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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2CN(C1C)C(C)S(=O)(=O)C2 | CC1C2CN(C1C)C(C)S(=O)(=O)C2 | true | CC1C2CC(C1C)C(C)C(C)(C)C2 | O=S1(=O)CC2CCN(C2)C1 | 203.307 | 52.0708 | 0.7172 | 3 | 0 | 30 | 37.38 |
CC1=C(CN)N(O)C2=C1N=C(N)S2 | Cc1c(CN)n(O)c2sc(N)nc12 | false | CCC1C(C)C2CC(C)CC2C1C | c1cc2ncsc2[nH]1 | 198.251 | 51.8353 | 0.68442 | 6 | 3 | 23 | 90.09 |
OCC1=NSN=C1C=COCC#N | N#CCOC=Cc1nsnc1CO | false | CCCCCCC1CCCC1CC | c1cnsn1 | 197.219 | 46.4308 | 0.54128 | 6 | 1 | 20 | 79.03 |
COC1=C2NC3CC3OC2=C(C)S1 | COc1sc(C)c2c1NC1CC1O2 | false | CCC1CC(C)C2CC3CC3CC12 | c1scc2c1NC1CC1O2 | 197.259 | 52.0517 | 2.01032 | 4 | 1 | 24 | 30.49 |
NCC(=C)CCC1CCOS1(=O)=O | C=C(CN)CCC1CCOS1(=O)=O | false | CCC(C)CCC1CCCC1(C)C | O=S1(=O)CCCO1 | 205.279 | 50.7052 | 0.4002 | 4 | 1 | 28 | 69.39 |
CC#CCOC1=NC(N)=C(CN)S1 | CC#CCOc1nc(N)c(CN)s1 | false | CCCCCC1CC(C)C(CC)C1 | c1cscn1 | 197.263 | 53.3628 | 0.5861 | 5 | 2 | 24 | 74.16 |
CC(C)(NC(N)=S)C=COCC=O | CC(C)(C=COCC=O)NC(N)=S | false | CCCCCCC(C)(C)CC(C)C | 202.279 | 55.1561 | 0.3274 | 3 | 2 | 27 | 64.35 | |
CN1SC2=NN=CCC(=C)C2=C1N | C=C1CC=NN=C2SN(C)C(N)=C12 | false | CC1CC2CCCCC(C)C2C1C | C=C1CC=NN=C2SNC=C12 | 194.263 | 56.2514 | 1.0945 | 5 | 1 | 23 | 53.98 |
COC1C=CC2=CN3SC=NC3=C12 | COC1C=Cc2cn3scnc3c21 | false | CCC1CCC2CC3CCCC3C12 | C1=Cc2cn3scnc3c2C1 | 192.243 | 51.853 | 2.1101 | 4 | 0 | 21 | 26.53 |
CCC1=C(N)SC(=N1)C(C)(N)CC | CCc1nc(C(C)(N)CC)sc1N | false | CCC1CC(C(C)(C)CC)CC1C | c1cscn1 | 199.323 | 57.7348 | 1.8716 | 4 | 2 | 30 | 64.93 |
CS(=O)(=O)C1CC(CO)(C1)C1CO1 | CS(=O)(=O)C1CC(CO)(C2CO2)C1 | false | CCC1(C2CC2)CC(C(C)(C)C)C1 | C1CC(C2CO2)C1 | 206.263 | 47.1246 | -0.4291 | 4 | 1 | 27 | 66.9 |
CON1C2(C)CC2C(C)(O)S1(=O)=O | CON1C2(C)CC2C(C)(O)S1(=O)=O | true | CCC1C2(C)CC2C(C)(C)C1(C)C | O=S1(=O)CC2CC2N1 | 207.251 | 44.9036 | -0.3197 | 4 | 1 | 26 | 66.84 |
CN=C1NCC2=C1N(C)S(=O)(=O)C2 | CN=C1NCC2=C1N(C)S(=O)(=O)C2 | true | CCC1CCC2CC(C)(C)C(C)C12 | N=C1NCC2=C1NS(=O)(=O)C2 | 201.251 | 49.9375 | -0.8528 | 3 | 1 | 24 | 61.77 |
CC(C)C1=CC(NS(=O)(=O)N1)C#C | C#CC1C=C(C(C)C)NS(=O)(=O)N1 | false | CCC1CC(C(C)C)CC(C)(C)C1 | O=S1(=O)NC=CCN1 | 200.263 | 50.7332 | -0.0343 | 2 | 2 | 25 | 58.2 |
CC=NN=C1OC2=C(S1)C=CC2N | CC=NN=c1oc2c(s1)C=CC2N | false | CCCCC1CC2CCC(C)C2C1 | N=c1oc2c(s1)C=CC2 | 195.247 | 52.2764 | 1.2741 | 5 | 1 | 22 | 63.88 |
C=CC1=C(C=CS1)C1CNC1C#N | C=Cc1sccc1C1CNC1C#N | false | CCC1CCCC1C1CCC1CC | c1cc(C2CNC2)cs1 | 190.271 | 54.5547 | 1.97008 | 3 | 1 | 23 | 35.82 |
CC1=CC2C3C=CC1(C2=O)S3(=O)=O | CC1=CC2C(=O)C13C=CC2S3(=O)=O | false | CC1CC2C3CCC1(C2C)C3(C)C | O=C1C2C=CC13C=CC2S3(=O)=O | 196.227 | 46.8328 | 0.2372 | 3 | 0 | 21 | 51.21 |
NCC1(COC1)OC1=NSC(N)=C1 | NCC1(Oc2cc(N)sn2)COC1 | false | CCC1(CC2CCC(C)C2)CCC1 | c1cc(OC2COC2)ns1 | 201.251 | 49.7588 | -0.1682 | 6 | 2 | 24 | 83.39 |
COCCCC1CS(=O)(=O)C2CC12 | COCCCC1CS(=O)(=O)C2CC12 | true | CCCCCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2CC21 | 204.291 | 50.2818 | 0.8461 | 3 | 0 | 29 | 43.37 |
NC1=NOC2=C1C(Cl)=C(CCO)S2 | Nc1noc2sc(CCO)c(Cl)c12 | false | CCCC1CC2CCC(C)C2C1C | c1cc2cnoc2s1 | 218.665 | 52.0982 | 1.6597 | 5 | 2 | 20 | 72.28 |
CC(C)=COCCC1=NSC=C1N | CC(C)=COCCc1nscc1N | false | CC(C)CCCCC1CCCC1C | c1cnsc1 | 198.291 | 55.6134 | 2.2081 | 4 | 1 | 27 | 48.14 |
CC(=O)CCC=CNC(=S)NN=C | C=NNC(=S)NC=CCCC(C)=O | false | CCCC(C)CCCCCC(C)C | 199.279 | 57.4734 | 0.949 | 3 | 2 | 26 | 53.49 | |
OC1CCC2C(CCS2(=O)=O)NC1 | O=S1(=O)CCC2NCC(O)CCC21 | false | CC1CCC2CCC(C)(C)C2CC1 | O=S1(=O)CCC2NCCCCC21 | 205.279 | 49.2233 | -0.7136 | 4 | 2 | 28 | 66.4 |
CCC#CC(CC1=CN=NS1)=NN | CCC#CC(Cc1cnns1)=NN | false | CCCCC(CC)CC1CCCC1 | c1csnn1 | 194.263 | 53.3024 | 0.8087 | 5 | 1 | 23 | 64.16 |
CC12OC3=C(O)C1=C(S3)C1CC2N1 | CC12Oc3sc(c1c3O)C1CC2N1 | false | CC1C2CC3C4CC(C4)C(C)(C2)C13 | c1c2sc3c1C(O2)C1CC3N1 | 195.243 | 48.2455 | 1.4779 | 4 | 2 | 22 | 41.49 |
CCC1=C(N=C(NC)OC)N=CS1 | CCc1scnc1N=C(NC)OC | false | CCC(CC)CC1CCCC1CC | c1cscn1 | 199.279 | 54.6557 | 1.5588 | 4 | 1 | 26 | 46.51 |
CC(C)C1NCS(=O)(=O)C=NN=C1 | CC(C)C1C=NN=CS(=O)(=O)CN1 | false | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)C=NN=CCNC1 | 203.267 | 52.5325 | 0.0006 | 5 | 1 | 26 | 70.89 |
CN1NCC2=C(CNN2C1=S)C=O | CN1NCC2=C(C=O)CNN2C1=S | false | CCC1CCC2C(C)C(C)CCC12 | S=C1NNCC2=CCNN12 | 198.251 | 51.2954 | -1.0055 | 4 | 2 | 23 | 47.61 |
CC1=C(N=CS1)C1CC2=CON=C12 | Cc1scnc1C1Cc2conc21 | false | CC1CCCC1C1CC2CCCC21 | c1nc(C2Cc3conc32)cs1 | 192.243 | 48.901 | 2.12752 | 4 | 0 | 21 | 38.92 |
CC1=C2C3NC(C=C3)C2NS1(=O)=O | CC1=C2C3C=CC(N3)C2NS1(=O)=O | false | CC1C2C3CCC(C3)C2CC1(C)C | O=S1(=O)C=C2C3C=CC(N3)C2N1 | 198.247 | 48.3952 | -0.5278 | 3 | 2 | 23 | 58.2 |
NC1=NSC2=C1OC=C2COC=O | Nc1nsc2c(COC=O)coc12 | false | CCCCC1CCC2C(C)CCC12 | c1cc2sncc2o1 | 198.203 | 47.1514 | 1.1445 | 6 | 1 | 19 | 78.35 |
C=C1CC(NCCNS1(=O)=O)C#N | C=C1CC(C#N)NCCNS1(=O)=O | false | CCC1CCCCC(C)(C)C(C)C1 | C=C1CCNCCNS1(=O)=O | 201.251 | 48.0832 | -0.69502 | 4 | 2 | 24 | 81.99 |
OS(=O)(=O)C1CC(=O)C2(CC2)C1=C | C=C1C(S(=O)(=O)O)CC(=O)C12CC2 | false | CC1CC(C(C)(C)C)C(C)C12CC2 | C=C1CCC(=O)C12CC2 | 202.231 | 45.7676 | 0.552 | 3 | 1 | 23 | 71.44 |
C=CC1CC2CN1C1=C(C2)N=NS1 | C=CC1CC2Cc3nnsc3N1C2 | false | CCC1CC2CC3CCCC3C1C2 | C1CN2CC1Cc1nnsc12 | 193.275 | 53.051 | 1.4751 | 4 | 0 | 24 | 29.02 |
O=S1(=O)OC=CC2CNC1(C2)C#N | N#CC12CC(C=COS1(=O)=O)CN2 | false | CCC12CCC(CCCC1(C)C)C2 | O=S1(=O)OC=CC2CNC1C2 | 200.219 | 43.5985 | -0.31052 | 5 | 1 | 21 | 79.19 |
CC=CC(C)OS(=O)(=O)C#CC#N | CC=CC(C)OS(=O)(=O)C#CC#N | true | CCCCC(C)(C)CC(C)CCC | 199.231 | 47.6698 | 0.78188 | 4 | 0 | 22 | 67.16 | |
CCNC1=CN2C=CC=CC2=C1Cl | CCNc1cn2ccccc2c1Cl | false | CCCC1CC2CCCCC2C1C | c1ccn2cccc2c1 | 194.665 | 56.5707 | 3.0245 | 2 | 1 | 24 | 16.44 |
CS(=O)(=O)CC1(O)C=CC(C=C)=C1 | C=CC1=CC(O)(CS(C)(=O)=O)C=C1 | false | CCC1CCC(C)(CC(C)(C)C)C1 | C1=CCC=C1 | 200.259 | 52.0806 | 0.4443 | 3 | 1 | 25 | 54.37 |
CN1CC1C(CC1=CC=CS1)C=C | C=CC(Cc1cccs1)C1CN1C | false | CCC(CC1CCCC1)C1CC1C | c1csc(CCC2CN2)c1 | 193.315 | 58.128 | 2.4068 | 2 | 0 | 28 | 3.01 |
CC1(CN1)C(=O)N1CC2CN2C1=S | CC1(C(=O)N2CC3CN3C2=S)CN1 | false | CC1C2CC2CC1C(C)C1(C)CC1 | O=C(C1CN1)N1CC2CN2C1=S | 197.263 | 51.2127 | -0.8404 | 3 | 1 | 24 | 45.26 |
C=CC1C2NN=C(C12)C1=CN=NS1 | C=CC1C2NN=C(c3cnns3)C12 | false | CCC1C2CCC(C3CCCC3)C12 | c1nnsc1C1=NNC2CC12 | 192.247 | 50.5467 | 0.646 | 5 | 1 | 21 | 50.17 |
NCC1=C(Cl)C(Cl)=C(C#C)N1N=C | C#Cc1c(Cl)c(Cl)c(CN)n1N=C | false | CCC1C(C)C(C)C(CC)C1CC | c1cc[nH]c1 | 216.071 | 55.2254 | 1.6986 | 3 | 1 | 20 | 43.31 |
CON=CC1=NCC=CS(=O)(=O)N1 | CON=CC1=NCC=CS(=O)(=O)N1 | true | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)C=CCN=CN1 | 203.223 | 48.9985 | -0.5362 | 5 | 1 | 22 | 80.12 |
OCC(OC(=O)S(=O)(=O)C=C)C#C | C#CC(CO)OC(=O)S(=O)(=O)C=C | false | CCC(CC)CC(C)C(C)(C)CC | 204.203 | 45.3046 | -0.3246 | 5 | 1 | 21 | 80.67 | |
CC(CO)CN1OS(=O)(=O)CC1=N | CC(CO)CN1OS(=O)(=O)CC1=N | true | CCC(C)CC1CC(C)(C)CC1C | N=C1CS(=O)(=O)ON1 | 208.239 | 45.5543 | -0.83093 | 5 | 2 | 25 | 90.69 |
OCC(C#C)C1OCOCS1(=O)=O | C#CC(CO)C1OCOCS1(=O)=O | false | CCC(CC)C1CCCCC1(C)C | O=S1(=O)COCOC1 | 206.219 | 44.0206 | -1.0692 | 5 | 1 | 23 | 72.83 |
OC1CNCC2=C1C1=CSN=C1C2 | OC1CNCC2=C1c1csnc1C2 | false | CC1CCCC2CC3CCCC3C12 | c1snc2c1C1=C(CNCC1)C2 | 194.259 | 51.6145 | 0.4169 | 4 | 2 | 23 | 45.15 |
CCC(N)C1(C)C=CC2=C1SN=C2 | CCC(N)C1(C)C=Cc2cnsc21 | false | CCC(C)C1(C)CCC2CCCC21 | C1=Cc2cnsc2C1 | 194.303 | 56.7664 | 2.1649 | 3 | 1 | 27 | 38.91 |
CN1C=C2C=COC3CC23NC1=S | CN1C=C2C=COC3CC23NC1=S | true | CC1CC2CCCC3CC23CC1C | S=C1NC=C2C=COC3CC23N1 | 194.259 | 52.9407 | 0.7452 | 2 | 1 | 23 | 24.5 |
OCC=C1CC2=C(O)SN=C2C1O | OCC=C1Cc2c(nsc2O)C1O | false | CCCC1CC2C(C)CCC2C1C | C=C1Cc2csnc2C1 | 199.231 | 47.6114 | 0.3569 | 5 | 3 | 22 | 73.58 |
CC1=C(C=O)C(C)(NC(=S)N1)C=C | C=CC1(C)NC(=S)NC(C)=C1C=O | false | CCC1C(C)CC(C)CC1(C)CC | S=C1NC=CCN1 | 196.275 | 56.2354 | 0.8817 | 2 | 2 | 25 | 41.13 |
CNNC(=S)N(CC#C)C(=N)CO | C#CCN(C(=N)CO)C(=S)NNC | false | CCCC(C)C(CCC)C(C)CC | 200.267 | 55.1449 | -1.09993 | 4 | 4 | 25 | 71.38 | |
O=C1CN2C1CC1CCNN1C2=S | O=C1CN2C(=S)N3NCCC3CC12 | false | CC1CC2C(C)C3CCCC3CC12 | O=C1CN2C(=S)N3NCCC3CC12 | 197.263 | 50.9627 | -0.4928 | 3 | 1 | 24 | 35.58 |
NC1C(CC2=NSC=C2)C1C(N)=O | NC(=O)C1C(N)C1Cc1ccsn1 | false | CC(C)C1C(C)C1CC1CCCC1 | c1cc(CC2CC2)ns1 | 197.263 | 49.9678 | -0.2558 | 4 | 2 | 24 | 82 |
CCC(CCO)C1=C(NC)N=CS1 | CCC(CCO)c1scnc1NC | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 200.307 | 56.3955 | 2.0608 | 4 | 2 | 29 | 45.15 |
CNC(=S)NCCN(C)N=CC#N | CNC(=S)NCCN(C)N=CC#N | true | CCCCC(C)CCCC(C)CC | 199.283 | 56.3954 | -0.47852 | 4 | 2 | 26 | 63.45 | |
CC=NN(CC#CC)S(=O)(=O)NN | CC#CCN(N=CC)S(=O)(=O)NN | false | CCCCC(CCC)C(C)(C)CC | 204.255 | 50.5649 | -0.9745 | 4 | 2 | 25 | 87.79 | |
CCC1=NC(N)=C(S1)C(C)CNC | CCc1nc(N)c(C(C)CNC)s1 | false | CCCC(C)C1CC(CC)CC1C | c1cscn1 | 199.323 | 58.2461 | 1.6106 | 4 | 2 | 30 | 50.94 |
CN1C2CNC2C2CC1S(=O)(=O)O2 | CN1C2CNC2C2CC1S(=O)(=O)O2 | true | CC1C2CCC2C2CC1C(C)(C)C2 | O=S1(=O)OC2CC1NC1CNC12 | 204.251 | 45.5395 | -1.283 | 5 | 1 | 25 | 58.64 |
OC12CC1N(CC2)N1CCS1(=O)=O | O=S1(=O)CCN1N1CCC2(O)CC12 | false | CC1(C)CCC1C1CCC2(C)CC12 | O=S1(=O)CCN1N1CCC2CC21 | 204.251 | 45.1706 | -1.2441 | 4 | 1 | 25 | 60.85 |
CCC1C(C)=CCS(=O)(=O)C11CN1 | CCC1C(C)=CCS(=O)(=O)C12CN2 | false | CCC1C(C)CCC(C)(C)C12CC2 | O=S1(=O)CC=CCC12CN2 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 56.08 |
CC1=C2C=C(CC(=O)C=NN=C2)S1 | Cc1sc2cc1C=NN=CC(=O)C2 | false | CC1CCCCC2CC(C1)CC2C | O=C1C=NN=Cc2csc(c2)C1 | 192.243 | 53.853 | 1.58642 | 4 | 0 | 21 | 41.79 |
OC1=CSC(C2CO2)=C1C=CC=C | C=CC=Cc1c(O)csc1C1CO1 | false | CCCCC1C(C)CCC1C1CC1 | c1csc(C2CO2)c1 | 194.255 | 53.9078 | 2.7242 | 3 | 1 | 23 | 32.76 |
NC1=CC(OCC(=NO)C#C)=NS1 | C#CC(COc1cc(N)sn1)=NO | false | CCC(CC)CCC1CCC(C)C1 | c1cnsc1 | 197.219 | 50.0759 | 0.5675 | 6 | 2 | 20 | 80.73 |
CC1(C)COC(CN(N)C(N)=S)O1 | CC1(C)COC(CN(N)C(N)=S)O1 | true | CC(C)C(C)CC1CCC(C)(C)C1 | C1COCO1 | 205.283 | 52.5828 | -0.4428 | 4 | 2 | 28 | 73.74 |
OCCCCC1=C(N=NS1)C1CN1 | OCCCCc1snnc1C1CN1 | false | CCCCCC1CCCC1C1CC1 | c1snnc1C1CN1 | 199.279 | 50.6765 | 0.4974 | 5 | 2 | 26 | 67.95 |
O=S1(=O)C(COCC2CCN12)C#N | N#CC1COCC2CCN2S1(=O)=O | false | CCC1CCCC2CCC2C1(C)C | O=S1(=O)CCOCC2CCN21 | 202.235 | 44.2508 | -0.68712 | 4 | 0 | 23 | 70.4 |
CCN1CC2=C(C(N)=NS2)C(=O)C1 | CCN1CC(=O)c2c(N)nsc2C1 | false | CCC1CC(C)C2C(C)CCC2C1 | O=C1CNCc2sncc21 | 197.263 | 51.8079 | 0.7435 | 5 | 1 | 24 | 59.22 |
CNS(=O)(=O)C1C(CN)OC1C=C | C=CC1OC(CN)C1S(=O)(=O)NC | false | CCC1CC(CC)C1C(C)(C)CC | C1COC1 | 206.267 | 49.6799 | -1.1837 | 4 | 2 | 27 | 81.42 |
CC=C1CC2=C(SC(C)=N2)S1(=O)=O | CC=C1Cc2nc(C)sc2S1(=O)=O | false | CCC1CC2CC(C)CC2C1(C)C | C=C1Cc2ncsc2S1(=O)=O | 215.299 | 51.4978 | 1.68512 | 4 | 0 | 22 | 47.03 |
CC1C=C(N(N)C=N)N(C)S1(=O)=O | CC1C=C(N(N)C=N)N(C)S1(=O)=O | true | CCC(C)C1CC(C)C(C)(C)C1C | O=S1(=O)CC=CN1 | 204.255 | 49.0379 | -0.72573 | 4 | 2 | 25 | 90.49 |
NC1=NSC2=C1NC(CO2)C1CN1 | Nc1nsc2c1NC(C1CN1)CO2 | false | CC1CCC2CCC(C3CC3)CC12 | c1nsc2c1NC(C1CN1)CO2 | 198.251 | 51.2228 | -0.13 | 6 | 3 | 23 | 82.11 |
O=C1SC2=C(S1)C1CC1C=NNC2 | O=c1sc2c(s1)C1CC1C=NNC2 | false | CC1CC2CCCCC3CC3C2C1 | O=c1sc2c(s1)C1CC1C=NNC2 | 212.299 | 54.6457 | 1.3623 | 5 | 1 | 21 | 41.46 |
CCC(CC1=CC=C(N)S1)C(C)O | CCC(Cc1ccc(N)s1)C(C)O | false | CCC(CC1CCC(C)C1)C(C)C | c1ccsc1 | 199.319 | 57.8972 | 2.2798 | 3 | 2 | 30 | 46.25 |
CNC1=C(OC(C)=O)C=C(S1)C#N | CNc1sc(C#N)cc1OC(C)=O | false | CCC1CC(CC)C(CC(C)C)C1 | c1ccsc1 | 196.231 | 49.8897 | 1.58678 | 5 | 1 | 21 | 62.12 |
NC(=S)NC1=NC(=C)C2NC2C1O | C=C1N=C(NC(N)=S)C(O)C2NC12 | false | CC(C)CC1CC(C)C2CC2C1C | C=C1N=CCC2NC12 | 198.251 | 53.2146 | -1.5533 | 4 | 4 | 23 | 92.58 |
NC1(CNNC(=S)NC1=C)C1CC1 | C=C1NC(=S)NNCC1(N)C1CC1 | false | CC1CCCC(C)(C2CC2)C(C)C1 | C=C1NC(=S)NNCC1C1CC1 | 198.295 | 55.6545 | -0.4101 | 3 | 4 | 27 | 62.11 |
N#CC1=CC=C2N1CC1=C2SC=N1 | N#Cc1ccc2n1Cc1ncsc1-2 | false | CCC1CCC2C3CCCC3CC12 | c1cc2n(c1)Cc1ncsc1-2 | 187.227 | 49.357 | 1.84498 | 4 | 0 | 18 | 41.61 |
CC=CC1N2C(CCC2=O)S1(=O)=O | CC=CC1N2C(=O)CCC2S1(=O)=O | false | CCCC1C2C(C)CCC2C1(C)C | O=C1CCC2N1CS2(=O)=O | 201.247 | 47.3898 | 0.2655 | 3 | 0 | 24 | 54.45 |
CC(=C)C1=NC(=CS1)C1=COCO1 | C=C(C)c1nc(C2=COCO2)cs1 | false | CC(C)C1CCC(C2CCCC2)C1 | C1=C(c2cscn2)OCO1 | 195.243 | 51.836 | 2.4789 | 4 | 0 | 22 | 31.35 |
CS(=O)(=O)C1CC1(OC(N)=N)C=O | CS(=O)(=O)C1CC1(C=O)OC(=N)N | false | CCC1(CC(C)C)CC1C(C)(C)C | C1CC1 | 206.223 | 45.0429 | -1.34893 | 5 | 2 | 23 | 110.31 |
COCC1(CS(=O)(=O)C1)NCCO | COCC1(NCCO)CS(=O)(=O)C1 | false | CCCCC1(CCC)CC(C)(C)C1 | O=S1(=O)CCC1 | 209.267 | 48.3493 | -1.6181 | 5 | 2 | 28 | 75.63 |
CN1CS(=O)(=O)C2=NN=CNCC12 | CN1CS(=O)(=O)C2=NN=CNCC21 | false | CC1CC(C)(C)C2CCCCCC12 | O=S1(=O)CNC2CNC=NN=C21 | 202.239 | 49.2675 | -1.3823 | 6 | 1 | 23 | 74.13 |
CC1OC(=O)C(C#C)S(=O)(=O)C1C | C#CC1C(=O)OC(C)C(C)S1(=O)=O | false | CCC1C(C)CC(C)C(C)C1(C)C | O=C1CS(=O)(=O)CCO1 | 202.231 | 46.5568 | -0.2632 | 4 | 0 | 23 | 60.44 |
CC1=C(Cl)C=C2OC3OC=CC3N12 | Cc1c(Cl)cc2n1C1C=COC1O2 | false | CC1CC2CC3CCCC3C2C1C | C1=CC2C(O1)Oc1cccn12 | 197.621 | 47.857 | 2.25342 | 3 | 0 | 21 | 23.39 |
CN(C)C(=S)N(NC=N)C(=C)C=C | C=CC(=C)N(NC=N)C(=S)N(C)C | false | CCCC(C(C)CC)C(C)C(C)C | 198.295 | 59.3804 | 0.94627 | 2 | 2 | 27 | 42.36 | |
OCC1=NC2=C(OC=CN2)C=C1Cl | OCc1nc2c(cc1Cl)OC=CN2 | false | CCC1CC2CCCCC2CC1C | C1=COc2cccnc2N1 | 198.609 | 48.5605 | 1.5028 | 4 | 2 | 20 | 54.38 |
CC1C(C)C(C1C)N1SN=NC1=N | CC1C(C)C(n2snnc2=N)C1C | false | CC1CCCC1C1C(C)C(C)C1C | N=c1nnsn1C1CCC1 | 198.295 | 50.2827 | 1.28207 | 5 | 1 | 27 | 54.56 |
CN1C(=S)NC2(CC12CC=O)C#N | CN1C(=S)NC2(C#N)CC12CC=O | false | CCCC12CC1(CC)CC(C)C2C | S=C1NC2CC2N1 | 195.247 | 49.8697 | -0.19982 | 3 | 1 | 22 | 56.13 |
CCC(OC1=C(N)SC(=O)N1)C#N | CCC(C#N)Oc1[nH]c(=O)sc1N | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ccs1 | 199.235 | 49.6721 | 0.69958 | 5 | 2 | 22 | 91.9 |
CC(=CN=C1SNC=C1C)C(O)=O | CC(=CN=c1s[nH]cc1C)C(=O)O | false | CC(C)C(C)CCC1CCCC1C | N=c1cc[nH]s1 | 198.247 | 50.3625 | 1.27372 | 3 | 2 | 23 | 65.45 |
S=C1NC2C3C4CNCC4=CC23N1 | S=C1NC2C3C4CNCC4=CC23N1 | true | CC1CC2C3C4CCCC4CC23C1 | S=C1NC2C3C4CNCC4=CC23N1 | 193.275 | 53.3211 | -0.6393 | 2 | 3 | 24 | 36.09 |
CCNC(C)C1CC(C)NC(=S)N1 | CCNC(C)C1CC(C)NC(=S)N1 | true | CCCC(C)C1CC(C)CC(C)C1 | S=C1NCCCN1 | 201.339 | 59.8751 | 0.6093 | 2 | 3 | 32 | 36.09 |
CC(NN)=NOCC1=NSC=C1C | CC(=NOCc1nscc1C)NN | false | CCC(C)CCCC1CCCC1C | c1cnsc1 | 200.267 | 52.0721 | 0.76482 | 5 | 2 | 25 | 72.53 |
CC1=NN2CC2C2=C1OC(S2)=NN | CC1=NN2CC2c2sc(=NN)oc21 | false | CCC1CC2C(C)CC3CC3C2C1 | N=c1oc2c(s1)C1CN1N=C2 | 196.235 | 47.9934 | 0.2098 | 6 | 1 | 21 | 66.89 |
ClC1=CN=CC=C1C12CN1N=CC2 | Clc1cnccc1C12CC=NN1C2 | false | CC1CCCCC1C12CCCC1C2 | C1=NN2CC2(c2ccncc2)C1 | 193.637 | 50.74 | 1.6354 | 3 | 0 | 21 | 28.26 |
CC1OCC2=C(Cl)C=NN2N2CC12 | CC1OCc2c(Cl)cnn2N2CC12 | false | CC1CCC2C1CCC(C)C1CC12 | c1cc2n(n1)N1CC1COC2 | 199.641 | 48.36 | 0.7754 | 4 | 0 | 23 | 30.06 |
C(OC1CC1)C1=NSC2=NN=CN12 | c1nnc2snc(COC3CC3)n12 | false | C1CC2CCC(CCC3CC3)C2C1 | c1nnc2snc(COC3CC3)n12 | 196.235 | 46.47 | 0.8648 | 6 | 0 | 21 | 52.31 |
CC1(N)CCNC1C1=NC(O)=CS1 | CC1(N)CCNC1c1nc(O)cs1 | false | CC1CCC(C2CCCC2(C)C)C1 | c1csc(C2CCCN2)n1 | 199.279 | 51.7319 | 0.6005 | 5 | 3 | 26 | 71.17 |
CON1C(N)=NC2=C1C(O)=C(C)S2 | COn1c(N)nc2sc(C)c(O)c21 | false | CCC1C(C)CC2CC(C)C(C)C21 | c1nc2sccc2[nH]1 | 199.235 | 50.9282 | 0.75242 | 6 | 2 | 22 | 73.3 |
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