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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1NC=C(COS1(=O)=O)C#C | C#CC1=CNC(=NC)S(=O)(=O)OC1 | false | CCC1CCC(CC)C(C)(C)CC1 | N=C1NC=CCOS1(=O)=O | 200.219 | 48.2825 | -0.5611 | 4 | 1 | 21 | 67.76 |
NC1C=COC2=NN=C(CC#C1)S2 | NC1C#CCc2nnc(s2)OC=C1 | false | CC1CCCC2CCC(CCC1)C2 | C1#CCc2nnc(s2)OC=CC1 | 193.231 | 49.1324 | 0.3174 | 5 | 1 | 20 | 61.03 |
CNN=C1NC2=C(NCCC2C)S1 | CNN=c1[nH]c2c(s1)NCCC2C | false | CCCC1CC2CCCC(C)C2C1 | N=c1[nH]c2c(s1)NCCC2 | 198.295 | 54.8141 | 1.0304 | 4 | 3 | 27 | 52.21 |
CC1=NOC2CN(C(N)=S)C12C=O | CC1=NOC2CN(C(N)=S)C12C=O | true | CCC12C(C)CCC1CC2C(C)C | C1=NOC2CNC12 | 199.235 | 50.2684 | -0.742 | 4 | 1 | 22 | 67.92 |
N=C1NCC2(CC3=NSN=C23)C1=O | N=C1NCC2(Cc3nsnc32)C1=O | false | CC1CCC2(CC3CCCC32)C1C | N=C1NCC2(Cc3nsnc32)C1=O | 194.219 | 46.0274 | -0.51843 | 5 | 2 | 19 | 78.73 |
CC(N)C1OC2(CC2)C2=CSC=C12 | CC(N)C1OC2(CC2)c2cscc21 | false | CC(C)C1CC2(CC2)C2CCCC12 | c1scc2c1COC21CC1 | 195.287 | 52.7064 | 2.1557 | 3 | 1 | 26 | 35.25 |
CCNC(=N)C(C)(NC(N)=S)C=C | C=CC(C)(NC(N)=S)C(=N)NCC | false | CCCC(C)C(C)(CC)CC(C)C | 200.311 | 59.9265 | 0.35107 | 2 | 4 | 29 | 73.93 | |
O=S1(=O)CCC2CC1OCC=CO2 | O=S1(=O)CCC2CC1OCC=CO2 | true | CC1(C)CCC2CCCCCC1C2 | O=S1(=O)CCC2CC1OCC=CO2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
C=C1CC2CC1C=CNC(=S)NN2 | C=C1CC2CC1C=CNC(=S)NN2 | true | CC1CCCC2CC(CC1)CC2C | C=C1CC2CC1C=CNC(=S)NN2 | 195.291 | 56.7971 | 0.8172 | 2 | 3 | 26 | 36.09 |
NC1=CSN(CC2OCCO2)C1=O | Nc1csn(CC2OCCO2)c1=O | false | CC1CCC(CC2CCCC2)C1C | O=c1ccsn1CC1OCCO1 | 202.235 | 48.6834 | -0.1351 | 6 | 1 | 23 | 66.48 |
CONC(=S)NCC(O)C1CCN1 | CONC(=S)NCC(O)C1CCN1 | true | CCCC(C)CCC(C)C1CCC1 | C1CNC1 | 205.283 | 53.1599 | -1.2653 | 4 | 4 | 28 | 65.55 |
O=C1C2OC1S(=O)(=O)OC2=CC#C | C#CC=C1OS(=O)(=O)C2OC1C2=O | false | CCCC1CC(C)(C)C2CC1C2C | C=C1OS(=O)(=O)C2OC1C2=O | 200.171 | 40.5888 | -0.8425 | 5 | 0 | 17 | 69.67 |
CCNS(=O)(=O)N1CC11CNN=C1 | CCNS(=O)(=O)N1CC12C=NNC2 | false | CCCC(C)(C)C1CC12CCCC2 | C1=NNCC12CN2 | 204.255 | 48.5282 | -1.5159 | 4 | 2 | 25 | 73.57 |
CCNC(=S)NC(C)C1OC1C=O | CCNC(=S)NC(C)C1OC1C=O | true | CCCC(C)CC(C)C1CC1CC | C1CO1 | 202.279 | 53.5974 | -0.1748 | 3 | 2 | 27 | 53.66 |
OC1CCOC2C3OC3C1S2(=O)=O | O=S1(=O)C2OCCC(O)C1C1OC12 | false | CC1CCCC2C3CC3C1C2(C)C | O=S1(=O)C2CCCOC1C1OC12 | 206.219 | 41.7326 | -1.3419 | 5 | 1 | 23 | 76.13 |
CC12C(NCC=CS1(=O)=O)C2C=O | CC12C(C=O)C1NCC=CS2(=O)=O | false | CCC1C2CCCCC(C)(C)C12C | O=S1(=O)C=CCNC2CC21 | 201.247 | 47.8095 | -0.5259 | 4 | 1 | 24 | 63.24 |
OCC1=CN2C=C(Cl)C(=O)N2OC1 | O=c1c(Cl)cn2n1OCC(CO)=C2 | false | CCC1CCC2C(C1)CC(C)C2C | O=c1ccn2n1OCC=C2 | 202.597 | 46.5078 | -0.4214 | 5 | 1 | 20 | 56.39 |
CC=NN1C=C(N)C2=C1C(=O)NS2 | CC=Nn1cc(N)c2s[nH]c(=O)c21 | false | CCCC1CC(C)C2CCC(C)C12 | O=c1[nH]sc2cc[nH]c12 | 196.235 | 54.4121 | 0.8271 | 5 | 2 | 21 | 76.17 |
CC(C)S(=O)(=O)N(O)CCC1CC1 | CC(C)S(=O)(=O)N(O)CCC1CC1 | true | CC(C)C(C)(C)C(C)CCC1CC1 | C1CC1 | 207.295 | 49.8893 | 1.2159 | 3 | 1 | 30 | 57.61 |
CC(C1OCC2=CSN=C12)C(N)=O | CC(C(N)=O)C1OCc2csnc21 | false | CC(C)C(C)C1CCC2CCCC21 | c1snc2c1COC2 | 198.247 | 48.0024 | 0.8358 | 4 | 1 | 23 | 65.21 |
CC(C#N)C(=CC1=CSC=N1)C#C | C#CC(=Cc1cscn1)C(C)C#N | false | CCC(C)C(CC)CC1CCCC1 | c1cscn1 | 188.255 | 53.701 | 2.31938 | 3 | 0 | 21 | 36.68 |
CNC1=NCC(=O)CS(=O)(=O)NO1 | CNC1=NCC(=O)CS(=O)(=O)NO1 | true | CCC1CCC(C)CC(C)(C)CC1 | O=C1CN=CONS(=O)(=O)C1 | 207.211 | 44.3762 | -2.0045 | 6 | 2 | 22 | 96.86 |
N=CN1OC2CC(C2)S(=O)(=O)C1=O | N=CN1OC2CC(C2)S(=O)(=O)C1=O | true | CCC1CC2CC(C2)C(C)(C)C1C | O=C1NOC2CC(C2)S1(=O)=O | 204.207 | 42.8335 | -0.09353 | 5 | 1 | 21 | 87.53 |
CNN1C=C2C3=NSC(C)=C3C2=N1 | CNn1cc2c(n1)-c1c-2nsc1C | false | CCC1CC2C3CCC(C)C3C2C1 | c1[nH]nc2c1-c1nscc1-2 | 192.247 | 52.3507 | 1.46872 | 5 | 1 | 21 | 42.74 |
CC1=C(Cl)C(C=C)=NN1C(=N)NO | C=Cc1nn(C(=N)NO)c(C)c1Cl | false | CCC(C)C1CC(CC)C(C)C1C | c1cn[nH]c1 | 200.629 | 50.1119 | 1.24959 | 4 | 3 | 22 | 73.93 |
CCCN(C=N)C(NC(N)=S)=CC | CC=C(NC(N)=S)N(C=N)CCC | false | CCCC(CC)C(CC)CC(C)C | 200.311 | 59.4588 | 0.99997 | 2 | 3 | 29 | 65.14 | |
CNCC1NC1S(=O)(=O)C(=O)C=O | CNCC1NC1S(=O)(=O)C(=O)C=O | true | CCCC1CC1C(C)(C)C(C)CC | C1CN1 | 206.223 | 44.6292 | -2.356 | 6 | 2 | 23 | 102.25 |
CN=C(N(C)C)C1=CS(=O)(=O)OC1 | CN=C(C1=CS(=O)(=O)OC1)N(C)C | false | CCC(C(C)C)C1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 204.251 | 50.0008 | -0.1798 | 4 | 0 | 25 | 58.97 |
C1CC=CC2NC(C1)C1=C2SC=C1 | C1=CC2NC(CCC1)c1ccsc12 | false | C1CCC2CC(CC1)C1CCCC21 | C1=CC2NC(CCC1)c1ccsc12 | 191.299 | 55.9277 | 3.1736 | 2 | 1 | 26 | 12.03 |
CS(=O)(=O)C1(CC=NN1)C=NN=C | C=NN=CC1(S(C)(=O)=O)CC=NN1 | false | CCCCC1(C(C)(C)C)CCCC1 | C1=NNCC1 | 202.239 | 51.8605 | -0.6072 | 6 | 1 | 23 | 83.25 |
CC=CC#CC(CO)N(C)C(N)=S | CC=CC#CC(CO)N(C)C(N)=S | true | CCCCCC(CC)C(C)C(C)C | 198.291 | 58.0122 | 0.1022 | 2 | 2 | 27 | 49.49 | |
CC1(N=C(NN)C2=CSC=C12)C#C | C#CC1(C)N=C(NN)c2cscc21 | false | CCC1CC(C)(CC)C2CCCC12 | C1=NCc2cscc21 | 191.259 | 54.3641 | 0.82 | 4 | 2 | 22 | 50.41 |
N=C1NN=C(S1)C1CC(=O)C2OC12 | N=c1[nH]nc(C2CC(=O)C3OC32)s1 | false | CC1CCC(C2CC(C)C3CC32)C1 | N=c1[nH]nc(C2CC(=O)C3OC32)s1 | 197.219 | 43.3454 | -0.22553 | 5 | 2 | 20 | 82.13 |
CC1NC2(C=O)C=NOC1S2(=O)=O | CC1NC2(C=O)C=NOC1S2(=O)=O | true | CCC12CCCC(C(C)C1)C2(C)C | O=S1(=O)C2C=NOC1CN2 | 204.207 | 43.6775 | -1.3698 | 6 | 1 | 21 | 84.83 |
CCNN(C=NO)C1=C(C)SC=C1 | CCNN(C=NO)c1ccsc1C | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 199.279 | 55.4902 | 1.80492 | 4 | 2 | 26 | 47.86 |
CON=CN(C)OC1=C(O)C=CS1 | CON=CN(C)Oc1sccc1O | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 202.235 | 49.8758 | 1.269 | 5 | 1 | 23 | 54.29 |
NC1=C(SC2=C1C1CN1C=N2)C#C | C#Cc1sc2c(c1N)C1CN1C=N2 | false | CCC1CC2CCC3CC3C2C1C | C1=Nc2sccc2C2CN12 | 189.243 | 54.2654 | 1.3417 | 4 | 1 | 20 | 41.39 |
CC(C)C(C)=C(C)N1SC=CC1=N | CC(=C(C)n1sccc1=N)C(C)C | false | CC(C)C(C)C(C)C1CCCC1C | N=c1ccs[nH]1 | 196.319 | 57.5657 | 2.93597 | 3 | 1 | 29 | 28.78 |
CC12CCN1C1C(CNS1(=O)=O)C2 | CC12CCN1C1C(CNS1(=O)=O)C2 | true | CC1(C)CCC2CC3(C)CCC3C21 | O=S1(=O)NCC2CC3CCN3C21 | 202.279 | 48.5455 | -0.2702 | 3 | 1 | 27 | 49.41 |
NC(=S)NC(=NC=C)C1=CON=C1 | C=CN=C(NC(N)=S)c1cnoc1 | false | CCCC(CC(C)C)C1CCCC1 | c1cnoc1 | 196.235 | 53.1581 | 0.3979 | 4 | 2 | 21 | 76.44 |
CC1=C2C(OC1)C1OCC1S2(=O)=O | CC1=C2C(OC1)C1OCC1S2(=O)=O | true | CC1CCC2C3CCC3C(C)(C)C12 | O=S1(=O)C2=CCOC2C2OCC21 | 202.231 | 44.8878 | -0.145 | 4 | 0 | 23 | 52.6 |
CCC1=C(NCC#N)C=C(CO)S1 | CCc1sc(CO)cc1NCC#N | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 196.275 | 53.7225 | 1.73828 | 4 | 2 | 25 | 56.05 |
CC(C)C1(C)CCC(C)NS1(=O)=O | CC1CCC(C)(C(C)C)S(=O)(=O)N1 | false | CC1CCC(C)(C(C)C)C(C)(C)C1 | O=S1(=O)CCCCN1 | 205.323 | 53.9945 | 1.5028 | 2 | 1 | 32 | 46.17 |
CC1CC2=C(SC=C2C)C1=CCN | Cc1csc2c1CC(C)C2=CCN | false | CCCC1C(C)CC2C(C)CCC12 | C=C1CCc2ccsc21 | 193.315 | 58.9554 | 2.59082 | 2 | 1 | 28 | 26.02 |
CN1C2CCC11C(C2)=NOS1(=O)=O | CN1C2CCC13C(=NOS3(=O)=O)C2 | false | CC1C2CCC13C(CCC3(C)C)C2 | O=S1(=O)ON=C2CC3CCC21N3 | 202.235 | 45.5728 | -0.1034 | 5 | 0 | 23 | 58.97 |
CCCCC=CCS(=O)(=O)NC=C | C=CNS(=O)(=O)CC=CCCCC | false | CCCCCCCC(C)(C)CCC | 203.307 | 55.7845 | 1.7957 | 2 | 1 | 30 | 46.17 | |
CC1=C(SC2=C1OCO2)C#CC#C | C#CC#Cc1sc2c(c1C)OCO2 | false | CCCCC1CC2CCCC2C1C | c1cc2c(s1)OCO2 | 190.223 | 50.89 | 1.76992 | 3 | 0 | 19 | 18.46 |
CS(=O)(=O)C1CON=C1NC1CC1 | CS(=O)(=O)C1CON=C1NC1CC1 | true | CC(C)(C)C1CCCC1CC1CC1 | C1CC(NC2CC2)=NO1 | 204.251 | 48.1765 | -0.5047 | 5 | 1 | 25 | 67.76 |
ON1CC2(CN2C1=S)C1=CCOC1 | ON1CC2(C3=CCOC3)CN2C1=S | false | CC1CC2(C3CCCC3)CC2C1C | S=C1NCC2(C3=CCOC3)CN12 | 198.247 | 49.4295 | -0.0129 | 3 | 1 | 23 | 35.71 |
NN=C1OC=CN1S(=O)(=O)CC#C | C#CCS(=O)(=O)n1ccoc1=NN | false | CCCC(C)(C)C1CCCC1CC | N=c1[nH]cco1 | 201.207 | 44.4662 | -1.3334 | 6 | 1 | 20 | 90.59 |
COCOC=C(CS(C)(=O)=O)C#C | C#CC(=COCOC)CS(C)(=O)=O | false | CCCCCC(CC)CC(C)(C)C | 204.247 | 49.5878 | 0.1686 | 4 | 0 | 25 | 52.6 | |
CC(NC(C)=O)C1=NC(C=C)=NS1 | C=Cc1nsc(C(C)NC(C)=O)n1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1ncsn1 | 197.263 | 52.2317 | 1.3782 | 4 | 1 | 24 | 54.88 |
CC12CN1C(=S)N1C2CCOC1=O | CC12CN1C(=S)N1C(=O)OCCC12 | false | CC1CCCC2C1C(C)C1CC12C | O=C1OCCC2C3CN3C(=S)N12 | 198.247 | 49.301 | 0.5701 | 3 | 0 | 23 | 32.55 |
CC12OC(C=C)(C(=O)C=C1)S2(=O)=O | C=CC12OC(C)(C=CC1=O)S2(=O)=O | false | CCC12CC(C)(CCC1C)C2(C)C | O=C1C=CC2OC1S2(=O)=O | 200.215 | 45.4848 | 0.1688 | 4 | 0 | 21 | 60.44 |
CCC1=C2OCC(=N)NCC2=CS1 | CCc1scc2c1OCC(=N)NC2 | false | CCC1CCC2CCC(C)CCC12 | N=C1COc2cscc2CN1 | 196.275 | 53.7584 | 1.76977 | 3 | 2 | 25 | 45.11 |
CNC(=S)NN=C1COC(C)OC1 | CNC(=S)NN=C1COC(C)OC1 | true | CCC(C)CCC1CCC(C)CC1 | N=C1COCOC1 | 203.267 | 53.5944 | -0.1709 | 4 | 2 | 26 | 54.88 |
C=C1OC2=CC3=C(SN=N3)N2C1=C | C=c1oc2cc3nnsc3n2c1=C | false | CC1CC2CC3CCCC3C2C1C | C=c1oc2cc3nnsc3n2c1=C | 191.215 | 50.93 | 0.3576 | 5 | 0 | 18 | 43.33 |
CN1C(CO)CC2C(O)C2S1(=O)=O | CN1C(CO)CC2C(O)C2S1(=O)=O | true | CCC1CC2C(C)C2C(C)(C)C1C | O=S1(=O)NCCC2CC21 | 207.251 | 45.4584 | -1.6281 | 4 | 2 | 26 | 77.84 |
C=C1OC(=O)S(=O)(=O)C2=NNCC12 | C=C1OC(=O)S(=O)(=O)C2=NNCC12 | true | CC1CC(C)C(C)(C)C2CCCC12 | C=C1OC(=O)S(=O)(=O)C2=NNCC12 | 202.191 | 43.4685 | -0.402 | 6 | 1 | 19 | 84.83 |
CC=C1CS(=O)(=O)N(OCO1)C=C | C=CN1OCOC(=CC)CS1(=O)=O | false | CCC1CCCC(CC)C(C)(C)C1 | C=C1CS(=O)(=O)NOCO1 | 205.235 | 46.6168 | 0.5848 | 4 | 0 | 24 | 55.84 |
NC(=S)N1CC2(N)CC(C2)OC1=N | N=C1OC2CC(N)(C2)CN1C(N)=S | false | CC(C)C1CC2(C)CC(CC1C)C2 | N=C1NCC2CC(C2)O1 | 200.267 | 52.2435 | -0.64313 | 4 | 3 | 25 | 88.36 |
O=C1COC2=C(SN=C12)C1CCC1 | O=C1COc2c1nsc2C1CCC1 | false | CC1CCC2C1CCC2C1CCC1 | O=C1COc2c1nsc2C1CCC1 | 195.243 | 48.5315 | 1.9857 | 4 | 0 | 22 | 39.19 |
O=CC12CCC(CC1)C1=C2SN=N1 | O=CC12CCC(CC1)c1nnsc12 | false | CCC12CCC(CC1)C1CCCC12 | C1CC2CCC1c1nnsc12 | 194.259 | 48.86 | 1.646 | 4 | 0 | 23 | 42.85 |
NC1=C2CCOC2=C(CNC=O)S1 | Nc1sc(CNC=O)c2c1CCO2 | false | CCCCC1CC(C)C2CCCC12 | c1scc2c1CCO2 | 198.247 | 50.8341 | 0.5112 | 4 | 2 | 23 | 64.35 |
ClC1=CN(C=C1Cl)C(=N)C(=C)C#C | C#CC(=C)C(=N)n1cc(Cl)c(Cl)c1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 213.067 | 55.5497 | 2.80967 | 2 | 1 | 19 | 28.78 |
CN(C=N)N=CCC1=CSC(C)=C1 | Cc1cc(CC=NN(C)C=N)cs1 | false | CCC(C)CCCC1CCC(C)C1 | c1ccsc1 | 195.291 | 57.7987 | 2.12369 | 3 | 1 | 26 | 39.45 |
NCCC(CCC#C)C1=CSC=N1 | C#CCCC(CCN)c1cscn1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 194.303 | 56.5934 | 1.9889 | 3 | 1 | 27 | 38.91 |
NN1SC(NC2CC2CO)=CC1=N | N=c1cc(NC2CC2CO)sn1N | false | CCC1CC1CC1CC(C)C(C)C1 | N=c1cc(NC2CC2)s[nH]1 | 200.267 | 50.9176 | -0.46443 | 6 | 4 | 25 | 87.06 |
CC1(C=C)C=CNC(=S)NC1CO | C=CC1(C)C=CNC(=S)NC1CO | false | CCC1CC(C)CCCC1(C)CC | S=C1NC=CCCN1 | 198.291 | 57.1872 | 0.531 | 2 | 3 | 27 | 44.29 |
O=CCC1(OCC1=O)C1=CSN=C1 | O=CCC1(c2cnsc2)OCC1=O | false | CCCC1(C2CCCC2)CCC1C | O=C1COC1c1cnsc1 | 197.215 | 45.432 | 0.5267 | 5 | 0 | 20 | 56.26 |
NC1C2CCC(NS1(=O)=O)C=NO2 | NC1C2CCC(C=NO2)NS1(=O)=O | false | CC1C2CCCC(CC2)CC1(C)C | O=S1(=O)CC2CCC(C=NO2)N1 | 205.239 | 46.4179 | -1.2624 | 5 | 2 | 24 | 93.78 |
NN=CNS(=O)(=O)COCCCO | NN=CNS(=O)(=O)COCCCO | true | CCCCCCC(C)(C)CCCC | 211.243 | 47.2567 | -1.8357 | 6 | 3 | 26 | 114.01 | |
CNC(=S)N1CC2COC(C2)C=C1 | CNC(=S)N1C=CC2CC(CO2)C1 | false | CCC(C)C1CCC2CCC(C2)C1 | C1=CC2CC(CN1)CO2 | 198.291 | 55.3507 | 0.7251 | 2 | 1 | 27 | 24.5 |
CC(OC1=C(Cl)C=C(N)S1)C1CO1 | CC(Oc1sc(N)cc1Cl)C1CO1 | false | CC1CC(C)C(CC(C)C2CC2)C1 | c1csc(OCC2CO2)c1 | 219.693 | 53.5714 | 2.1498 | 4 | 1 | 23 | 47.78 |
CS(=O)(=O)C1=C(N)NN=CC=CC1 | CS(=O)(=O)C1=C(N)NN=CC=CC1 | true | CC1CCCCCCC1C(C)(C)C | C1=CCC=CNN=C1 | 201.251 | 51.4419 | -0.3059 | 5 | 2 | 24 | 84.55 |
OC12CCN3C4C1C4S(=O)(=O)CC23 | O=S1(=O)CC2N3CCC2(O)C2C3C21 | false | CC1(C)CC2C3CCC2(C)C2C3C21 | O=S1(=O)CC2C3CCN2C2C3C21 | 201.247 | 44.9136 | -1.3992 | 4 | 1 | 24 | 57.61 |
CC12CNC1CN(CCO)C(=S)N2 | CC12CNC1CN(CCO)C(=S)N2 | true | CCCC1CC2CCC2(C)CC1C | S=C1NCC2NCC2N1 | 201.295 | 54.5882 | -1.1007 | 3 | 3 | 28 | 47.53 |
C=COC1CC1C1=NC=C(S1)C#C | C#Cc1cnc(C2CC2OC=C)s1 | false | CCCC1CC1C1CCC(CC)C1 | c1csc(C2CC2)n1 | 191.255 | 52.477 | 2.1404 | 3 | 0 | 22 | 22.12 |
CC(C(O)CN)C1(CC1)S(N)(=O)=O | CC(C(O)CN)C1(S(N)(=O)=O)CC1 | false | CCC(C)C(C)C1(C(C)(C)C)CC1 | C1CC1 | 208.283 | 49.2974 | -1.2368 | 4 | 3 | 29 | 106.41 |
OCC1OC2(CC2)C2CC2S1(=O)=O | O=S1(=O)C(CO)OC2(CC2)C2CC21 | false | CCC1CC2(CC2)C2CC2C1(C)C | O=S1(=O)COC2(CC2)C2CC21 | 204.247 | 44.7386 | -0.3291 | 4 | 1 | 25 | 63.6 |
CCCC1=NOCS(=O)(=O)C2CN12 | CCCC1=NOCS(=O)(=O)C2CN12 | true | CCCC1CCCC(C)(C)C2CC12 | O=S1(=O)CON=CN2CC21 | 204.251 | 47.7088 | 0.1442 | 5 | 0 | 25 | 58.74 |
CNC(C)C1=C2NC(=N)CC2=CS1 | CNC(C)c1scc2c1NC(=N)C2 | false | CCC(C)C1CCC2CC(C)CC21 | N=C1Cc2cscc2N1 | 195.291 | 56.8471 | 1.97377 | 3 | 3 | 26 | 47.91 |
CCOC1=CSC=C1C(C)N1CC1 | CCOc1cscc1C(C)N1CC1 | false | CCCC1CCCC1C(C)C1CC1 | c1cc(CN2CC2)cs1 | 197.303 | 55.476 | 2.5234 | 3 | 0 | 28 | 12.24 |
CN(C)N=CCC1=CSC(=N)N1O | CN(C)N=CCc1csc(=N)n1O | false | CC(C)CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 200.267 | 51.2312 | 0.35627 | 6 | 2 | 25 | 64.61 |
O=C1OCC1C1=CNC(=S)NC=C1 | O=C1OCC1C1=CNC(=S)NC=C1 | true | CC1CCCC(C2CCC2C)CC1 | O=C1OCC1C1=CNC(=S)NC=C1 | 196.231 | 50.5414 | 0.0347 | 3 | 2 | 21 | 50.36 |
ON=C(C1OCCO1)C1=CC=CS1 | ON=C(c1cccs1)C1OCCO1 | false | CCC(C1CCCC1)C1CCCC1 | N=C(c1cccs1)C1OCCO1 | 199.231 | 48.3345 | 1.2993 | 5 | 1 | 22 | 51.05 |
NC(=S)NNCC#CC(=O)NC=C | C=CNC(=O)C#CCNNC(N)=S | false | CCCC(C)CCCCCC(C)C | 198.251 | 54.0395 | -1.4127 | 3 | 4 | 23 | 79.18 | |
CON(CC1=COCC1)S(N)(=O)=O | CON(CC1=COCC1)S(N)(=O)=O | true | CCC(CC1CCCC1)C(C)(C)C | C1=COCC1 | 208.239 | 45.4742 | -0.6425 | 4 | 1 | 25 | 81.86 |
O=S1(=O)N2CC=C1CCOC=CC2 | O=S1(=O)C2=CCN1CC=COCC2 | false | CC1(C)C2CCCCCCC1CC2 | O=S1(=O)C2=CCN1CC=COCC2 | 201.247 | 48.2848 | 0.4497 | 3 | 0 | 24 | 46.61 |
COCCN(C)C1=CN(O)C(=O)S1 | COCCN(C)c1cn(O)c(=O)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 204.251 | 50.9095 | 0.2297 | 6 | 1 | 25 | 54.7 |
CC(=C)N(N)C(=S)NCC1(C)CC1 | C=C(C)N(N)C(=S)NCC1(C)CC1 | false | CC(C)C(C)C(C)CCC1(C)CC1 | C1CC1 | 199.323 | 58.7821 | 1.3703 | 2 | 2 | 30 | 41.29 |
CC(C#C)C1=C(C=C)C=C(S1)C#C | C#Cc1cc(C=C)c(C(C)C#C)s1 | false | CCC1CC(CC)C(C(C)CC)C1 | c1ccsc1 | 186.279 | 59.593 | 3.1091 | 1 | 0 | 23 | 0 |
CC(C)=CCC1(CNS1(=O)=O)C=C | C=CC1(CC=C(C)C)CNS1(=O)=O | false | CCC1(CCC(C)C)CCC1(C)C | O=S1(=O)CCN1 | 201.291 | 53.8985 | 1.2005 | 2 | 1 | 28 | 46.17 |
CC1=CC2=C(CO2)C2=C1C(Cl)=CO2 | Cc1cc2c(c3occ(Cl)c13)CO2 | false | CC1CCC2C3CCC3CC(C)C12 | c1cc2ccc3c(c2o1)CO3 | 194.617 | 50.293 | 3.28702 | 2 | 0 | 20 | 22.37 |
CC(O)C(C)OC(C)C1=CSC=C1 | CC(OC(C)C(C)O)c1ccsc1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1ccsc1 | 200.303 | 54.9618 | 2.595 | 3 | 1 | 29 | 29.46 |
CNCCC#CC(=C)CS(C)(=O)=O | C=C(C#CCCNC)CS(C)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 201.291 | 55.1705 | 0.2001 | 3 | 1 | 28 | 46.17 | |
ON1CC#CC2=NSC(NC1=O)=C2 | O=C1Nc2cc(ns2)C#CCN1O | false | CC1CCCC2CCC(C2)CC1C | O=C1NCC#Cc2cc(sn2)N1 | 195.203 | 46.5032 | 0.7313 | 4 | 2 | 18 | 65.46 |
CCC1=C(OC(CN)=C1Cl)C1CN1 | CCc1c(C2CN2)oc(CN)c1Cl | false | CCC1CC(C2CC2)C(CC)C1C | c1coc(C2CN2)c1 | 200.669 | 51.7311 | 1.5984 | 3 | 2 | 26 | 61.1 |
NN1C(CNC1=S)C1C2CC1CC2 | NN1C(=S)NCC1C1C2CCC1C2 | false | CC1CCC(C2C3CCC2C3)C1C | S=C1NCC(C2C3CCC2C3)N1 | 197.307 | 54.7361 | 0.4649 | 2 | 2 | 28 | 41.29 |
CC1(O)CN2C(=S)N(N)C(=O)C2=C1 | CC1(O)C=C2C(=O)N(N)C(=S)N2C1 | false | CC1C(C)C2CC(C)(C)CC2C1C | O=C1NC(=S)N2CCC=C12 | 199.235 | 49.0442 | -1.0623 | 4 | 2 | 22 | 69.8 |
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