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=NNC=CS(O)(=O)=O | CC=NNC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.186 | 37.9903 | -0.0593 | 4 | 2 | 18 | 78.76 | |
O1C=CN=C1C1=CN=NS1 | c1coc(-c2cnns2)n1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2cnns2)n1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
OC1C(=N)NS(=O)(=O)C1=C | C=C1C(O)C(=N)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=N)NS1(=O)=O | 162.17 | 34.929 | -1.22873 | 4 | 3 | 16 | 90.25 |
CC(CC1=NC=CS1)C#N | CC(C#N)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.222 | 40.595 | 1.84528 | 3 | 0 | 18 | 36.68 |
NCC(=C)C#CS(O)(=O)=O | C=C(C#CS(=O)(=O)O)CN | false | CCC(C)CCC(C)(C)C | 161.182 | 37.519 | -0.65 | 3 | 2 | 17 | 80.39 | |
CN1CCS(=O)(=O)OC1=N | CN1CCS(=O)(=O)OC1=N | true | CC1CCC(C)(C)CC1C | N=C1NCCS(=O)(=O)O1 | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.46 |
CCC1=CN2C=NSC2=N1 | CCc1cn2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2cnsc2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CC(C)(C=NO)S(N)(=O)=O | CC(C)(C=NO)S(N)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 166.202 | 37.4647 | -0.4865 | 4 | 2 | 20 | 92.75 | |
CC1=C(SN=C1)C(=O)C=C | C=CC(=O)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.206 | 41.3785 | 1.82022 | 3 | 0 | 17 | 29.96 |
CC1=COC2=C1N=C(N)S2 | Cc1coc2sc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
C1NC2=CSN=C2C2OC12 | c1snc2c1NCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1snc2c1NCC1OC21 | 154.194 | 38.2177 | 1.0085 | 4 | 1 | 16 | 37.45 |
CC1(C)CS(=O)(=O)C1(C)O | CC1(C)CS(=O)(=O)C1(C)O | true | CC1(C)CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
C=C1CC2=C(SC=N2)C1=C | C=C1Cc2ncsc2C1=C | false | CC1CC2CCCC2C1C | C=C1Cc2ncsc2C1=C | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
COC1CCNNS1(=O)=O | COC1CCNNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNN1 | 166.202 | 35.4722 | -1.2134 | 4 | 2 | 20 | 67.43 |
NN1CC2=NSC=C2C1=O | NN1Cc2nscc2C1=O | false | CC1CC2CCCC2C1C | O=C1NCc2nscc21 | 155.182 | 36.1749 | -0.0274 | 4 | 1 | 15 | 59.22 |
CCC#CC1=CSC(C)=C1 | CCC#Cc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.246 | 46.225 | 2.81802 | 1 | 0 | 20 | 0 |
OCC1=CCC2=NSN=C12 | OCC1=CCc2nsnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nsnc2C1 | 154.194 | 38.6758 | 0.4699 | 4 | 1 | 16 | 46.01 |
OC12CCC(C=C1)S2(=O)=O | O=S1(=O)C2C=CC1(O)CC2 | false | CC12CCC(CC1)C2(C)C | O=S1(=O)C2C=CC1CC2 | 160.194 | 36.0316 | -0.178 | 3 | 1 | 18 | 54.37 |
CC1=C(OCC=C)C=NS1 | C=CCOc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.543 | 2.01632 | 3 | 0 | 19 | 22.12 |
NC1=C(Cl)C(=CN1O)C#C | C#Cc1cn(O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.572 | 38.9739 | 0.9423 | 3 | 2 | 15 | 51.18 |
NC1=CN(CC=O)C(=N)S1 | N=c1sc(N)cn1CC=O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.198 | 38.6401 | -0.18983 | 5 | 2 | 17 | 71.87 |
NN1N=CC(Cl)=C1CC#C | C#CCc1c(Cl)cnn1N | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 155.588 | 39.9244 | 0.426 | 3 | 1 | 16 | 43.84 |
CNN=C1OC=C(CN)S1 | CNN=c1occ(CN)s1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 159.214 | 39.0991 | -0.1651 | 5 | 2 | 19 | 63.55 |
CC1=C(SN=C1C#C)C#C | C#Cc1nsc(C#C)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 147.202 | 42.721 | 1.41412 | 2 | 0 | 15 | 12.89 |
CC(C)NC1=CN=C(N)S1 | CC(C)Nc1cnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.242 | 45.2851 | 1.5456 | 4 | 2 | 21 | 50.94 |
NCC=C1CCS(=O)(=O)O1 | NCC=C1CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CC(CO)NS(=O)(=O)CN | CC(CO)NS(=O)(=O)CN | true | CCC(C)CC(C)(C)CC | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
NCC1CC(C1)S(O)(=O)=O | NCC1CC(S(=O)(=O)O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 165.214 | 37.115 | -0.3885 | 3 | 2 | 21 | 80.39 |
CC1=CSN(N2CC2)C1=O | Cc1csn(N2CC2)c1=O | false | CC1CCC(C2CC2)C1C | O=c1ccsn1N1CC1 | 156.21 | 41.267 | 0.16982 | 4 | 0 | 18 | 25.01 |
C1NNC2=NSC=C2C=C1 | C1=Cc2csnc2NNC1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2NNC1 | 153.21 | 42.7734 | 1.0864 | 4 | 2 | 17 | 36.95 |
CC(O)CCC1=NN=NS1 | CC(O)CCc1nnns1 | false | CC(C)CCC1CCCC1 | c1nnns1 | 159.214 | 37.7058 | 0.2465 | 5 | 1 | 19 | 58.9 |
CCC1=CN=C(S1)C=NO | CCc1cnc(C=NO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
NCC1=C(N)SC(C=C)=N1 | C=Cc1nc(CN)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.226 | 44.5088 | 0.827 | 4 | 2 | 19 | 64.93 |
NCC(C=C)C1=NN=CS1 | C=CC(CN)c1nncs1 | false | CCC(CC)C1CCCC1 | c1nncs1 | 155.226 | 41.9014 | 0.7664 | 4 | 1 | 19 | 51.8 |
CC(C)(O)S(=O)(=O)C(N)=N | CC(C)(O)S(=O)(=O)C(=N)N | false | CC(C)C(C)(C)C(C)(C)C | 166.202 | 37.1317 | -0.97693 | 4 | 3 | 20 | 104.24 | |
CC(C#C)S(=O)(=O)C1CC1 | C#CC(C)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 158.222 | 40.2368 | 0.5853 | 2 | 0 | 20 | 34.14 |
CC1OCC2OS(=O)(=O)C12 | CC1OCC2OS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)OC2COCC21 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
O=S1(=O)C=CC2CC12C#C | C#CC12CC1C=CS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)C=CC2CC21 | 154.19 | 37.7308 | 0.3204 | 2 | 0 | 16 | 34.14 |
CC1=CC2CC(O1)S2(=O)=O | CC1=CC2CC(O1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2C=COC1C2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CC1=C(Cl)C(C)=C(S1)C=C | C=Cc1sc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 172.68 | 48.894 | 3.66134 | 1 | 0 | 19 | 0 |
S=C1NCC(ON1)C1CC1 | S=C1NCC(C2CC2)ON1 | false | CC1CCC(C2CC2)CC1 | S=C1NCC(C2CC2)ON1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
COC1C=CC(=C)S1(=O)=O | C=C1C=CC(OC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1C=CCS1(=O)=O | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
N=C1CC2NC2S(=O)(=O)N1 | N=C1CC2NC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | N=C1CC2NC2S(=O)(=O)N1 | 161.186 | 35.1109 | -1.41533 | 4 | 3 | 17 | 91.96 |
C#CC1=CN2SC=NC2=N1 | C#Cc1cn2scnc2n1 | false | CCC1CC2CCCC2C1 | c1cn2scnc2n1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
O=S(=O)(CN1CC1)C1CO1 | O=S(=O)(CN1CC1)C1CO1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(CN1CC1)C1CO1 | 163.198 | 35.0998 | -0.9694 | 4 | 0 | 19 | 49.68 |
OC1=C(CCC#C)C=CS1 | C#CCCc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 152.218 | 43.1378 | 2.0195 | 2 | 1 | 18 | 20.23 |
OCC1NC1C1=NC=CS1 | OCC1NC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CN2)n1 | 156.21 | 38.8645 | 0.1483 | 4 | 2 | 18 | 55.06 |
O=S1(=O)CNC1C=CC#C | C#CC=CC1NCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 157.194 | 38.6835 | -0.5226 | 3 | 1 | 17 | 46.17 |
CCC1=NSN=C1C1CN1 | CCc1nsnc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CN1 | 155.226 | 40.0307 | 0.7448 | 4 | 1 | 19 | 47.72 |
CC(N)=CS(=O)(=O)NN=C | C=NNS(=O)(=O)C=C(C)N | false | CCCC(C)(C)CC(C)C | 163.202 | 39.5489 | -0.6586 | 4 | 2 | 19 | 84.55 | |
C=CN1SC(=NC=O)N=C1 | C=Cn1cnc(=NC=O)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.182 | 38.118 | 0.1022 | 4 | 0 | 15 | 47.25 |
OS(=O)(=O)C(C=C)=CC=C | C=CC=C(C=C)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 160.194 | 40.0256 | 1.1301 | 2 | 1 | 18 | 54.37 | |
C=CC1CN1C1=NSC=N1 | C=CC1CN1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(N2CC2)ns1 | 153.21 | 41.24 | 0.9127 | 4 | 0 | 17 | 28.79 |
OCC1=C(NC=C1Cl)C=C | C=Cc1[nH]cc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 157.6 | 41.8165 | 1.8034 | 1 | 2 | 18 | 36.02 |
CCC1(CC1O)S(N)(=O)=O | CCC1(S(N)(=O)=O)CC1O | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 165.214 | 36.753 | -0.8117 | 3 | 2 | 21 | 80.39 |
CC(CO)C1=NC(O)=CS1 | CC(CO)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.21 | 39.2796 | 0.9445 | 4 | 2 | 19 | 53.35 |
CC(=C)OC1=C(O)SN=C1 | C=C(C)Oc1cnsc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.194 | 39.2208 | 1.7611 | 4 | 1 | 17 | 42.35 |
CC(CO)C1CCS1(=O)=O | CC(CO)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
CC1=CC(SN1C=O)=NN | Cc1cc(=NN)sn1C=O | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 157.198 | 38.9449 | -0.32928 | 5 | 1 | 17 | 60.38 |
CCOC1=NSN=C1C=C | C=Cc1nsnc1OCC | false | CCCC1CCCC1CC | c1cnsn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
C=CN1CC2CN2S1(=O)=O | C=CN1CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2CN21 | 160.198 | 36.3168 | -0.6255 | 2 | 0 | 18 | 40.39 |
NCC1=CC2=C(O1)SC=C2 | NCc1cc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2o1 | 153.206 | 41.9824 | 1.953 | 3 | 1 | 17 | 39.16 |
OC=C1COC2=NSC=C12 | OC=C1COc2nscc21 | false | CCC1CCC2CCCC12 | C=C1COc2nscc21 | 155.178 | 38.2148 | 1.4344 | 4 | 1 | 15 | 42.35 |
CC(O)CS(=O)(=O)N1CC1 | CC(O)CS(=O)(=O)N1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.38 |
COC1=NC2=C(CC=C2)S1 | COc1nc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | C1=Cc2ncsc2C1 | 153.206 | 41.404 | 1.721 | 3 | 0 | 17 | 22.12 |
CCC1=NC2=C(O1)N=NS2 | CCc1nc2snnc2o1 | false | CCC1CC2CCCC2C1 | c1nc2snnc2o1 | 155.182 | 36.854 | 1.2417 | 5 | 0 | 15 | 51.81 |
CCC1=CCC2=C1N=NS2 | CCC1=CCc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nnsc2C1 | 152.222 | 41.881 | 1.8876 | 3 | 0 | 18 | 25.78 |
OC1CS(=O)(=O)C=C1C#C | C#CC1=CS(=O)(=O)CC1O | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 158.178 | 36.7096 | -0.7072 | 3 | 1 | 16 | 54.37 |
CC1C(=C)CONS1(=O)=O | C=C1CONS(=O)(=O)C1C | false | CC1CCCC(C)(C)C1C | C=C1CONS(=O)(=O)C1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
NN1C=CCC(=O)NC1=S | NN1C=CCC(=O)NC1=S | true | CC1CCCC(C)C(C)C1 | O=C1CC=CNC(=S)N1 | 157.198 | 40.5241 | -0.5194 | 3 | 2 | 17 | 58.36 |
ON=C1C=CS(=O)(=O)C1=C | C=C1C(=NO)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C(=N)C=CS1(=O)=O | 159.166 | 36.4213 | 0.2724 | 4 | 1 | 15 | 66.73 |
NS(=O)(=O)C#CCCC=O | NS(=O)(=O)C#CCCC=O | true | CCCCCCC(C)(C)C | 161.182 | 36.1812 | -0.7851 | 3 | 1 | 17 | 77.23 | |
CC1(CCO)CS(=O)(=O)O1 | CC1(CCO)CS(=O)(=O)O1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
N=C1NC(CNC=O)=CS1 | N=c1[nH]c(CNC=O)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 37.4281 | -0.19833 | 3 | 3 | 17 | 68.74 |
CNC(=N)C1=C(O)N=CS1 | CNC(=N)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 39.6672 | 0.39347 | 4 | 3 | 17 | 69 |
CC(O)C(N)C1=NSN=C1 | CC(O)C(N)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 159.214 | 38.5182 | -0.0813 | 5 | 2 | 19 | 72.03 |
OC1CC(C1)S(=O)(=O)C=C | C=CS(=O)(=O)C1CC(O)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CS(=O)(=O)C(=O)C1CNC1 | CS(=O)(=O)C(=O)C1CNC1 | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 163.198 | 36.2105 | -1.223 | 4 | 1 | 19 | 63.24 |
CCOC1=C(C=C)N=NS1 | C=Cc1nnsc1OCC | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
O=S1(=O)CC2CC1(C2)C#C | C#CC12CC(C1)CS2(=O)=O | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)CC2CC1C2 | 156.206 | 38.0748 | 0.1968 | 2 | 0 | 18 | 34.14 |
CC1(CNS1(=O)=O)C(N)=N | CC1(C(=N)N)CNS1(=O)=O | false | CC(C)C1(C)CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.2416 | -1.38593 | 3 | 3 | 19 | 96.04 |
CONS(=O)(=O)C1(C)CN1 | CONS(=O)(=O)C1(C)CN1 | true | CCCC(C)(C)C1(C)CC1 | C1CN1 | 166.202 | 35.4722 | -1.2134 | 4 | 2 | 20 | 77.34 |
NCCC1=CC=C(S1)C#C | C#Cc1ccc(CCN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 45.0124 | 1.2306 | 2 | 1 | 19 | 26.02 |
OC1C(C=C)C1S(O)(=O)=O | C=CC1C(O)C1S(=O)(=O)O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 164.182 | 35.0304 | -0.5805 | 3 | 2 | 18 | 74.6 |
C=C1CN2CC(C2)S1(=O)=O | C=C1CN2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | C=C1CN2CC(C2)S1(=O)=O | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.38 |
CC1=CC2=C(Cl)C(O)=C1S2 | Cc1cc2sc1c(O)c2Cl | false | CC1CC2CC1C(C)C2C | c1cc2ccc1s2 | 172.636 | 44.4228 | 3.00652 | 2 | 1 | 15 | 20.23 |
CN1CC1CC1=CN=NS1 | CN1CC1Cc1cnns1 | false | CC1CC1CC1CCCC1 | c1nnsc1CC1CN1 | 155.226 | 40.031 | 0.3946 | 4 | 0 | 19 | 28.79 |
CC1N2C(=S)NC(C)C12C | CC1NC(=S)N2C(C)C12C | false | CC1CC(C)C2(C)C(C)C12 | S=C1NCC2CN12 | 156.254 | 44.9017 | 0.7258 | 1 | 1 | 22 | 15.04 |
COC1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1OC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 157.194 | 41.5827 | 1.088 | 3 | 1 | 17 | 42.09 |
C1OC2CC1C1=C2N=CS1 | c1nc2c(s1)C1COC2C1 | false | C1CC2C3CCC(C3)C2C1 | c1nc2c(s1)C1COC2C1 | 153.206 | 38.165 | 1.7017 | 3 | 0 | 17 | 22.12 |
N1C=C2C3=CSC=C3C2=N1 | c1scc2c1-c1c[nH]nc1-2 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1-c1c[nH]nc1-2 | 148.19 | 40.8947 | 2.1186 | 2 | 1 | 14 | 28.68 |
CCOCC1=C(O)C=NS1 | CCOCc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.1088 | 1.3852 | 4 | 1 | 19 | 42.35 |
CNCCC1=C(O)SN=N1 | CNCCc1nnsc1O | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 39.2045 | 0.0056 | 5 | 2 | 19 | 58.04 |
O=S1(=O)NCC2C=CC=C12 | O=S1(=O)NCC2C=CC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2C=CC=C21 | 157.194 | 37.6355 | -0.0107 | 2 | 1 | 17 | 46.17 |
CC1OC1(C#C)S(O)(=O)=O | C#CC1(S(=O)(=O)O)OC1C | false | CCC1(C(C)(C)C)CC1C | C1CO1 | 162.166 | 33.6596 | -0.3776 | 3 | 1 | 16 | 66.9 |
CC(CO)C1=NC(=N)NS1 | CC(CO)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 159.214 | 37.8202 | 0.04647 | 4 | 3 | 19 | 72.76 |
CC(NS(N)(=O)=O)C(C)=O | CC(=O)C(C)NS(N)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 166.202 | 36.3859 | -1.243 | 3 | 2 | 20 | 89.26 | |
CNC=CC1=C(Cl)C=CO1 | CNC=Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 157.6 | 41.8117 | 2.1231 | 2 | 1 | 18 | 25.17 |
CCC(CO)=CS(C)(=O)=O | CCC(=CS(C)(=O)=O)CO | false | CCC(CC)CC(C)(C)C | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
CCC(C)OS(=O)(=O)C#C | C#CS(=O)(=O)OC(C)CC | false | CCC(C)CC(C)(C)CC | 162.21 | 38.5908 | 0.722 | 3 | 0 | 20 | 43.37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.