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(S1)C(C)C | CN=c1[nH]cc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 156.254 | 44.2457 | 1.7301 | 2 | 1 | 22 | 28.15 |
O=CC1CCS(=O)(=O)NN1 | O=CC1CCS(=O)(=O)NN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCNN1 | 164.186 | 34.5272 | -1.6184 | 4 | 2 | 18 | 75.27 |
C=CC1=C(NC=O)N=NS1 | C=Cc1snnc1NC=O | false | CCCC1CCCC1CC | c1csnn1 | 155.182 | 39.6867 | 0.7494 | 4 | 1 | 15 | 54.88 |
CS(=O)(=O)C=C(N)CC#N | CS(=O)(=O)C=C(N)CC#N | true | CCCC(C)CC(C)(C)C | 160.198 | 37.3442 | -0.25522 | 4 | 1 | 18 | 83.95 | |
COC1=C2N=CN=C2SN1 | COc1[nH]sc2ncnc1-2 | false | CCC1CCC2CCCC12 | c1nc2c[nH]sc-2n1 | 155.182 | 37.4337 | 0.9796 | 4 | 1 | 15 | 50.8 |
CC(C)=CC1CS(=O)(=O)O1 | CC(C)=CC1CS(=O)(=O)O1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
NCC1=NSN=C1[N+]([O-])=O | NCc1nsnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cnsn1 | 160.158 | 34.4548 | -0.095 | 6 | 1 | 14 | 94.94 |
CC(C)(N=CN)S(C)(=O)=O | CC(C)(N=CN)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 164.23 | 41.6022 | -0.2459 | 3 | 1 | 22 | 72.52 | |
COC(C)=CS(=O)(=O)OC | COC(C)=CS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 166.198 | 36.6948 | 0.4703 | 4 | 0 | 20 | 52.6 | |
CCN1C(=N)SC(N)=C1C | CCn1c(C)c(N)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 157.242 | 42.9871 | 0.93959 | 4 | 2 | 21 | 54.8 |
N=C1SN=C2C=CCCN12 | N=c1snc2n1CCC=C2 | false | CC1CCC2CCCCC12 | N=c1snc2n1CCC=C2 | 153.21 | 39.6097 | 0.84097 | 4 | 1 | 17 | 41.67 |
CC1=C2CC(CN)C2=CS1 | Cc1scc2c1CC2CN | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 153.25 | 44.5554 | 1.65492 | 2 | 1 | 21 | 26.02 |
CC1CNS(=O)(=O)C1CN | CC1CNS(=O)(=O)C1CN | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
CCCC1=CC(OC)=CS1 | CCCc1cc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.25 | 44.866 | 2.7092 | 2 | 0 | 22 | 9.23 |
COC1C=C(C)CS1(=O)=O | COC1C=C(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC1=C(CO)SC(=N)N1N | Cc1c(CO)sc(=N)n1N | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 38.9739 | -0.45641 | 5 | 3 | 19 | 75.03 |
O=C1NC=C(S1)C1COC1 | O=c1[nH]cc(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]cc(C2COC2)s1 | 157.194 | 38.4997 | 0.5502 | 3 | 1 | 17 | 42.09 |
NC1=NC2=C(S1)C1NC1C2 | Nc1nc2c(s1)C1NC1C2 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)C1NC1C2 | 153.21 | 39.8951 | 0.2943 | 4 | 2 | 17 | 60.85 |
CCS(=O)(=O)C1(C)NC1C | CCS(=O)(=O)C1(C)NC1C | true | CCC(C)(C)C1(C)CC1C | C1CN1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 56.08 |
CN1N=CC(Cl)=C1CC#C | C#CCc1c(Cl)cnn1C | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 154.6 | 40.755 | 1.2492 | 2 | 0 | 17 | 17.82 |
CCCC1=CSC(N)=C1C | CCCc1csc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.266 | 47.4634 | 2.59122 | 2 | 1 | 23 | 26.02 |
O=C1SC2=C(S1)C1NC1C2 | O=c1sc2c(s1)C1NC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1sc2c(s1)C1NC1C2 | 171.246 | 41.8347 | 0.7388 | 4 | 1 | 15 | 39.01 |
CC(C)C(C)=NNC(N)=S | CC(=NNC(N)=S)C(C)C | false | CC(C)CCC(C)C(C)C | 159.258 | 47.8681 | 0.8515 | 2 | 2 | 23 | 50.41 | |
NC1=CS(=O)(=O)OCC1=C | C=C1COS(=O)(=O)C=C1N | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)OC1 | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
N#CC1CN1C1=NN=CS1 | N#CC1CN1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(N2CC2)s1 | 152.182 | 36.656 | 0.25028 | 5 | 0 | 14 | 52.58 |
ClC1=C2C=CCCN2C=C1 | Clc1ccn2c1C=CCC2 | false | CC1CCC2CCCCC12 | C1=Cc2cccn2CC1 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
CC1OC=CN(N)S1(=O)=O | CC1OC=CN(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)COC=CN1 | 164.186 | 34.6332 | -0.6607 | 4 | 1 | 18 | 72.63 |
NC1=C2C(=O)N=CC2=CS1 | Nc1scc2c1C(=O)N=C2 | false | CC1CCC2CCC(C)C12 | O=C1N=Cc2cscc21 | 152.178 | 40.6559 | 0.903 | 3 | 1 | 14 | 55.45 |
S=C1NN=C(C#N)C2CN12 | N#CC1=NNC(=S)N2CC12 | false | CCC1CCC(C)C2CC12 | S=C1NN=CC2CN12 | 152.182 | 39.2757 | -0.56172 | 3 | 1 | 14 | 51.19 |
CC1=CC(O)=C(S1)C(N)=N | Cc1cc(O)c(C(=N)N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
CC1C(C)C1C1=NC=NS1 | CC1C(C)C1c1ncns1 | false | CC1C(C)C1C1CCCC1 | c1nsc(C2CC2)n1 | 154.238 | 40.978 | 1.9075 | 3 | 0 | 20 | 25.78 |
CC#CCC1=NC=C(N)S1 | CC#CCc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
OC1CC2=C(SC=N2)C1=O | O=C1c2scnc2CC1O | false | CC1CC2CCCC2C1C | O=C1CCc2ncsc21 | 155.178 | 36.1553 | 0.2428 | 4 | 1 | 15 | 50.19 |
CCOS(=O)(=O)NC1CC1 | CCOS(=O)(=O)NC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CC1(CCO)CS(=O)(=O)N1 | CC1(CCO)CS(=O)(=O)N1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
CCC=CC1=NNC(=O)S1 | CCC=Cc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
O=S1(=O)NNCC2NCC12 | O=S1(=O)NNCC2NCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NNCC2NCC21 | 163.202 | 35.6369 | -2.2356 | 4 | 3 | 19 | 70.23 |
CCC1OS(=O)(=O)CC1=C | C=C1CS(=O)(=O)OC1CC | false | CCC1CC(C)(C)CC1C | C=C1COS(=O)(=O)C1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CNC1=C(Cl)C=C(OC)S1 | CNc1sc(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 177.656 | 45.4277 | 2.4518 | 3 | 1 | 18 | 21.26 |
OC1CCS(=O)(=O)C1C=O | O=CC1C(O)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCC1 | 164.182 | 34.2626 | -1.2667 | 4 | 1 | 18 | 71.44 |
CC12CC1CNN2C(N)=S | CC12CC1CNN2C(N)=S | true | CC(C)C1CCC2CC21C | C1NNC2CC12 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
C=CC1N(CS1(=O)=O)N=C | C=CC1N(N=C)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 160.198 | 39.1598 | -0.198 | 4 | 0 | 18 | 49.74 |
CC1CN(C)C(=S)N(C)C1 | CC1CN(C)C(=S)N(C)C1 | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 158.27 | 47.022 | 0.7846 | 1 | 0 | 24 | 6.48 |
CCS(=O)(=O)OC1COC1 | CCS(=O)(=O)OC1COC1 | true | CCC(C)(C)CC1CCC1 | C1COC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC(CO)S(=O)(=O)C1CO1 | CC(CO)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 66.9 |
N=C1NC=C(C#N)S1(=O)=O | N#CC1=CNC(=N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | N=C1NC=CS1(=O)=O | 157.154 | 33.4782 | -0.69585 | 4 | 2 | 13 | 93.81 |
C=C1N=CNC(=S)N2CC12 | C=C1N=CNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | C=C1N=CNC(=S)N2CC12 | 153.21 | 43.8597 | 0.1007 | 2 | 1 | 17 | 27.4 |
CCC1(C)NC(=S)NC1=C | C=C1NC(=S)NC1(C)CC | false | CCC1(C)CC(C)CC1C | C=C1CNC(=S)N1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
CC1CCN2SC=CC2=N1 | CC1CCN2SC=CC2=N1 | true | CC1CCC2CCCC2C1 | C1=CC2=NCCCN2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
CC1CC(O1)C1=NSN=C1 | CC1CC(c2cnsn2)O1 | false | CC1CC(C2CCCC2)C1 | c1nsnc1C1CCO1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 35.01 |
C=C1OC=CC2=NSN=C12 | C=C1OC=Cc2nsnc21 | false | CC1CCCC2CCCC12 | C=C1OC=Cc2nsnc21 | 152.178 | 39.062 | 1.5097 | 4 | 0 | 14 | 35.01 |
O=S1(=O)C2CC3CC1N2C3 | O=S1(=O)C2CC3CC1N2C3 | true | CC1(C)C2CC3CC2C1C3 | O=S1(=O)C2CC3CC1N2C3 | 159.21 | 35.9258 | -0.2074 | 3 | 0 | 19 | 37.38 |
CC(C=O)C1=NC(=N)SN1 | CC(C=O)c1nc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 36.7984 | 0.25307 | 4 | 2 | 17 | 69.6 |
O=S1(=O)OC2CCOCC12 | O=S1(=O)OC2CCOCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)OC2CCOCC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CN1C=C(C=O)C(Cl)=C1O | Cn1cc(C=O)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.572 | 37.4753 | 1.1966 | 3 | 1 | 16 | 42.23 |
CNC(=O)CC1=CSC=N1 | CNC(=O)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.21 | 39.8847 | 0.4316 | 3 | 1 | 18 | 41.99 |
O=CNCCC1=CSN=N1 | O=CNCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.198 | 37.6797 | -0.1734 | 4 | 1 | 17 | 54.88 |
CC1=CC(Cl)=CN1CC#N | Cc1cc(Cl)cn1CC#N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 154.6 | 39.792 | 1.9735 | 2 | 0 | 17 | 28.72 |
CC(C(=O)C=C)S(N)(=O)=O | C=CC(=O)C(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 37.7732 | -0.5815 | 3 | 1 | 19 | 77.23 | |
CC1=CC(=O)C=CS1(=O)=O | CC1=CC(=O)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CS(=O)(=O)C=C1 | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
ClC1=CN2C(CC2=C1)C=C | C=CC1Cc2cc(Cl)cn21 | false | CCC1CC2CC(C)CC12 | c1cc2n(c1)CC2 | 153.612 | 42.38 | 2.4247 | 1 | 0 | 18 | 4.93 |
CC(=CO)C1=CSN=C1N | CC(=CO)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 42.8062 | 1.6441 | 4 | 2 | 18 | 59.14 |
CC(C)(C)NC1=CSC=N1 | CC(C)(C)Nc1cscn1 | false | CC(C)(C)CC1CCCC1 | c1cscn1 | 156.254 | 45.4897 | 2.3535 | 3 | 1 | 22 | 24.92 |
COCCS(=O)(=O)C(C)C | COCCS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 166.242 | 40.7988 | 0.456 | 3 | 0 | 24 | 43.37 | |
CC(=C)C(O)CS(N)(=O)=O | C=C(C)C(O)CS(N)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 165.214 | 38.795 | -0.7881 | 3 | 2 | 21 | 80.39 | |
CC12CC1C(O)CS2(=O)=O | CC12CC1C(O)CS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)CCC2CC21 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CC1C2C(N)C2OS1(=O)=O | CC1C2C(N)C2OS1(=O)=O | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CC2O1 | 163.198 | 34.7202 | -0.9394 | 4 | 1 | 19 | 69.39 |
CC1NS(=O)(=O)COC=C1 | CC1C=COCS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)COC=CCN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
NCC1CC(O)S(=O)(=O)N1 | NCC1CC(O)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CN1N=CC(NC1=S)C#C | C#CC1C=NN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 153.21 | 44.6097 | -0.2061 | 2 | 1 | 17 | 27.63 |
CON1CCCCS1(=O)=O | CON1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.61 |
CC=C(C)C1=CSC(=N)N1 | CC=C(C)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
CC1=CSC(C=C)=C1C#N | C=Cc1scc(C)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
CC1C=COC1S(O)(=O)=O | CC1C=COC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=COCC1 | 164.182 | 34.7256 | 0.3803 | 3 | 1 | 18 | 63.6 |
C1CC2=CC3=C(SN=C3)N12 | c1nsc2c1cc1n2CC1 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1cc1n2CC1 | 150.206 | 41.314 | 1.6539 | 3 | 0 | 16 | 17.82 |
CCC1=CSN(OC)C1=N | CCc1csn(OC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 158.226 | 40.0457 | 0.64987 | 4 | 1 | 20 | 38.01 |
CNC1=C(C)N(C)C(=O)S1 | CNc1sc(=O)n(C)c1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 158.226 | 43.8437 | 0.79692 | 4 | 1 | 20 | 34.03 |
O=S1(=O)CON=C(C1)C#C | C#CC1=NOCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NOC1 | 159.166 | 36.0068 | -0.6219 | 4 | 0 | 15 | 55.73 |
N=C1C=CSN1CC1CC1 | N=c1ccsn1CC1CC1 | false | CC1CCCC1CC1CC1 | N=c1ccsn1CC1CC1 | 154.238 | 40.8877 | 1.43907 | 3 | 1 | 20 | 28.78 |
CN1OC(C)=NN(C)C1=S | CC1=NN(C)C(=S)N(C)O1 | false | CC1CC(C)C(C)C(C)C1 | S=C1NN=CON1 | 159.214 | 42.318 | 0.4135 | 3 | 0 | 19 | 28.07 |
NCC(=CS(N)(=O)=O)C#C | C#CC(=CS(N)(=O)=O)CN | false | CCC(CC)CC(C)(C)C | 160.198 | 39.0776 | -1.2493 | 3 | 2 | 18 | 86.18 | |
N=C1SNC=C1NCC#C | C#CCNc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 153.21 | 41.8471 | 0.60077 | 3 | 3 | 17 | 51.67 |
CC1(O)CC2OC2S1(=O)=O | CC1(O)CC2OC2S1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CCC2OC21 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 66.9 |
CCC1=C(SC=C1C)C=O | CCc1c(C)csc1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 43.8215 | 2.43142 | 2 | 0 | 20 | 17.07 |
CN1SC(N)=C(CO)C1=N | Cn1sc(N)c(CO)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.4799 | -0.35943 | 5 | 3 | 19 | 75.03 |
CNC1=CC=C(Cl)C(Cl)=C1 | CNc1ccc(Cl)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 176.046 | 46.0087 | 3.0351 | 1 | 1 | 17 | 12.03 |
O=S1(=O)OCC2(CC2)CO1 | O=S1(=O)OCC2(CC2)CO1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)OCC2(CC2)CO1 | 164.182 | 32.4908 | 0.0582 | 4 | 0 | 18 | 52.6 |
ClC1=CSC2=C1CC1CN21 | Clc1csc2c1CC1CN21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)N1CC1C2 | 171.652 | 44.167 | 2.1462 | 2 | 0 | 16 | 3.01 |
CCN1CS(=O)(=O)C1C=C | C=CC1N(CC)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.38 |
CCC1=NOC(CN)=C1Cl | CCc1noc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 160.604 | 38.7824 | 1.3491 | 3 | 1 | 19 | 52.05 |
CC1=C(C=C)C=CS1(=O)=O | C=CC1=C(C)S(=O)(=O)C=C1 | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
CC(N)CCC1=CN=CS1 | CC(N)CCc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 156.254 | 44.0844 | 1.4229 | 3 | 1 | 22 | 38.91 |
CC(=O)NC1CCS1(=O)=O | CC(=O)NC1CCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
OC1CC(C1)C1=CSN=C1 | OC1CC(c2cnsc2)C1 | false | CC1CC(C2CCCC2)C1 | c1nscc1C1CCC1 | 155.222 | 40.0958 | 1.3814 | 3 | 1 | 19 | 33.12 |
CC1=C(NC=N)C(Cl)=CO1 | Cc1occ(Cl)c1NC=N | false | CCCC1C(C)CCC1C | c1ccoc1 | 158.588 | 40.8614 | 2.26039 | 2 | 2 | 17 | 49.02 |
O1C=NC=C1C1=CSC=C1 | c1ncc(-c2ccsc2)o1 | false | C1CCC(C2CCCC2)C1 | c1ncc(-c2ccsc2)o1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
NC1=CC=C(Cl)C(Cl)=C1O | Nc1ccc(Cl)c(Cl)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
CC(O)C=CC1=CN=CS1 | CC(O)C=Cc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.222 | 42.8288 | 1.5371 | 3 | 1 | 19 | 33.12 |
O=S1(=O)CCNN=CCO1 | O=S1(=O)CCNN=CCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCNN=CCO1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
C=NNC(=S)N1CCCC1 | C=NNC(=S)N1CCCC1 | true | CCCC(C)C1CCCC1 | C1CCNC1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.