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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1CC2(CN2)CNC1=S | ON1CC2(CNC1=S)CN2 | false | CC1CCC2(CC2)CC1C | S=C1NCC2(CN1)CN2 | 159.214 | 39.8269 | -1.0923 | 3 | 3 | 19 | 57.44 |
CC1=CC(Cl)=C(N)C=C1N | Cc1cc(Cl)c(N)cc1N | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 156.616 | 45.0138 | 1.81282 | 2 | 2 | 19 | 52.04 |
O=S1(=O)C2CCCCC1O2 | O=S1(=O)C2CCCCC1O2 | true | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CCCCC1O2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CC(N1CC1)C1=CN=CS1 | CC(c1cncs1)N1CC1 | false | CC(C1CCCC1)C1CC1 | c1ncc(CN2CC2)s1 | 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 15.9 |
CCC1=C(C)SC(N)=C1N | CCc1c(C)sc(N)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.254 | 47.2588 | 1.78332 | 3 | 2 | 22 | 52.04 |
CN(C=C(C)CN)C(N)=S | CC(=CN(C)C(N)=S)CN | false | CCC(C)CC(C)C(C)C | 159.258 | 47.3598 | 0.0243 | 2 | 2 | 23 | 55.28 | |
CNC1=C(C=CS1)C(C)N | CNc1sccc1C(C)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.254 | 46.4681 | 1.8095 | 3 | 2 | 22 | 38.05 |
O=S1(=O)CN2N=CCC2=N1 | O=S1(=O)CN2N=CCC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CN2N=CCC2=N1 | 159.17 | 36.1698 | -0.6227 | 4 | 0 | 15 | 62.1 |
CC1CNC(=S)N2CC12C | CC1CNC(=S)N2CC12C | true | CC1CCC(C)C2(C)CC12 | S=C1NCCC2CN12 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.04 |
CC(C)=CS(=O)(=O)ON=C | C=NOS(=O)(=O)C=C(C)C | false | CCCC(C)(C)CC(C)C | 163.198 | 38.9848 | 0.8721 | 4 | 0 | 19 | 55.73 | |
C1CN1C=NC1=NSC=C1 | C(=Nc1ccsn1)N1CC1 | false | C1CCC(CCC2CC2)C1 | C(=Nc1ccsn1)N1CC1 | 153.21 | 41.839 | 1.1185 | 3 | 0 | 17 | 28.26 |
C=C1C=CCC(=O)S1(=O)=O | C=C1C=CCC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1C=CCC(=O)S1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
ON=C1OC(CC=C)=CS1 | C=CCc1csc(=NO)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 157.194 | 37.8355 | 1.3595 | 4 | 1 | 17 | 45.73 |
O=C1NC2=C(S1)C1CC1C2 | O=c1[nH]c2c(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1CC1C2 | 153.206 | 39.4917 | 1.096 | 2 | 1 | 17 | 32.86 |
C=C1C(=O)CC2=CSN=C12 | C=C1C(=O)Cc2csnc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Cc2csnc21 | 151.19 | 39.859 | 1.2815 | 3 | 0 | 15 | 29.96 |
NCC(C#C)S(=O)(=O)NO | C#CC(CN)S(=O)(=O)NO | false | CCC(CC)C(C)(C)CC | 164.186 | 35.5174 | -1.7445 | 4 | 3 | 18 | 92.42 | |
C=CCCN1SC=CC1=N | C=CCCn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 154.238 | 42.9777 | 1.60517 | 3 | 1 | 20 | 28.78 |
NC1=C2CC(C#N)C2=NS1 | N#CC1Cc2c1nsc2N | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 151.194 | 38.5844 | 0.88858 | 4 | 1 | 15 | 62.7 |
CC1=C(CO)SC(C=C)=N1 | C=Cc1nc(C)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 42.8648 | 1.58682 | 3 | 1 | 19 | 33.12 |
CS(=O)(=O)C=CCNC=O | CS(=O)(=O)C=CCNC=O | true | CCCCCCC(C)(C)C | 163.198 | 38.0505 | -0.7093 | 3 | 1 | 19 | 63.24 | |
CN1C=C(C)C(=C)NC1=S | C=C1NC(=S)N(C)C=C1C | false | CC1CC(C)C(C)CC1C | C=C1C=CNC(=S)N1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
CNN1C(CNC1=S)C#N | CNN1C(=S)NCC1C#N | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 156.214 | 40.9004 | -0.79692 | 3 | 2 | 18 | 51.09 |
CCC1=C(CO)C(=O)SN1 | CCc1[nH]sc(=O)c1CO | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 159.21 | 40.2405 | 0.4911 | 3 | 2 | 19 | 53.09 |
CN(C(=C)CO)S(N)(=O)=O | C=C(CO)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.202 | 37.096 | -1.3723 | 3 | 2 | 20 | 83.63 | |
CCC1=C(CN)SC(=O)N1 | CCc1[nH]c(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 158.226 | 42.2091 | 0.4575 | 3 | 2 | 20 | 58.88 |
ClC1=C2NC(=N)CN2C=C1 | N=C1Cn2ccc(Cl)c2N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cn2cccc2N1 | 155.588 | 40.7914 | 1.54427 | 2 | 2 | 16 | 40.81 |
OC(C#C)C1=C(Cl)C=CS1 | C#CC(O)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 172.636 | 43.1218 | 2.0681 | 2 | 1 | 15 | 20.23 |
CCOC1=CC(N)=C(O)S1 | CCOc1cc(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 159.21 | 41.5652 | 1.4346 | 4 | 2 | 19 | 55.48 |
CC(C)C1=CN=CS1(=O)=O | CC(C)C1=CN=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.21 | 40.3328 | 0.9405 | 3 | 0 | 19 | 46.5 |
C=C1CC2NCC2S1(=O)=O | C=C1CC2NCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | C=C1CC2NCC2S1(=O)=O | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
O=S1(=O)CN2N=CC=CC12 | O=S1(=O)CN2N=CC=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CN2N=CC=CC21 | 158.182 | 37.0458 | -0.444 | 4 | 0 | 16 | 49.74 |
CC1COS(=O)(=O)C11CO1 | CC1COS(=O)(=O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)OCCC12CO2 | 164.182 | 32.7188 | -0.291 | 4 | 0 | 18 | 55.9 |
N#CC=CCC1=NSC=N1 | N#CC=CCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 151.194 | 38.366 | 1.16038 | 4 | 0 | 15 | 49.57 |
CC=C1COC2=C1C=NS2 | CC=C1COc2sncc21 | false | CCC1CCC2CCCC12 | C=C1COc2sncc21 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
CCS(=O)(=O)NOCCN | CCS(=O)(=O)NOCCN | true | CCCCCC(C)(C)CC | 168.218 | 37.6029 | -1.184 | 4 | 2 | 22 | 81.42 | |
CC1NC2=CSC=C2C=C1 | CC1C=Cc2cscc2N1 | false | CC1CCC2CCCC2C1 | C1=Cc2cscc2NC1 | 151.234 | 46.4377 | 2.5753 | 2 | 1 | 19 | 12.03 |
COC1=C(CCO)C=NS1 | COc1sncc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.4558 | 0.6865 | 4 | 1 | 19 | 42.35 |
CCC1=NC(=O)SN1N=C | C=Nn1sc(=O)nc1CC | false | CCC1CC(C)CC1CC | O=c1nc[nH]s1 | 157.198 | 40.699 | 0.3309 | 5 | 0 | 17 | 47.25 |
C=C1C=CC2(CC2)S1(=O)=O | C=C1C=CC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | C=C1C=CC2(CC2)S1(=O)=O | 156.206 | 39.1648 | 1.0173 | 2 | 0 | 18 | 34.14 |
OC=C1C=NS(=O)(=O)N=C1 | O=S1(=O)N=CC(=CO)C=N1 | false | CCC1CCC(C)(C)CC1 | C=C1C=NS(=O)(=O)N=C1 | 160.154 | 36.6156 | -0.1717 | 3 | 1 | 14 | 79.09 |
CC1=C(CNC1)S(O)(=O)=O | CC1=C(S(=O)(=O)O)CNC1 | false | CC1CCCC1C(C)(C)C | C1=CCNC1 | 163.198 | 37.1183 | -0.2486 | 3 | 2 | 19 | 66.4 |
CC1(C)CCCNS1(=O)=O | CC1(C)CCCNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
CCCN1C=C(N)SC1=O | CCCn1cc(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 43.2824 | 0.902 | 4 | 1 | 20 | 48.02 |
C=CCCC1=CNC(=O)S1 | C=CCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 43.4577 | 1.555 | 2 | 1 | 19 | 32.86 |
CN1C=CC(Cl)=C1C1CC1 | Cn1ccc(Cl)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1c[nH]c(C2CC2)c1 | 155.628 | 42.398 | 2.5559 | 1 | 0 | 20 | 4.93 |
CN=C1NC2=C(S1)C=CO2 | CN=c1[nH]c2occc2s1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2occc2s1 | 154.194 | 39.9287 | 1.3529 | 3 | 1 | 16 | 41.29 |
O=CCC1OC2=NSC=C12 | O=CCC1Oc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CO2 | 155.178 | 36.164 | 1.1656 | 4 | 0 | 15 | 39.19 |
CC1(O)C2CN2NS1(=O)=O | CC1(O)C2CN2NS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CN2N1 | 164.186 | 33.1733 | -1.7729 | 4 | 2 | 18 | 69.41 |
CC1=CSC2=C1OCCN2 | Cc1csc2c1OCCN2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)NCCO2 | 155.222 | 43.0407 | 1.86082 | 3 | 1 | 19 | 21.26 |
C=CC1NNC(=S)NC1=O | C=CC1NNC(=S)NC1=O | true | CCC1CCC(C)CC1C | O=C1CNNC(=S)N1 | 157.198 | 40.9971 | -0.9501 | 3 | 3 | 17 | 53.16 |
CC1=C(SN=C1)C=CC#N | Cc1cnsc1C=CC#N | false | CCCCC1CCCC1C | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
S=C1NNCC2(CN12)C#C | C#CC12CNNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NNCC2CN12 | 153.21 | 42.0064 | -0.9333 | 2 | 2 | 17 | 27.07 |
S=C(N1CC1)N1C=CC=N1 | S=C(N1CC1)n1cccn1 | false | CC(C1CCCC1)C1CC1 | S=C(N1CC1)n1cccn1 | 153.21 | 41.796 | 0.3317 | 3 | 0 | 17 | 20.83 |
NCC1=CCNC(=S)N1O | NCC1=CCNC(=S)N1O | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 159.214 | 41.3636 | -0.5917 | 3 | 3 | 19 | 61.52 |
CNS(=O)(=O)C(C=C)=CC | C=CC(=CC)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
OC12CC(C1)S(=O)(=O)CC2 | O=S1(=O)CCC2(O)CC1C2 | false | CC12CCC(C)(C)C(C1)C2 | O=S1(=O)CCC2CC1C2 | 162.21 | 36.3756 | -0.3016 | 3 | 1 | 20 | 54.37 |
CCC1OC1C1=CSN=C1 | CCC1OC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CO1 | 155.222 | 40.019 | 1.993 | 3 | 0 | 19 | 25.42 |
CC1=CC(N)COS1(=O)=O | CC1=CC(N)COS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC=CC(C)NC(=S)NN | CC=CC(C)NC(=S)NN | true | CCCC(C)CC(C)CC | 159.258 | 47.3328 | 0.2888 | 2 | 3 | 23 | 50.08 | |
CNC1=NS(=O)(=O)C(C)=N1 | CNC1=NS(=O)(=O)C(C)=N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 161.186 | 38.5235 | -0.6764 | 4 | 1 | 17 | 70.89 |
CNS(=O)(=O)N(C)N=CC | CC=NN(C)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 165.218 | 39.9085 | -0.6119 | 3 | 1 | 21 | 61.77 | |
CCN=C1N(C)OC=C1Cl | CCN=c1c(Cl)con1C | false | CCCC1C(C)CCC1C | N=c1cco[nH]1 | 160.604 | 38.793 | 1.1921 | 3 | 0 | 19 | 30.43 |
CC1=C(SC=C1)C(=C)C#C | C#CC(=C)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 148.23 | 46.923 | 2.70292 | 1 | 0 | 18 | 0 |
CCN(C)C1=CSC(=O)S1 | CCN(C)c1csc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1sccs1 | 175.278 | 47.41 | 1.6259 | 4 | 0 | 19 | 20.31 |
OC1(CC2=NSN=C12)C#C | C#CC1(O)Cc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Cc2nsnc21 | 152.178 | 36.3428 | -0.085 | 4 | 1 | 14 | 46.01 |
ONC(=S)N1C=CCN=C1 | ONC(=S)N1C=CCN=C1 | true | CCC(C)C1CCCCC1 | C1=CNC=NC1 | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
NC1=NCC(O)S(=O)(=O)C1 | NC1=NCC(O)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=NCC1 | 164.186 | 36.283 | -1.9096 | 5 | 2 | 18 | 92.75 |
NC=C(CO)S(=O)(=O)C=C | C=CS(=O)(=O)C(=CN)CO | false | CCC(CC)C(C)(C)CC | 163.198 | 38.473 | -0.6629 | 4 | 2 | 19 | 80.39 | |
CC1=C(SC=N1)C(=C)CN | C=C(CN)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
CCNS(=O)(=O)N(N)CC | CCNS(=O)(=O)N(N)CC | true | CCCC(C)(C)C(C)CC | 167.234 | 39.1639 | -0.9637 | 3 | 2 | 23 | 75.43 | |
CN(CCCC=C)C(N)=S | C=CCCCN(C)C(N)=S | false | CCCCCC(C)C(C)C | 158.27 | 48.8464 | 1.128 | 1 | 1 | 24 | 29.26 | |
OC1=C(COC=C)C=CS1 | C=COCc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 40.9698 | 2.1138 | 3 | 1 | 18 | 29.46 |
CON=CNCS(C)(=O)=O | CON=CNCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
NCCC=CCS(O)(=O)=O | NCCC=CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 165.214 | 39.227 | -0.2208 | 3 | 2 | 21 | 80.39 | |
O=S1(=O)CC=C2CC=CN12 | O=S1(=O)CC=C2CC=CN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2CC=CN21 | 157.194 | 37.4658 | 0.4331 | 2 | 0 | 17 | 37.38 |
CC1=CCC2=C1C=C(O)S2 | CC1=CCc2sc(O)cc21 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CC#CCS(=O)(=O)N1CC1 | CC#CCS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 159.21 | 38.8098 | -0.3449 | 2 | 0 | 19 | 37.15 |
CCN(C(C)C#N)C(N)=S | CCN(C(N)=S)C(C)C#N | false | CCC(C)C(CC)C(C)C | 157.242 | 44.2404 | 0.46398 | 2 | 1 | 21 | 53.05 | |
C#CC(C#N)C1=NSC=C1 | C#CC(C#N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 148.19 | 39.301 | 1.38348 | 3 | 0 | 14 | 36.68 |
C=CCC1=CC(=CS1)C#N | C=CCc1cc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 149.218 | 42.935 | 2.34828 | 2 | 0 | 17 | 23.79 |
NC1=C(CC=C)NC(=O)S1 | C=CCc1[nH]c(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 156.21 | 43.2531 | 0.7471 | 3 | 2 | 18 | 58.88 |
CC=CNS(=O)(=O)CC=O | CC=CNS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
O=S1(=O)C2CC2C2CCN12 | O=S1(=O)C2CC2C2CCN21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CC2C2CCN21 | 159.21 | 35.9258 | -0.2074 | 2 | 0 | 19 | 37.38 |
N=CN1OC2CC1S2(=O)=O | N=CN1OC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CC1ON2 | 162.17 | 32.8205 | -0.68863 | 4 | 1 | 16 | 70.46 |
O1C=CC2=NSN=C2N=C1 | C1=Cc2nsnc2N=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2nsnc2N=CO1 | 153.166 | 38.18 | 1.1988 | 5 | 0 | 13 | 47.37 |
NCCC1C=CNS1(=O)=O | NCCC1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC1CN=C2N1OC=C2Cl | CC1CN=C2C(Cl)=CON21 | false | CC1CCC2C(C)CCC12 | C1=CC2=NCCN2O1 | 158.588 | 38.624 | 1.1144 | 3 | 0 | 17 | 24.83 |
CC1=CNC(=N1)S(N)(=O)=O | Cc1c[nH]c(S(N)(=O)=O)n1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 161.186 | 34.6979 | -0.63448 | 3 | 2 | 17 | 88.84 |
CC1C=COC(=C)S1(=O)=O | C=C1OC=CC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1OC=CCS1(=O)=O | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
NC1CC(C1)C1=NSC=C1 | NC1CC(c2ccsn2)C1 | false | CC1CC(C2CCCC2)C1 | c1cc(C2CCC2)ns1 | 154.238 | 42.0644 | 1.3478 | 3 | 1 | 20 | 38.91 |
O=CN1NCC2=C1SC=N2 | O=CN1NCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NNC2 | 155.182 | 37.4967 | 0.1241 | 4 | 1 | 15 | 45.23 |
ClC1=CN(NC1=O)N1CC1 | O=c1[nH]n(N2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | O=c1ccn(N2CC2)[nH]1 | 159.576 | 38.0137 | -0.2186 | 3 | 1 | 16 | 40.8 |
OC1=C(C=C)C(C=O)=CS1 | C=Cc1c(C=O)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 41.4623 | 1.9092 | 3 | 1 | 16 | 37.3 |
CC1CCC(C1)S(N)(=O)=O | CC1CCC(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CCCC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
O=S1(=O)CC=CCC=CO1 | O=S1(=O)CC=CCC=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CCC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CNS(=O)(=O)C1NCC=C1 | CNS(=O)(=O)C1C=CCN1 | false | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 162.214 | 38.9102 | -0.9789 | 3 | 2 | 20 | 58.2 |
OCC1N(CS1(=O)=O)C=N | N=CN1CS(=O)(=O)C1CO | false | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 164.186 | 35.2833 | -1.40023 | 4 | 2 | 18 | 81.46 |
O=C1NC2=C(SN=C12)C#C | C#Cc1snc2c1NC2=O | false | CCC1CCC2C(C)CC12 | O=C1Nc2csnc21 | 150.162 | 38.0022 | 0.6901 | 3 | 1 | 12 | 41.99 |
C=CC(=O)NC1=NC=CS1 | C=CC(=O)Nc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 154.194 | 40.9407 | 1.2676 | 3 | 1 | 16 | 41.99 |
CN(C(N)=S)C(C)=C(C)C | CC(C)=C(C)N(C)C(N)=S | false | CC(C)C(C)C(C)C(C)C | 158.27 | 48.5964 | 1.4756 | 1 | 1 | 24 | 29.26 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.