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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=COC(C=CC#C)=C1 | C#CC=Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 152.58 | 41.585 | 2.5794 | 1 | 0 | 15 | 13.14 |
CN=CNC(=S)N1CC1C | CN=CNC(=S)N1CC1C | true | CCCCC(C)C1CC1C | C1CN1 | 157.242 | 46.3177 | 0.2231 | 2 | 1 | 21 | 27.4 |
CON(C)S(=O)(=O)C=CN | CON(C)S(=O)(=O)C=CN | true | CCCC(C)(C)C(C)CC | 166.202 | 37.0192 | -0.7607 | 4 | 1 | 20 | 72.63 | |
OC1CCN(C=C)S1(=O)=O | C=CN1CCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 163.198 | 36.4466 | -0.5162 | 3 | 1 | 19 | 57.61 |
CC1CNS(=O)(=O)C1=NO | CC1CNS(=O)(=O)C1=NO | true | CCC1C(C)CCC1(C)C | N=C1CCNS1(=O)=O | 164.186 | 35.308 | -0.6568 | 4 | 2 | 18 | 78.76 |
O=CCC1=NCS(=O)(=O)N1 | O=CCC1=NCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CN=CN1 | 162.17 | 35.0385 | -1.1356 | 4 | 1 | 16 | 75.6 |
O=S1(=O)CCOC=C1C#C | C#CC1=COCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=COCC1 | 158.178 | 36.6548 | -0.094 | 3 | 0 | 16 | 43.37 |
NS(=O)(=O)C1=CN=CN=C1 | NS(=O)(=O)c1cncnc1 | false | CC(C)(C)C1CCCCC1 | c1cncnc1 | 159.17 | 33.4052 | -0.876 | 4 | 1 | 15 | 85.94 |
NCS(=O)(=O)N(O)CC=C | C=CCN(O)S(=O)(=O)CN | false | CCCC(C)C(C)(C)CC | 166.202 | 36.6637 | -0.8904 | 4 | 2 | 20 | 83.63 | |
OC1C2(CC2)CNS1(=O)=O | O=S1(=O)NCC2(CC2)C1O | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CC2)CN1 | 163.198 | 34.5963 | -0.982 | 3 | 2 | 19 | 66.4 |
S=C1NCC2C(N1)C2C#N | N#CC1C2CNC(=S)NC12 | false | CCC1C2CCC(C)CC12 | S=C1NCC2CC2N1 | 153.21 | 40.1174 | -0.39772 | 2 | 2 | 17 | 47.85 |
C1COC2=CNSC2=NN1 | C1=C2OCCNN=C2SN1 | false | C1CCC2CCCC2CC1 | C1=C2OCCNN=C2SN1 | 157.198 | 40.1994 | 0.0125 | 5 | 2 | 17 | 45.65 |
OCCC=C1CNC(=S)N1 | OCCC=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | C=C1CNC(=S)N1 | 158.226 | 43.5222 | -0.2696 | 2 | 3 | 20 | 44.29 |
CN1CC2OCS(=O)(=O)C12 | CN1CC2OCS(=O)(=O)C21 | false | CC1CC2CCC(C)(C)C12 | O=S1(=O)COC2CNC21 | 163.198 | 35.0778 | -0.971 | 4 | 0 | 19 | 46.61 |
CCC1=NSN=C1NC=O | CCc1nsnc1NC=O | false | CCCC1CCCC1CC | c1cnsn1 | 157.198 | 38.9737 | 0.6688 | 4 | 1 | 17 | 54.88 |
O1C=CC=C1C1=CSC=C1 | c1coc(-c2ccsc2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2ccsc2)c1 | 150.202 | 42.021 | 3.0081 | 2 | 0 | 16 | 13.14 |
CCN1C=NC(C)S1(=O)=O | CCN1C=NC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
O=CCN1C=NCS1(=O)=O | O=CCN1C=NCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
OCC12CN1NS(=O)(=O)C2 | O=S1(=O)CC2(CO)CN2N1 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CN2N1 | 164.186 | 33.4453 | -2.1189 | 4 | 2 | 18 | 69.41 |
NS(=O)(=O)C1=NC=CCN1 | NS(=O)(=O)C1=NC=CCN1 | true | CC(C)(C)C1CCCCC1 | C1=CN=CNC1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
ON1C(=N)C(NC1=S)C#C | C#CC1NC(=S)N(O)C1=N | false | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 155.182 | 39.7069 | -0.45523 | 3 | 3 | 15 | 59.35 |
COCC1=C(SN=N1)C=C | C=Cc1snnc1COC | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 40.713 | 1.3275 | 4 | 0 | 18 | 35.01 |
CC(N)C1=C(C)OC=C1Cl | Cc1occ(Cl)c1C(C)N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 159.616 | 41.0574 | 2.26112 | 2 | 1 | 20 | 39.16 |
CC(=N)NN=C1OC=CS1 | CC(=N)NN=c1occs1 | false | CC(C)CCC1CCCC1 | N=c1occs1 | 157.198 | 38.6844 | 0.74357 | 4 | 2 | 17 | 61.38 |
NC1=NSC(=N1)C(=C)CO | C=C(CO)c1nc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.198 | 40.4412 | 0.1258 | 5 | 2 | 17 | 72.03 |
OC1C2C1S(=O)(=O)OC2=C | C=C1OS(=O)(=O)C2C(O)C12 | false | CC1CC(C)(C)C2C(C)C12 | C=C1OS(=O)(=O)C2CC12 | 162.166 | 32.4296 | -0.7806 | 4 | 1 | 16 | 63.6 |
COC1=C(C=NS1)N(C)C | COc1sncc1N(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 42.993 | 1.2177 | 4 | 0 | 20 | 25.36 |
CNC1=NC(=O)NC=C1Cl | CNc1nc(=O)[nH]cc1Cl | false | CCC1CC(C)CCC1C | O=c1nccc[nH]1 | 159.576 | 39.4144 | 0.465 | 3 | 2 | 16 | 57.78 |
CC(=N)NOC1=CN=CS1 | CC(=N)NOc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.198 | 39.2784 | 1.02367 | 4 | 2 | 17 | 58 |
ONC(=S)NCC#CC#C | C#CC#CCNC(=S)NO | false | CCCCCCC(C)CC | 154.194 | 42.1319 | -0.5237 | 2 | 3 | 16 | 44.29 | |
CC12COC1CCS2(=O)=O | CC12COC1CCS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)CCC2OCC21 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CC(N)C1=C(C)SC(N)=C1 | Cc1sc(N)cc1C(C)N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.254 | 46.0708 | 1.65842 | 3 | 2 | 22 | 52.04 |
COC1=CN(C)C(O)=C1Cl | COc1cn(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.6398 | 1.3927 | 3 | 1 | 18 | 34.39 |
CC1=C(N)C2=C(ON=C2)S1 | Cc1sc2oncc2c1N | false | CC1CC2CCCC2C1C | c1cc2cnoc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CCC1=CSC(C)=C1C=O | CCc1csc(C)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 43.8215 | 2.43142 | 2 | 0 | 20 | 17.07 |
NN=CCC1=CNC(=O)S1 | NN=CCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.3231 | -0.0766 | 4 | 2 | 17 | 71.24 |
CCC(C)(CO)S(N)(=O)=O | CCC(C)(CO)S(N)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 167.23 | 38.889 | -0.5641 | 3 | 2 | 23 | 80.39 | |
CC1=NN=C(S1)C(=C)C=O | C=C(C=O)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 154.194 | 39.744 | 1.05862 | 4 | 0 | 16 | 42.85 |
CCNC(=S)NCC1CC1 | CCNC(=S)NCC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 158.27 | 47.0014 | 0.8804 | 1 | 2 | 24 | 24.06 |
CC1CNC2=C1C=C(C)S2 | Cc1cc2c(s1)NCC2C | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)NCC2 | 153.25 | 45.9607 | 2.58552 | 2 | 1 | 21 | 12.03 |
CCC#CC(=O)S(O)(=O)=O | CCC#CC(=O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.166 | 34.6226 | -0.1858 | 3 | 1 | 16 | 71.44 | |
CCC1CN(C1)C(=S)NO | CCC1CN(C(=S)NO)C1 | false | CCC1CC(C(C)CC)C1 | C1CNC1 | 160.242 | 42.8742 | 0.5919 | 2 | 2 | 22 | 35.5 |
O=C1C=NNC(=S)N2CC12 | O=C1C=NNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | O=C1C=NNC(=S)N2CC12 | 155.182 | 39.7267 | -0.8864 | 3 | 1 | 15 | 44.47 |
CC1=NN2C=CSC2=C1Cl | Cc1nn2ccsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccn2n1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
NN1C(=C)CC(=C)S1(=O)=O | C=C1CC(=C)S(=O)(=O)N1N | false | CC1CC(C)C(C)(C)C1C | C=C1CC(=C)S(=O)(=O)N1 | 160.198 | 37.8432 | -0.077 | 3 | 1 | 18 | 63.4 |
CC(C)NC(=S)N(N)C=C | C=CN(N)C(=S)NC(C)C | false | CCC(C)C(C)CC(C)C | 159.258 | 47.0931 | 0.5885 | 2 | 2 | 23 | 41.29 | |
CC=C(C)COS(N)(=O)=O | CC=C(C)COS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.214 | 38.4902 | 0.1727 | 3 | 1 | 21 | 69.39 | |
CC1OC(C2CO2)S1(=O)=O | CC1OC(C2CO2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)COC1C1CO1 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 55.9 |
C=COCCS(=O)(=O)C#C | C#CS(=O)(=O)CCOC=C | false | CCCCCC(C)(C)CC | 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 | |
CC=CC1CCNC(=S)N1 | CC=CC1CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CN1NS(=O)(=O)C2CC1C2 | CN1NS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)NNC2CC1C2 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
OCS(=O)(=O)OCCC#C | C#CCCOS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 164.182 | 35.4076 | -0.6941 | 4 | 1 | 18 | 63.6 | |
OC(CC=C)C1=CN=CS1 | C=CCC(O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
CS(=O)(=O)C(O)CCCO | CS(=O)(=O)C(O)CCCO | true | CCCCC(C)C(C)(C)C | 168.214 | 37.1704 | -0.8781 | 4 | 2 | 22 | 74.6 | |
NC1=NC=CC=C(Cl)C1=O | Nc1ncccc(Cl)c1=O | false | CC1CCCCC(C)C1C | O=c1ccccnc1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
CCOCC1CS(=O)(=O)O1 | CCOCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC1C2COS(=O)(=O)C12O | CC1C2COS(=O)(=O)C12O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)OCC2CC21 | 164.182 | 32.4756 | -0.6991 | 4 | 1 | 18 | 63.6 |
CN1CCONS(=O)(=O)C1 | CN1CCONS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CNCCON1 | 166.202 | 35.5045 | -1.2597 | 4 | 1 | 20 | 58.64 |
NS(=O)(=O)N(O)CC1CC1 | NS(=O)(=O)N(O)CC1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 166.202 | 34.3237 | -0.7089 | 3 | 2 | 20 | 83.63 |
CNS(=O)(=O)CC(C)=NN | CNS(=O)(=O)CC(C)=NN | true | CCC(C)CC(C)(C)CC | 165.218 | 40.1429 | -1.1298 | 4 | 2 | 21 | 84.55 | |
CC(C=O)C1=NC(C)=CS1 | Cc1csc(C(C)C=O)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 41.33 | 1.75392 | 3 | 0 | 19 | 29.96 |
CNC=CS(=O)(=O)CC#N | CNC=CS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 160.198 | 37.5995 | -0.38462 | 4 | 1 | 18 | 69.96 | |
O=S1(=O)CC2(COC2)CN1 | O=S1(=O)CC2(CN1)COC2 | false | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CC2(CN1)COC2 | 163.198 | 35.0415 | -1.064 | 3 | 1 | 19 | 55.4 |
CS(=O)(=O)C1COC(=O)C1 | CS(=O)(=O)C1COC(=O)C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CCCO1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CCN1CCS(=O)(=O)C=N1 | CCN1CCS(=O)(=O)C=N1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)C=NNCC1 | 162.214 | 39.5258 | -0.32 | 4 | 0 | 20 | 49.74 |
CN=C1C=CON1C(N)=S | CN=c1ccon1C(N)=S | false | CCC1CCCC1C(C)C | N=c1cco[nH]1 | 157.198 | 40.3684 | -0.2967 | 4 | 1 | 17 | 56.45 |
CC1=CCN=C2C=CSN12 | CC1=CCN=C2C=CSN12 | true | CC1CCCC2CCCC12 | C1=CN2SC=CC2=NC1 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
NC1=C2C=CSC2=NN1O | Nc1c2ccsc2nn1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]nc2s1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
C=CC1COS(=O)(=O)C1=C | C=CC1COS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1CCOS1(=O)=O | 160.194 | 37.6988 | 0.6623 | 3 | 0 | 18 | 43.37 |
C#CCC1=CSC(=N1)C#N | C#CCc1csc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
CC(C)(N)C1=C(Cl)C=NO1 | CC(C)(N)c1oncc1Cl | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 160.604 | 38.7264 | 1.5218 | 3 | 1 | 19 | 52.05 |
NCCCC1=CSC(=N)N1 | N=c1[nH]c(CCCN)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 41.8998 | 0.44697 | 3 | 3 | 21 | 65.66 |
C=CC(C#C)C1=CSN=N1 | C#CC(C=C)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 150.206 | 41.68 | 1.4409 | 3 | 0 | 16 | 25.78 |
COC1=NSC2=C1C=CN2 | COc1nsc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
OC1=CC=NC2=CSN=C12 | Oc1ccnc2csnc12 | false | CC1CCCC2CCCC12 | c1cnc2csnc2c1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
CC(C)S(=O)(=O)CN=CN | CC(C)S(=O)(=O)CN=CN | true | CCCCC(C)(C)C(C)C | 164.23 | 41.6022 | -0.2459 | 3 | 1 | 22 | 72.52 | |
CS(=O)(=O)C1C=CCC1=C | C=C1CC=CC1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1CC=CC1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
NC(CC=C)CS(O)(=O)=O | C=CCC(N)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 165.214 | 39.205 | -0.2224 | 3 | 2 | 21 | 80.39 | |
C=CC1NC2CC2S1(=O)=O | C=CC1NC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CNC2CC21 | 159.21 | 38.2335 | -0.3426 | 3 | 1 | 19 | 46.17 |
O=C1NC(=CS1)C#CC#N | N#CC#Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 150.162 | 37.4307 | 0.31148 | 3 | 1 | 12 | 56.65 |
S=C1NC=CC2=CCNN12 | S=C1NC=CC2=CCNN12 | true | CC1CCCC2CCCC12 | S=C1NC=CC2=CCNN12 | 153.21 | 42.7984 | 0.0923 | 2 | 2 | 17 | 27.3 |
NC1=C(N)C2=C(O1)C=NS2 | Nc1oc2cnsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sncc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
OCC12CC1NCS2(=O)=O | O=S1(=O)CNC2CC21CO | false | CCC12CC1CCC2(C)C | O=S1(=O)CNC2CC21 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
CNCC1CC1S(N)(=O)=O | CNCC1CC1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 164.23 | 38.9289 | -1.1172 | 3 | 2 | 22 | 72.19 |
NC=C1CN=C(N)S1(=O)=O | NC=C1CN=C(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CN=CS1(=O)=O | 161.186 | 37.6796 | -1.4704 | 5 | 2 | 17 | 98.54 |
CC1=CC(N)=C(CC#N)S1 | Cc1cc(N)c(CC#N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
CC(N)S(=O)(=O)NCCO | CC(N)S(=O)(=O)NCCO | true | CCCCC(C)(C)C(C)C | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
C=CC#CC1=CSC(=O)O1 | C=CC#Cc1csc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 152.174 | 39.93 | 1.2388 | 3 | 0 | 14 | 30.21 |
CC(O)C(=C)C1=NN=CS1 | C=C(c1nncs1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 156.21 | 40.6238 | 0.9321 | 4 | 1 | 18 | 46.01 |
OCS(=O)(=O)CC=CC#N | N#CC=CCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 161.182 | 35.6256 | -0.56922 | 4 | 1 | 17 | 78.16 | |
NN1C=C(Cl)C=C1CC#C | C#CCc1cc(Cl)cn1N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 154.6 | 42.1294 | 1.031 | 2 | 1 | 17 | 30.95 |
CC=CC1=C(SN=C1)C#N | CC=Cc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
NCCC1CC2=NSC=C12 | NCCC1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 154.238 | 42.2304 | 1.1316 | 3 | 1 | 20 | 38.91 |
NC1=C(C=C)C=C(S1)C=O | C=Cc1cc(C=O)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 44.2099 | 1.7858 | 3 | 1 | 17 | 43.09 |
CC(N)C1=NC=C(Cl)C=N1 | CC(N)c1ncc(Cl)cn1 | false | CC1CCC(C(C)C)CC1 | c1cncnc1 | 157.604 | 39.6444 | 1.1497 | 3 | 1 | 18 | 51.8 |
CCCOS(=O)(=O)C(C)O | CCCOS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 168.214 | 36.8436 | 0.0811 | 4 | 1 | 22 | 63.6 | |
NCC1C2C3CN3C(=S)N12 | NCC1C2C3CN3C(=S)N12 | true | CCC1C2C(C)C3CC3C12 | S=C1N2CC2C2CN12 | 155.226 | 41.5614 | -1.0194 | 2 | 1 | 19 | 32.04 |
O=CC1CNC2=C1N=CS2 | O=CC1CNc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NCC2 | 154.194 | 39.4087 | 0.8511 | 4 | 1 | 16 | 41.99 |
CCN1OCC(=C)NC1=S | C=C1CON(CC)C(=S)N1 | false | CCC1CCC(C)CC1C | C=C1CONC(=S)N1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
O=CC1C2NC2CS1(=O)=O | O=CC1C2NC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2NC2C1 | 161.182 | 34.3505 | -1.6773 | 4 | 1 | 17 | 73.15 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.