 | 5 | 3 | 23 | 91.64 |
CC1=C(O)C(Cl)=C2N1CC=C2CN | Cc1c(O)c(Cl)c2n1CC=C2CN | false | CCC1CCC2C(C)C(C)C(C)C12 | C1=Cc2cccn2C1 | 198.653 | 52.8752 | 1.51122 | 3 | 2 | 24 | 51.18 |
CC(N)CC1=CC(O)=C(S1)N(C)C | CC(N)Cc1cc(O)c(N(C)C)s1 | false | CC(C)CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 200.307 | 57.6642 | 1.4094 | 4 | 2 | 29 | 49.49 |
CCS(=O)(=O)C1OC2C1COC2=O | CCS(=O)(=O)C1OC2C(=O)OCC21 | false | CCC(C)(C)C1CC2C(C)CCC21 | O=C1OCC2COC12 | 206.219 | 42.5708 | -0.681 | 5 | 0 | 23 | 69.67 |
CN1C(CO)S(=O)(=O)C2=NOC=C12 | CN1c2conc2S(=O)(=O)C1CO | false | CCC1C(C)C2CCCC2C1(C)C | O=S1(=O)CNc2conc21 | 204.207 | 42.9656 | -0.7835 | 6 | 1 | 21 | 83.64 |
CC1C2CC1N=C1SC=C(C)N1O2 | CC1=CSC2=NC3CC(ON12)C3C | false | CC1CCC2CC3CC(CC12)C3C | C1=CN2OC3CC(C3)N=C2S1 | 196.275 | 53.064 | 1.9747 | 4 | 0 | 25 | 24.83 |
CC(C)(C)OC1=NC(N)=C(S1)C=O | CC(C)(C)Oc1nc(N)c(C=O)s1 | false | CCC1CC(CC(C)(C)C)CC1C | c1cscn1 | 200.263 | 52.2949 | 1.7151 | 5 | 1 | 25 | 65.21 |
OC12CC3(CCC1N3)C1=NSC=C21 | OC12CC3(CCC1N3)c1nscc12 | false | CC12CC3(CCC1C3)C1CCCC12 | c1snc2c1C1CC23CCC1N3 | 194.259 | 48.4635 | 0.6953 | 4 | 2 | 23 | 45.15 |
NC(=S)NC=CC1(CCCC1)C#N | N#CC1(C=CNC(N)=S)CCCC1 | false | CCC1(CCCC(C)C)CCCC1 | C1CCCC1 | 195.291 | 55.5751 | 1.41728 | 2 | 2 | 26 | 61.84 |
CC1N(C=N)C(=O)COCS1(=O)=O | CC1N(C=N)C(=O)COCS1(=O)=O | true | CCC1C(C)CCCC(C)(C)C1C | O=C1COCS(=O)(=O)CN1 | 206.223 | 44.8305 | -0.82943 | 5 | 1 | 23 | 87.53 |
CN1OS(=O)(=O)C(=CC=O)N=C1C | CC1=NC(=CC=O)S(=O)(=O)ON1C | false | CCCC1CC(C)C(C)CC1(C)C | C=C1N=CNOS1(=O)=O | 204.207 | 45.0238 | -0.3481 | 6 | 0 | 21 | 76.04 |
CC(N)C=CC1NCC2=C1SC=C2 | CC(N)C=CC1NCc2ccsc21 | false | CC(C)CCC1CCC2CCCC21 | c1cc2c(s1)CNC2 | 194.303 | 56.6891 | 1.7958 | 3 | 2 | 27 | 38.05 |
CCCC(N=CNO)C1=CSC=C1 | CCCC(N=CNO)c1ccsc1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 198.291 | 55.3822 | 2.5964 | 3 | 2 | 27 | 44.62 |
CCCC1=C(N)SC(=NO)N1CC | CCCc1c(N)sc(=NO)n1CC | false | CCCC1C(C)CC(CC)C1CC | N=c1[nH]ccs1 | 201.295 | 53.7399 | 1.3941 | 5 | 2 | 28 | 63.54 |
COC(CCN)CCNNC(N)=S | COC(CCN)CCNNC(N)=S | true | CCCC(CC)CCCCC(C)C | 206.315 | 57.0092 | -0.9219 | 4 | 4 | 31 | 85.33 | |
NC(=O)C#CC1=CSC2=C1ON=N2 | NC(=O)C#Cc1csc2nnoc12 | false | CC(C)CCC1CCC2CCCC21 | c1cc2onnc2s1 | 193.187 | 45.7534 | 0.1211 | 5 | 1 | 16 | 82.01 |
S=C1NC2C3CCC(N1)C3C2C#N | N#CC1C2NC(=S)NC3CCC2C31 | false | CCC1C2CC(C)CC3CCC2C31 | S=C1NC2CC3C(CCC23)N1 | 193.275 | 51.7624 | 0.38088 | 2 | 2 | 24 | 47.85 |
CC=CCON1C(=N)SC(C)=C1C | CC=CCOn1c(C)c(C)sc1=N | false | CCCCCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 198.291 | 53.8987 | 1.65061 | 4 | 1 | 27 | 38.01 |
C1CN1C1C=NOC1C1=CC=NS1 | C1=NOC(c2ccns2)C1N1CC1 | false | C1CCC(C2CCCC2C2CC2)C1 | C1=NOC(c2ccns2)C1N1CC1 | 195.247 | 49.793 | 0.8844 | 5 | 0 | 22 | 37.49 |
CN(C)C(C#N)C1=CSN=C1NO | CN(C)C(C#N)c1csnc1NO | false | CCC1CCCC1C(CC)C(C)C | c1cnsc1 | 198.251 | 49.5642 | 1.07048 | 6 | 2 | 23 | 72.18 |
O=S1(=O)C2C3CC3C11NCC3C2C13 | O=S1(=O)C2C3CC3C13NCC1C2C13 | false | CC1(C)C2C3CC3C13CCC1C2C13 | O=S1(=O)C2C3CC3C13NCC1C2C13 | 197.259 | 45.5085 | -0.4052 | 3 | 1 | 24 | 46.17 |
NCC1(CNC1)OC1=C(N)SC=N1 | NCC1(Oc2ncsc2N)CNC1 | false | CCC1(CC2CCCC2C)CCC1 | c1nc(OC2CNC2)cs1 | 200.267 | 51.8095 | -0.5952 | 6 | 3 | 25 | 86.19 |
CNS(=O)(=O)OC1=NCCCCN1 | CNS(=O)(=O)OC1=NCCCCN1 | true | CCC(C)(C)CC1CCCCCC1 | C1=NCCCCN1 | 207.255 | 48.6032 | -0.7934 | 5 | 2 | 26 | 79.79 |
CC1COC(=CNC(N)=S)C1C=O | CC1COC(=CNC(N)=S)C1C=O | true | CCC1C(C)CCC1CCC(C)C | C=C1CCCO1 | 200.263 | 52.6741 | 0.1424 | 3 | 2 | 25 | 64.35 |
NC1=C(NCCCNC=O)C=CS1 | Nc1sccc1NCCCNC=O | false | CCCCCCCC1CCCC1C | c1ccsc1 | 199.279 | 55.9048 | 0.8783 | 4 | 3 | 26 | 67.15 |
CC(C)OCC1C2C=CS(=O)(=O)N12 | CC(C)OCC1C2C=CS(=O)(=O)N21 | false | CC(C)CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2CN21 | 203.263 | 48.5628 | 0.3213 | 3 | 0 | 26 | 46.38 |
CC1(OCC1O)C1=CN=CC(Cl)=C1 | CC1(c2cncc(Cl)c2)OCC1O | false | CC1CCCC(C2(C)CCC2C)C1 | c1cncc(C2CCO2)c1 | 199.637 | 48.5578 | 1.3413 | 3 | 1 | 23 | 42.35 |
CS(=O)(=O)OCC(N)C(=O)NN=C | C=NNC(=O)C(N)COS(C)(=O)=O | false | CCCC(C)C(C)CCC(C)(C)C | 209.227 | 46.4629 | -1.9783 | 6 | 2 | 24 | 110.85 | |
NCC1(CC#C)N(O)C(=S)NC1=C | C#CCC1(CN)C(=C)NC(=S)N1O | false | CCCC1(CC)C(C)CC(C)C1C | C=C1CNC(=S)N1 | 197.263 | 53.7346 | -0.1998 | 3 | 3 | 24 | 61.52 |
CC1(CCONC(N)=S)CN1C=O | CC1(CCONC(N)=S)CN1C=O | true | CCC1CC1(C)CCCCC(C)C | C1CN1 | 203.267 | 51.6651 | -0.628 | 3 | 2 | 26 | 67.36 |
CC12NC1C=CC2=CNS(N)(=O)=O | CC12NC1C=CC2=CNS(N)(=O)=O | true | CC(C)(C)CCC1CCC2CC12C | C=C1C=CC2NC12 | 201.251 | 48.7946 | -1.0363 | 3 | 3 | 24 | 94.13 |
CC1OC1C=C(CS(N)(=O)=O)C#C | C#CC(=CC1OC1C)CS(N)(=O)=O | false | CCC(CC1CC1C)CC(C)(C)C | C1CO1 | 201.247 | 49.2252 | -0.3782 | 3 | 1 | 24 | 72.69 |
CCCC1(C(C)C1(C)O)S(N)(=O)=O | CCCC1(S(N)(=O)=O)C(C)C1(C)O | false | CCCC1(C(C)(C)C)C(C)C1(C)C | C1CC1 | 207.295 | 50.534 | 0.2145 | 3 | 2 | 30 | 80.39 |
OC1=CSC(N=CNOC2CC2)=N1 | Oc1csc(N=CNOC2CC2)n1 | false | CC1CCC(CCCCC2CC2)C1 | C(=Nc1nccs1)NOC1CC1 | 199.235 | 49.1735 | 1.1921 | 5 | 2 | 22 | 66.74 |
CC#CC=C(C=CC#C)S(O)(=O)=O | C#CC=CC(=CC#CC)S(=O)(=O)O | false | CCCCC(CCCC)C(C)(C)C | 196.227 | 51.0546 | 0.9708 | 2 | 1 | 21 | 54.37 | |
CC1(CN=CN2C(=O)SN=C12)C=C | C=CC1(C)CN=Cn2c1nsc2=O | false | CCC1(C)CCCC2C(C)CCC21 | O=c1snc2n1C=NCC2 | 195.247 | 52.68 | 0.6385 | 5 | 0 | 22 | 47.25 |
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