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(C)C1ONC(=S)NC=CC1=O | CC(C)C1ONC(=S)NC=CC1=O | true | CC1CCCC(C)C(C(C)C)CC1 | O=C1C=CNC(=S)NOC1 | 200.263 | 52.7274 | 0.5031 | 3 | 2 | 25 | 50.36 |
C1CC2=NC(=NN=C12)C1=NC=CS1 | c1csc(-c2nnc3c(n2)CC3)n1 | false | C1CCC(C2CCC3CCC3C2)C1 | c1csc(-c2nnc3c(n2)CC3)n1 | 190.231 | 48.343 | 1.0937 | 5 | 0 | 19 | 51.56 |
CC1C=CC2=C(O)C(Cl)=C(S2)C1O | CC1C=Cc2sc(c(Cl)c2O)C1O | false | CC1CCC2CC(C1C)C(C)C2C | C1=Cc2ccc(s2)CC1 | 216.689 | 54.1516 | 2.8034 | 3 | 2 | 22 | 40.46 |
O=S1(=O)C=CCC2CC1C(O2)C#N | N#CC1OC2CC=CS(=O)(=O)C1C2 | false | CCC1CC2CCCC(C)(C)C1C2 | O=S1(=O)C=CCC2CC1CO2 | 199.231 | 45.3558 | 0.36828 | 4 | 0 | 22 | 67.16 |
O=C1NC(NS1)=NN1CC(C1)C#C | C#CC1CN(N=c2[nH]sc(=O)[nH]2)C1 | false | CCC1CC(CC2CCC(C)C2)C1 | O=c1[nH]c(=NN2CCC2)[nH]s1 | 196.235 | 48.7494 | -0.8548 | 4 | 2 | 21 | 64.25 |
CC(CO)C1=CC2C(O)C2S1(=O)=O | CC(CO)C1=CC2C(O)C2S1(=O)=O | true | CCC(C)C1CC2C(C)C2C1(C)C | O=S1(=O)C=CC2CC21 | 204.247 | 46.5374 | -0.7136 | 4 | 2 | 25 | 74.6 |
CC=CN(C)C(=S)N1C=C(C)N=N1 | CC=CN(C)C(=S)n1cc(C)nn1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1c[nH]nn1 | 196.279 | 55.332 | 1.18492 | 4 | 0 | 25 | 33.95 |
OCCC1(C#C)C2CS(=O)(=O)CN12 | C#CC1(CCO)C2CS(=O)(=O)CN21 | false | CCCC1(CC)C2CC(C)(C)CC21 | O=S1(=O)CC2CN2C1 | 201.247 | 47.5476 | -1.1891 | 4 | 1 | 24 | 57.38 |
CN1C2(C=C)C(ON=C2C)S1(=O)=O | C=CC12C(C)=NOC1S(=O)(=O)N2C | false | CCC12C(C)CCC1C(C)(C)C2C | O=S1(=O)NC2C=NOC21 | 202.235 | 47.5928 | -0.0814 | 4 | 0 | 23 | 58.97 |
CC1CNC(=S)N(C)C=C(C)C#C1 | CC1=CN(C)C(=S)NCC(C)C#C1 | false | CC1CCC(C)CC(C)C(C)CC1 | S=C1NC=CC#CCCN1 | 194.303 | 59.0607 | 1.3496 | 1 | 1 | 27 | 15.27 |
CCCN1C(C)=CC(Cl)=C(O)C1=N | CCCn1c(C)cc(Cl)c(O)c1=N | false | CCCC1C(C)CC(C)C(C)C1C | N=c1cccc[nH]1 | 200.669 | 51.9895 | 2.04499 | 3 | 2 | 26 | 49.01 |
C1CCN(C1)C1=NNC2=C1SC=C2 | c1cc2[nH]nc(N3CCCC3)c2s1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc2[nH]nc(N3CCCC3)c2s1 | 193.275 | 55.4177 | 2.2246 | 3 | 1 | 24 | 31.92 |
CC1C2=C(N)C=NC=C2NS1(=O)=O | CC1c2c(N)cncc2NS1(=O)=O | false | CC1CCCC2CC(C)(C)C(C)C12 | O=S1(=O)Cc2ccncc2N1 | 199.235 | 49.6069 | 0.4801 | 4 | 2 | 22 | 85.08 |
CC1=C(C)C=CC(O1)C1=CSN=C1 | CC1=C(C)OC(c2cnsc2)C=C1 | false | CC1CCC(C2CCCC2)CC1C | C1=COC(c2cnsc2)C=C1 | 193.271 | 53.454 | 3.0645 | 3 | 0 | 24 | 22.12 |
OC1=C(C(=C)C=C)C2=C(O1)C=CS2 | C=CC(=C)c1c(O)oc2ccsc12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2sccc2o1 | 192.239 | 54.9868 | 3.3991 | 3 | 1 | 21 | 33.37 |
ON(C=N)C=CCOC1=CSC=N1 | N=CN(O)C=CCOc1cscn1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 199.235 | 49.1582 | 1.33387 | 5 | 2 | 22 | 69.44 |
CC1CCS(=O)(=O)N(CCN)N1C | CC1CCS(=O)(=O)N(CCN)N1C | true | CCCC1C(C)C(C)CCC1(C)C | O=S1(=O)CCCNN1 | 207.299 | 51.3892 | -0.7841 | 4 | 1 | 30 | 66.64 |
CCC(=C)CN1NS(=O)(=O)NN=C1 | C=C(CC)CN1C=NNS(=O)(=O)N1 | false | CCC(C)CC1CCCC(C)(C)C1 | O=S1(=O)NN=CNN1 | 204.255 | 49.8202 | -0.4495 | 4 | 2 | 25 | 73.8 |
CCS(=O)(=O)N(CC=CC)C1CC1 | CC=CCN(C1CC1)S(=O)(=O)CC | false | CCCCC(C1CC1)C(C)(C)CC | C1CC1 | 203.307 | 54.0028 | 1.3766 | 2 | 0 | 30 | 37.38 |
CC12OC1S(=O)(=O)OC2C1CCC1 | CC12OC1S(=O)(=O)OC2C1CCC1 | true | CC1(C)CC(C2CCC2)C2(C)CC12 | O=S1(=O)OC(C2CCC2)C2OC21 | 204.247 | 44.4118 | 0.6301 | 4 | 0 | 25 | 55.9 |
CON(C)C(=N)C1=CN=C(S1)C#C | C#Cc1ncc(C(=N)N(C)OC)s1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1cscn1 | 195.247 | 51.6497 | 0.94297 | 4 | 1 | 22 | 49.21 |
S=C1NCC2C3OCCC3=CCN12 | S=C1NCC2C3OCCC3=CCN12 | true | CC1CCC2C1CCC1CCCC12 | S=C1NCC2C3OCCC3=CCN12 | 196.275 | 53.5347 | 0.274 | 2 | 1 | 25 | 24.5 |
ClC1=C(ON=C1)C12CC1NN=CN2 | Clc1cnoc1C12CC1NN=CN2 | false | CC1CCCC1C12CCCCC1C2 | C1=NNC2CC2(c2ccno2)N1 | 198.613 | 46.3594 | 0.4317 | 5 | 2 | 20 | 62.45 |
CCC(C=NN)C1=CC=C(NC)S1 | CCC(C=NN)c1ccc(NC)s1 | false | CCCC(CC)C1CCC(CC)C1 | c1ccsc1 | 197.307 | 59.5771 | 2.2279 | 4 | 2 | 28 | 50.41 |
CC12COC1(CCO)CNS2(=O)=O | CC12COC1(CCO)CNS2(=O)=O | true | CCCC12CCC(C)(C)C1(C)CC2 | O=S1(=O)NCC2OCC21 | 207.251 | 45.7133 | -1.1705 | 4 | 2 | 26 | 75.63 |
O=S1(=O)COCC1N1CC1C1CO1 | O=S1(=O)COCC1N1CC1C1CO1 | true | CC1(C)CCCC1C1CC1C1CC1 | O=S1(=O)COCC1N1CC1C1CO1 | 205.235 | 43.7608 | -1.202 | 5 | 0 | 24 | 58.91 |
CC1=NSC2=C1C(N)=CC(C2)=CO | Cc1nsc2c1C(N)=CC(=CO)C2 | false | CCC1CC(C)C2C(C)CCC2C1 | C=C1C=Cc2cnsc2C1 | 194.259 | 53.4312 | 1.74912 | 4 | 2 | 23 | 59.14 |
OC1=C(CC#N)C2=C(NNC2=O)S1 | N#CCc1c(O)sc2[nH][nH]c(=O)c12 | false | CCCC1C(C)CC2CCC(C)C21 | O=c1[nH][nH]c2sccc12 | 195.203 | 47.7782 | 0.68938 | 4 | 3 | 18 | 92.67 |
CC(C1CC1O)N1SN=C(N)C1=N | CC(C1CC1O)n1snc(N)c1=N | false | CC1CCC(C(C)C2CC2C)C1C | N=c1cnsn1CC1CC1 | 200.267 | 49.1959 | -0.05193 | 6 | 3 | 25 | 87.92 |
CC(C)NCC#CC1CCS1(=O)=O | CC(C)NCC#CC1CCS1(=O)=O | true | CC(C)CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 201.291 | 53.1065 | 0.1749 | 3 | 1 | 28 | 46.17 |
NN1CCN2CCCC2CS1(=O)=O | NN1CCN2CCCC2CS1(=O)=O | true | CC1CCC2CCCC2CC1(C)C | O=S1(=O)CC2CCCN2CCN1 | 205.283 | 49.2752 | -1.0301 | 4 | 1 | 28 | 66.64 |
COC(C=NN=CN)S(=O)(=O)OC | COC(C=NN=CN)S(=O)(=O)OC | true | CCCCCC(CC)C(C)(C)CC | 209.227 | 47.8972 | -1.0921 | 6 | 1 | 24 | 103.34 | |
CC1CN(C)C(=O)N1S(=O)(=O)C#C | C#CS(=O)(=O)N1C(=O)N(C)CC1C | false | CCC(C)(C)C1C(C)CC(C)C1C | O=C1NCCN1 | 202.235 | 47.0798 | -0.3372 | 3 | 0 | 23 | 57.69 |
CC1NC(=S)NC(C)(C=O)C11CN1 | CC1NC(=S)NC(C)(C=O)C12CN2 | false | CCC1(C)CC(C)CC(C)C12CC2 | S=C1NCC2(CN1)CN2 | 199.279 | 53.5341 | -0.8478 | 3 | 3 | 26 | 63.07 |
CC12C(COS1(=O)=O)C21NCC=C1 | CC12C(COS1(=O)=O)C21C=CCN1 | false | CC1(C)CCC2C3(CCCC3)C21C | O=S1(=O)OCC2C1C21C=CCN1 | 201.247 | 46.6405 | -0.3669 | 4 | 1 | 24 | 55.4 |
CS(=O)(=O)C1=CC2C=COC1C2=C | C=C1C2C=COC1C(S(C)(=O)=O)=C2 | false | CC1C2CCCC1C(C(C)(C)C)C2 | C=C1C2C=COC1C=C2 | 198.243 | 49.5698 | 1.0134 | 3 | 0 | 23 | 43.37 |
COCC(C)C1(CS(=O)(=O)O1)C#C | C#CC1(C(C)COC)CS(=O)(=O)O1 | false | CCCC(C)C1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 204.247 | 47.4758 | 0.0009 | 4 | 0 | 25 | 52.6 |
CC12CNCC(C3OC13)S(=O)(=O)O2 | CC12CNCC(C3OC31)S(=O)(=O)O2 | false | CC1(C)CC2(C)CCCC1C1CC12 | O=S1(=O)OC2CNCC1C1OC21 | 205.235 | 43.7285 | -1.1557 | 5 | 1 | 24 | 67.93 |
CC(O)C(=C)C(=C)C1=COC(=O)S1 | C=C(C(=C)C(C)O)c1coc(=O)s1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | O=c1occs1 | 198.243 | 52.7098 | 1.6515 | 4 | 1 | 23 | 50.44 |
NC(=N)C(=CC=C)C1=NNC(=O)S1 | C=CC=C(C(=N)N)c1n[nH]c(=O)s1 | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1[nH]ncs1 | 196.235 | 52.8228 | 0.33677 | 4 | 3 | 21 | 95.62 |
CC=CC#CC1(C)C=CNS1(=O)=O | CC=CC#CC1(C)C=CNS1(=O)=O | true | CCCCCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 197.259 | 52.1905 | 0.7713 | 2 | 1 | 24 | 46.17 |
CC1(CN1)C1=CN=C2N1NC=C2Cl | CC1(c2cnc3c(Cl)c[nH]n23)CN1 | false | CC1CCC2C1CCC2C1(C)CC1 | c1cc2ncc(C3CN3)n2[nH]1 | 196.641 | 49.9074 | 1.1342 | 3 | 2 | 22 | 55.03 |
COC12CC1C1=CSC(C=O)=C1C2 | COC12Cc3c(csc3C=O)C1C2 | false | CCC1CCC2C1CC1(CC)CC21 | c1scc2c1CC1CC21 | 194.255 | 50.5085 | 1.9892 | 3 | 0 | 23 | 26.3 |
CC1=NC(=N)N(S1)C1(COC1)C#C | C#CC1(n2sc(C)nc2=N)COC1 | false | CCC1(C2CC(C)CC2C)CCC1 | N=c1ncsn1C1COC1 | 195.247 | 48.3217 | 0.09119 | 5 | 1 | 22 | 50.9 |
CC1OC=C(C)C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C(C)OC=C1C | false | CC1CCC(C)C(C)(C)CCC1C | C=C1C=COCS(=O)(=O)NC1 | 203.263 | 50.3665 | 0.742 | 3 | 1 | 26 | 55.4 |
CN1SC(=NO)C(COC=C)=C1N | C=COCc1c(N)n(C)sc1=NO | false | CCCCC1C(CC)CC(C)C1C | N=c1cc[nH]s1 | 201.251 | 50.0379 | 0.6188 | 6 | 2 | 24 | 72.77 |
CNCC#CC1(C)CN(N)C(=S)N1 | CNCC#CC1(C)CN(N)C(=S)N1 | true | CCCCCC1(C)CC(C)C(C)C1 | S=C1NCCN1 | 198.295 | 56.7348 | -0.9683 | 3 | 3 | 27 | 53.32 |
NCC1=CN2CC3C(O)C3N=C2S1 | NCC1=CN2CC3C(O)C3N=C2S1 | true | CCC1CC2CC3C(C)C3CC2C1 | C1=CN2CC3CC3N=C2S1 | 197.263 | 52.1542 | -0.4358 | 5 | 2 | 24 | 61.85 |
O=CN1NCC(C2CCC2)S1(=O)=O | O=CN1NCC(C2CCC2)S1(=O)=O | true | CCC1CCC(C2CCC2)C1(C)C | O=S1(=O)NNCC1C1CCC1 | 204.251 | 45.9545 | -0.5385 | 4 | 1 | 25 | 66.48 |
NN1CCC2(CC2NC(N)=S)C1=O | NC(=S)NC1CC12CCN(N)C2=O | false | CC(C)CC1CC12CCC(C)C2C | O=C1NCCC12CC2 | 200.267 | 51.2765 | -1.3157 | 3 | 3 | 25 | 84.38 |
CCC1=C(C=NS1)C1OCC1(C)C | CCc1sncc1C1OCC1(C)C | false | CCC1CCCC1C1CCC1(C)C | c1nscc1C1CCO1 | 197.303 | 53.966 | 2.803 | 3 | 0 | 28 | 22.12 |
CS(=O)(=O)C1OCCN(C=O)C=C1 | CS(=O)(=O)C1C=CN(C=O)CCO1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=CNCCOC1 | 205.235 | 46.4938 | -0.6406 | 4 | 0 | 24 | 63.68 |
COC(=O)N(C)C1CN(N)S1(=O)=O | COC(=O)N(C)C1CN(N)S1(=O)=O | true | CCC(C)C(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 209.227 | 43.7692 | -1.4702 | 5 | 1 | 24 | 92.94 |
CCOCC(CNC(N)=S)CC=C | C=CCC(CNC(N)=S)COCC | false | CCCCC(CCC)CCC(C)C | 202.323 | 59.5851 | 1.0484 | 2 | 2 | 31 | 47.28 | |
CN=C1CCNC(=S)N(CC#C)N1 | C#CCN1NC(=NC)CCNC1=S | false | CCCC1CC(CC)CCCC1C | N=C1CCNC(=S)NN1 | 196.279 | 57.2514 | -0.2673 | 2 | 2 | 25 | 39.66 |
CC1OC(C)(C)C2=C(C=CS2)C=C1 | CC1C=Cc2ccsc2C(C)(C)O1 | false | CC1CCC2CCCC2C(C)(C)C1 | C1=Cc2ccsc2COC1 | 194.299 | 56.926 | 3.4151 | 2 | 0 | 27 | 9.23 |
CC1=C2OC(CCC2=NS1)=CC#C | C#CC=C1CCc2nsc(C)c2O1 | false | CCCC1CCC2CCC(C)C2C1 | C=C1CCc2nscc2O1 | 191.255 | 52.716 | 2.29362 | 3 | 0 | 22 | 22.12 |
NC1COC(C1)OC1=NC(N)=CS1 | Nc1csc(OC2CC(N)CO2)n1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1csc(OC2CCCO2)n1 | 201.251 | 49.4868 | 0.1778 | 6 | 2 | 24 | 83.39 |
O=CN1OC2=C(SC=N2)C1C1CN1 | O=CN1Oc2ncsc2C1C1CN1 | false | CCC1CC2CCCC2C1C1CC1 | c1nc2c(s1)C(C1CN1)NO2 | 197.219 | 45.1767 | -0.0782 | 5 | 1 | 20 | 64.37 |
O=C1NC2=NSN=C2C1C=CC#N | N#CC=CC1C(=O)Nc2nsnc21 | false | CCCCC1C(C)CC2CCCC21 | O=C1Cc2nsnc2N1 | 192.203 | 46.0327 | 0.65358 | 5 | 1 | 17 | 78.67 |
CC1=CC(CN)CNS(=O)(=O)C1O | CC1=CC(CN)CNS(=O)(=O)C1O | true | CCC1CCC(C)(C)C(C)C(C)C1 | O=S1(=O)CC=CCCN1 | 206.267 | 49.2307 | -1.241 | 4 | 3 | 27 | 92.42 |
C=C1CCCC#CC=CS(=O)(=O)O1 | C=C1CCCC#CC=CS(=O)(=O)O1 | true | CC1CCCCCCCC(C)(C)C1 | C=C1CCCC#CC=CS(=O)(=O)O1 | 198.243 | 49.9118 | 1.5475 | 3 | 0 | 23 | 43.37 |
COC1=CC2(CC1S2(=O)=O)C(C)C | COC1=CC2(C(C)C)CC1S2(=O)=O | false | CCC1CC2(C(C)C)CC1C2(C)C | O=S1(=O)C2C=CC1C2 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
C=C1COC2CC12S(=O)(=O)NC=N | C=C1COC2CC12S(=O)(=O)NC=N | true | CCCC(C)(C)C12CC1CCC2C | C=C1COC2CC12 | 202.235 | 47.0672 | -0.38963 | 4 | 2 | 23 | 79.25 |
CC(C1=NN=COC1=O)S(N)(=O)=O | CC(c1nncoc1=O)S(N)(=O)=O | false | CC1CCCCC1C(C)C(C)(C)C | O=c1cnnco1 | 205.195 | 42.0902 | -1.2207 | 6 | 1 | 20 | 116.15 |
OC(=O)S(=O)(=O)C=C1CN=CNN1 | O=C(O)S(=O)(=O)C=C1CN=CNN1 | false | CC(C)C(C)(C)CC1CCCCC1 | C=C1CN=CNN1 | 205.195 | 44.658 | -0.9433 | 6 | 3 | 20 | 107.86 |
CC12C=CS(=O)(=O)C1=C(N)C(N)=N2 | CC12C=CS(=O)(=O)C1=C(N)C(N)=N2 | true | CC1CC2(C)CCC(C)(C)C2C1C | O=S1(=O)C=CC2N=CC=C21 | 199.235 | 49.3006 | -0.7717 | 5 | 2 | 22 | 98.54 |
CC1(CN1)C(O)S(=O)(=O)C(=C)C#N | C=C(C#N)S(=O)(=O)C(O)C1(C)CN1 | false | CCC(C)C(C)(C)C(C)C1(C)CC1 | C1CN1 | 202.235 | 46.0873 | -0.88122 | 5 | 2 | 23 | 100.1 |
COC(=N)N(NCC=C)S(C)(=O)=O | C=CCNN(C(=N)OC)S(C)(=O)=O | false | CCCCC(C(C)CC)C(C)(C)C | 207.255 | 49.6182 | -0.48023 | 5 | 2 | 26 | 82.49 | |
OC12CCNCC11NNC(=S)NC21 | OC12CCNCC13NNC(=S)NC23 | false | CC1CCC23CCCCC2(C)C3C1 | S=C1NNC23CNCCC2C3N1 | 200.267 | 50.9606 | -2.1859 | 4 | 5 | 25 | 68.35 |
NS(=O)(=O)C#CC=NN=COC=O | NS(=O)(=O)C#CC=NN=COC=O | true | CCCCCCCCCC(C)(C)C | 203.179 | 45.0162 | -1.5771 | 6 | 1 | 18 | 111.18 | |
CCCC1(CC1C#N)S(=O)(=O)NC | CCCC1(S(=O)(=O)NC)CC1C#N | false | CCCC1(C(C)(C)CC)CC1CC | C1CC1 | 202.279 | 49.3385 | 0.61798 | 3 | 1 | 27 | 69.96 |
NC1CC2(O)CC3=NSC=C3C2=C1 | NC1C=C2c3csnc3CC2(O)C1 | false | CC1CC2C3CCCC3CC2(C)C1 | C1=C2c3csnc3CC2CC1 | 194.259 | 51.3372 | 0.5447 | 4 | 2 | 23 | 59.14 |
COC1C2NC3=C(O)C(Cl)=CN3C12 | COC1C2Nc3c(O)c(Cl)cn3C21 | false | CCC1C2CC3C(C)C(C)CC3C12 | c1cc2n(c1)C1CC1N2 | 200.625 | 48.3515 | 1.2109 | 4 | 2 | 22 | 46.42 |
OCC1NC1C1=C(Cl)C=CN1C=C | C=Cn1ccc(Cl)c1C1NC1CO | false | CCC1CC1C1C(C)CCC1CC | c1c[nH]c(C2CN2)c1 | 198.653 | 52.5795 | 1.2472 | 3 | 2 | 24 | 47.1 |
NN1SC(CC(=C)C2CO2)=CC1=O | C=C(Cc1cc(=O)n(N)s1)C1CO1 | false | CC1CC(CC(C)C2CC2)CC1C | C=C(Cc1cc(=O)[nH]s1)C1CO1 | 198.247 | 51.3134 | 0.1211 | 5 | 1 | 23 | 60.55 |
CC1(N)C(N)COC2=C1C(N)=CS2 | CC1(N)c2c(N)csc2OCC1N | false | CC1CCC2CCC(C)C(C)(C)C12 | c1cc2c(s1)OCCC2 | 199.279 | 53.7412 | 0.2239 | 5 | 3 | 26 | 87.29 |
CON(C(C)=N)S(=O)(=O)C(C)(C)N | CON(C(C)=N)S(=O)(=O)C(C)(C)N | true | CCC(C(C)C)C(C)(C)C(C)(C)C | 209.271 | 49.4349 | -0.12843 | 5 | 2 | 28 | 96.48 | |
OC12CS(=O)(=O)NC1C21CCNC1 | O=S1(=O)CC2(O)C(N1)C21CCNC1 | false | CC1(C)CC2C(C)(C1)C21CCCC1 | O=S1(=O)CC2C(N1)C21CCNC1 | 204.251 | 45.58 | -1.9876 | 4 | 3 | 25 | 78.43 |
CC1=CN(CC1=C)C(=O)S(O)(=O)=O | C=C1CN(C(=O)S(=O)(=O)O)C=C1C | false | CC1CC(C(C)C(C)(C)C)CC1C | C=C1C=CNC1 | 203.219 | 46.5476 | 0.7698 | 3 | 1 | 22 | 74.68 |
CNNC(=O)C1OC1(C)S(N)(=O)=O | CNNC(=O)C1OC1(C)S(N)(=O)=O | true | CCCC(C)C1CC1(C)C(C)(C)C | C1CO1 | 209.227 | 43.5876 | -2.3595 | 5 | 3 | 24 | 113.82 |
NC1=CSC=C1C1C=CCC1C=C | C=CC1CC=CC1c1cscc1N | false | CCC1CCCC1C1CCCC1C | C1=CC(c2ccsc2)CC1 | 191.299 | 58.9164 | 3.176 | 2 | 1 | 26 | 26.02 |
CCC1C(C=C)N1C1=C(Cl)C=CN1 | C=CC1C(CC)N1c1[nH]ccc1Cl | false | CCC1C(CC)C1C1CCCC1C | c1c[nH]c(N2CC2)c1 | 196.681 | 56.3457 | 2.8213 | 1 | 1 | 26 | 18.8 |
CC1C=CN(N)C(=S)N(C)C(C)=C1 | CC1=CC(C)C=CN(N)C(=S)N1C | false | CC1CCC(C)C(C)C(C)C(C)C1 | S=C1NC=CCC=CN1 | 197.307 | 58.4484 | 1.446 | 2 | 1 | 28 | 32.5 |
ON=CS(=O)(=O)C1CCNC11CC1 | O=S(=O)(C=NO)C1CCNC12CC2 | false | CCCC(C)(C)C1CCCC12CC2 | C1CNC2(C1)CC2 | 204.251 | 47.571 | -0.2868 | 5 | 2 | 25 | 78.76 |
COCC=C1C(=C)OC2=C1SC=N2 | C=c1oc2ncsc2c1=CCOC | false | CCCCC1C(C)CC2CCCC21 | C=c1oc2ncsc2c1=C | 195.243 | 52.999 | 0.7265 | 4 | 0 | 22 | 35.26 |
C#CC1=C(N=C2C=NC=N2)N=CS1 | C#Cc1scnc1N=C1C=NC=N1 | false | CCC1CCCC1CC1CCCC1 | C1=NC=NC1=Nc1cscn1 | 188.215 | 54.128 | 1.2671 | 4 | 0 | 17 | 49.97 |
CC=C(C)C1=CNC(=S)NC(=S)N1 | CC=C(C)C1=CNC(=S)NC(=S)N1 | true | CCC(C)C1CCC(C)CC(C)C1 | S=C1NC=CNC(=S)N1 | 213.331 | 62.1171 | 1.1462 | 2 | 3 | 24 | 36.09 |
CC1OCC2=NSC=C2C2CC2O1 | CC1OCc2nscc2C2CC2O1 | false | CC1CCC2CCCC2C2CC2C1 | c1snc2c1C1CC1OCOC2 | 197.259 | 48.596 | 1.8918 | 4 | 0 | 24 | 31.35 |
CC(C=CC(C)=C)N1SC=NC1=O | C=C(C)C=CC(C)n1scnc1=O | false | CC(C)CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 196.275 | 55.039 | 1.9981 | 4 | 0 | 25 | 34.89 |
C1CC2C1C1NC2C1C1=NSN=N1 | C1CC2C1C1NC2C1c1nnsn1 | false | C1CCC(C2C3CC2C2CCC23)C1 | C1CC2C1C1NC2C1c1nnsn1 | 194.263 | 47.3707 | 0.3969 | 5 | 1 | 23 | 50.7 |
CC1OC=CC1(CS(C)(=O)=O)C#C | C#CC1(CS(C)(=O)=O)C=COC1C | false | CCC1(CC(C)(C)C)CCCC1C | C1=COCC1 | 200.259 | 50.6638 | 0.583 | 3 | 0 | 25 | 43.37 |
O=CNC(=S)NOCC=CC1CO1 | O=CNC(=S)NOCC=CC1CO1 | true | CCCC(C)CCCCCC1CC1 | C1CO1 | 202.235 | 49.7654 | -0.5065 | 4 | 2 | 23 | 62.89 |
OS(=O)(=O)C1=NC2CC3CN3C2=N1 | O=S(=O)(O)C1=NC2CC3CN3C2=N1 | false | CC(C)(C)C1CC2CC3CC3C2C1 | C1=NC2CC3CN3C2=N1 | 201.207 | 45.3176 | -0.9012 | 5 | 1 | 20 | 82.1 |
CN1SC(=O)C(C=CC2COC2)=N1 | Cn1nc(C=CC2COC2)c(=O)s1 | false | CC1CC(C)C(CCC2CCC2)C1 | O=c1s[nH]nc1C=CC1COC1 | 198.247 | 50.698 | 0.5014 | 5 | 0 | 23 | 44.12 |
ClC1=C2N(CC3CO3)C=NN2N=C1 | Clc1cnn2ncn(CC3CO3)c12 | false | CC1CCC2CCC(CC3CC3)C12 | c1cc2n(CC3CO3)cnn2n1 | 198.613 | 45.727 | 0.583 | 5 | 0 | 20 | 47.65 |
CC=CCC1=CN(N)S(=O)(=O)C1=C | C=C1C(CC=CC)=CN(N)S1(=O)=O | false | CCCCC1CC(C)C(C)(C)C1C | C=C1C=CNS1(=O)=O | 200.263 | 51.6002 | 0.8693 | 3 | 1 | 25 | 63.4 |
O=S1(=O)OC=C2OC=CC(C#N)C12 | N#CC1C=COC2=COS(=O)(=O)C21 | false | CCC1CCCC2CCC(C)(C)C12 | O=S1(=O)OC=C2OC=CCC21 | 199.187 | 41.2038 | 0.24008 | 5 | 0 | 18 | 76.39 |
OC1CS(=O)(=O)C(C=C)C=C1C=C | C=CC1=CC(C=C)S(=O)(=O)CC1O | false | CCC1CC(CC)C(C)(C)CC1C | O=S1(=O)CC=CCC1 | 200.259 | 52.0586 | 0.4427 | 3 | 1 | 25 | 54.37 |
CCCON(C=N)S(=O)(=O)C#CC | CC#CS(=O)(=O)N(C=N)OCCC | false | CCCCC(CC)C(C)(C)CCC | 204.251 | 49.2355 | 0.54767 | 4 | 1 | 25 | 70.46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.