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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1OCC2C1NS2(=O)=O | C=C1OCC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1OCC2C1NS2(=O)=O | 161.182 | 34.7235 | -0.7995 | 3 | 1 | 17 | 55.4 |
ON=C(C#C)C1=CC=CS1 | C#CC(=NO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.19 | 41.4755 | 1.5596 | 3 | 1 | 15 | 32.59 |
CCC(=CO)C1=CC=CS1 | CCC(=CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.234 | 45.2158 | 3.057 | 2 | 1 | 20 | 20.23 |
CC(=C)CCNS(C)(=O)=O | C=C(C)CCNS(C)(=O)=O | false | CC(C)CCCC(C)(C)C | 163.242 | 42.2775 | 0.5018 | 2 | 1 | 23 | 46.17 | |
NC1=NC(=O)N(CC=C)S1 | C=CCn1sc(N)nc1=O | false | CCCC1CC(C)CC1C | O=c1ncs[nH]1 | 157.198 | 40.9834 | 0.073 | 5 | 1 | 17 | 60.91 |
CC1CN=C2SC=NN2C1 | CC1CN=C2SC=NN2C1 | true | CC1CCC2CCCC2C1 | C1=NN2CCCN=C2S1 | 155.226 | 44.255 | 0.9842 | 4 | 0 | 19 | 27.96 |
COC(C)(C#C)S(C)(=O)=O | C#CC(C)(OC)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 162.21 | 39.0908 | 0.0268 | 3 | 0 | 20 | 43.37 | |
ClC1=CSC=C1C1CCN1 | Clc1cscc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)cs1 | 173.668 | 44.6897 | 2.4359 | 2 | 1 | 18 | 12.03 |
C#CCNN=C1NC=CS1 | C#CCNN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 153.21 | 41.0684 | 0.1147 | 3 | 2 | 17 | 40.18 |
NCCC1=NSC(=C1)C#C | C#Cc1cc(CCN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.222 | 42.8074 | 0.6256 | 3 | 1 | 18 | 38.91 |
O=CC=NNC1=NSC=C1 | O=CC=NNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.182 | 40.2927 | 0.7397 | 5 | 1 | 15 | 54.35 |
CC12CC(CS(=O)(=O)C1)O2 | CC12CC(CS(=O)(=O)C1)O2 | true | CC1(C)CC2CC(C)(C2)C1 | O=S1(=O)CC2CC(C1)O2 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CNC1CC2=CSN=C2C1 | CNC1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCC2 | 154.238 | 42.3697 | 0.8297 | 3 | 1 | 20 | 24.92 |
C1C=CCC1C1=NN=NS1 | C1=CCC(c2nnns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2nnns2)C1 | 153.21 | 38.819 | 1.3667 | 4 | 0 | 17 | 38.67 |
OC1CC1N1C=CC(Cl)=C1 | OC1CC1n1ccc(Cl)c1 | false | CC1CCC(C2CC2C)C1 | c1ccn(C2CC2)c1 | 157.6 | 39.1028 | 1.4472 | 2 | 1 | 18 | 25.16 |
C=C1OS(=O)(=O)CNC1=N | C=C1OS(=O)(=O)CNC1=N | true | CC1CCC(C)(C)CC1C | C=C1OS(=O)(=O)CNC1=N | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CNS(=O)(=O)N(O)CC=C | C=CCN(O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 166.202 | 36.669 | -0.6722 | 3 | 2 | 20 | 69.64 | |
OC1C(=O)CS(=O)(=O)C1=C | C=C1C(O)C(=O)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=O)CS1(=O)=O | 162.166 | 33.9406 | -1.1415 | 4 | 1 | 16 | 71.44 |
C=C1C=CCS(=O)(=O)C1=C | C=C1C=CCS(=O)(=O)C1=C | true | CC1CCCC(C)(C)C1C | C=C1C=CCS(=O)(=O)C1=C | 156.206 | 41.2068 | 1.0409 | 2 | 0 | 18 | 34.14 |
CC1NC1C1=CSC=C1N | CC1NC1c1cscc1N | false | CC1CCCC1C1CC1C | c1cc(C2CN2)cs1 | 154.238 | 44.0701 | 1.3631 | 3 | 2 | 20 | 47.96 |
N#CC1=CSC2=C1C=CN2 | N#Cc1csc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 148.19 | 40.8907 | 2.10108 | 2 | 1 | 14 | 39.58 |
CNC1=CSC=C1[N+]([O-])=O | CNc1cscc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 158.182 | 40.5201 | 1.698 | 4 | 1 | 16 | 55.17 |
COC1=C2C(C)NC2=CS1 | COc1scc2c1C(C)N2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CN2 | 155.222 | 42.9087 | 2.2432 | 3 | 1 | 19 | 21.26 |
CC(C)C1CC1NC(N)=S | CC(C)C1CC1NC(N)=S | true | CC(C)CC1CC1C(C)C | C1CC1 | 158.27 | 46.6541 | 0.8641 | 1 | 2 | 24 | 38.05 |
CS(=O)(=O)C1(O)C=CC=C1 | CS(=O)(=O)C1(O)C=CC=C1 | true | CC(C)(C)C1(C)CCCC1 | C1=CCC=C1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
C#CC1=C(CC#N)C=NS1 | C#Cc1sncc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
NS(=O)(=O)C1CCCCC1 | NS(=O)(=O)C1CCCCC1 | true | CC(C)(C)C1CCCCC1 | C1CCCCC1 | 163.242 | 39.9802 | 0.6076 | 2 | 1 | 23 | 60.16 |
CC1(N)CC2=C(C1)N=NS2 | CC1(N)Cc2nnsc2C1 | false | CC1(C)CC2CCCC2C1 | C1Cc2nnsc2C1 | 155.226 | 39.9094 | 0.3541 | 4 | 1 | 19 | 51.8 |
O1C=CC=C1C1=NSN=N1 | c1coc(-c2nnsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2nnsn2)c1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
ON1SC2=C(CCN2)C1=N | N=c1c2c(sn1O)NCC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1CCN2 | 157.198 | 37.5419 | 0.23437 | 5 | 3 | 17 | 61.04 |
CC1=C(N)OC(C#N)=C1Cl | Cc1c(N)oc(C#N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 156.572 | 37.5824 | 1.6953 | 3 | 1 | 15 | 62.95 |
CCC(=C)N(NC)C(N)=S | C=C(CC)N(NC)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 | |
NC1=C(N=C(S1)C#N)C#C | C#Cc1nc(C#N)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 149.178 | 39.1764 | 0.57828 | 4 | 1 | 13 | 62.7 |
O=C1NSC2=C1OC=CC2 | O=c1[nH]sc2c1OC=CC2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1OC=CC2 | 155.178 | 38.4117 | 0.885 | 3 | 1 | 15 | 42.09 |
C=CC1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)C1C=C | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 156.206 | 40.0948 | 0.2188 | 2 | 0 | 18 | 34.14 |
NN(C1CC1)C(=S)NC=C | C=CNC(=S)N(N)C1CC1 | false | CCCC(C)C(C)C1CC1 | C1CC1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
O=S1(=O)C=CNCC2NC12 | O=S1(=O)C=CNCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=CNCC2NC21 | 160.198 | 36.7742 | -1.2265 | 4 | 2 | 18 | 68.11 |
C=CCOCC1=NSN=N1 | C=CCOCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 157.198 | 37.557 | 0.6357 | 5 | 0 | 17 | 47.9 |
CNC1=CSC(=C1)C(N)=O | CNc1csc(C(N)=O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.21 | 42.3836 | 0.8887 | 3 | 2 | 18 | 55.12 |
CCS(=O)(=O)COCCO | CCS(=O)(=O)COCCO | true | CCCCCC(C)(C)CC | 168.214 | 37.3656 | -0.6125 | 4 | 1 | 22 | 63.6 | |
COCCOC1=CC=NS1 | COCCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 39.485 | 1.1683 | 4 | 0 | 19 | 31.35 |
CC(C)S(=O)(=O)N1CCC1 | CC(C)S(=O)(=O)N1CCC1 | true | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
O=C1NSC2=C1CCCO2 | O=c1[nH]sc2c1CCCO2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1CCCO2 | 157.194 | 38.7557 | 0.7614 | 3 | 1 | 17 | 42.09 |
CCNCC1=CSC=C1Cl | CCNCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.684 | 46.7097 | 2.511 | 2 | 1 | 20 | 12.03 |
CC(C)CC1=C(Cl)C=NS1 | CC(C)Cc1sncc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 175.684 | 45.666 | 2.995 | 2 | 0 | 20 | 12.89 |
CN1C(=S)NCCC=C1C | CC1=CCCNC(=S)N1C | false | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CC1NS(=O)(=O)C1C=NN | CC1NS(=O)(=O)C1C=NN | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.9849 | -1.379 | 4 | 2 | 19 | 84.55 |
CC(C1(C)CO1)S(C)(=O)=O | CC(C1(C)CO1)S(C)(=O)=O | true | CC(C(C)(C)C)C1(C)CC1 | C1CO1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
CN(CC#N)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)CC#N | false | CCCC(C)C(C)(C)CC | 158.182 | 35.9958 | -0.63772 | 3 | 0 | 16 | 61.17 | |
CN(CC=O)NS(C)(=O)=O | CN(CC=O)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 36.6735 | -1.4187 | 4 | 1 | 20 | 66.48 | |
OC1CCN(N=C)S1(=O)=O | C=NN1CCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 164.186 | 35.7986 | -1.0441 | 4 | 1 | 18 | 69.97 |
CN1C(CN)C2=CSN=C12 | CN1c2nscc2C1CN | false | CCC1C(C)C2CCCC12 | c1snc2c1CN2 | 155.226 | 42.3124 | 0.5927 | 4 | 1 | 19 | 42.15 |
NC1=CC(OCC#C)=CS1 | C#CCOc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.206 | 43.0594 | 1.3423 | 3 | 1 | 17 | 35.25 |
NC(=N)C1=C(Cl)C(Cl)=CN1 | N=C(N)c1[nH]cc(Cl)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 178.022 | 41.8288 | 1.60557 | 1 | 3 | 15 | 65.66 |
ClC1=CN(CCC=C)C=C1 | C=CCCn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 155.628 | 44.256 | 2.7176 | 1 | 0 | 20 | 4.93 |
O=CN1CS(=O)(=O)C2CN12 | O=CN1CS(=O)(=O)C2CN21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CNN2CC21 | 162.17 | 32.1838 | -1.6126 | 4 | 0 | 16 | 57.46 |
CNC1=C(CN)NSC1=O | CNc1c(CN)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 159.214 | 42.3778 | -0.0632 | 4 | 3 | 19 | 70.91 |
CN=C1CC(=O)NC(=S)N1 | CN=C1CC(=O)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | N=C1CC(=O)NC(=S)N1 | 157.198 | 41.8524 | -0.5909 | 3 | 2 | 17 | 53.49 |
N=C1N2CC2C2=C1C=NS2 | N=C1c2cnsc2C2CN12 | false | CC1C2CCCC2C2CC12 | N=C1c2cnsc2C2CN12 | 151.194 | 38.3897 | 0.83877 | 3 | 1 | 15 | 39.75 |
CC1=NSC2=C1CC1NC21 | Cc1nsc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | c1nsc2c1CC1NC21 | 152.222 | 40.2197 | 1.02052 | 3 | 1 | 18 | 34.83 |
CCS(=O)(=O)CC(=O)OC | CCS(=O)(=O)CC(=O)OC | true | CCC(C)CC(C)(C)CC | 166.198 | 36.3438 | -0.4059 | 4 | 0 | 20 | 60.44 | |
N=C1SN2CCC(=O)C2=N1 | N=c1nc2n(s1)CCC2=O | false | CC1CC2CCC(C)C2C1 | N=c1nc2n(s1)CCC2=O | 155.182 | 34.9062 | 0.01047 | 5 | 1 | 15 | 58.74 |
NCC(=C)N(C=O)C(N)=S | C=C(CN)N(C=O)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.214 | 42.8828 | -0.8392 | 3 | 2 | 19 | 72.35 | |
CN=C1SN=C2CC(=O)N12 | CN=c1snc2n1C(=O)C2 | false | CCC1CCC2CC(C)C12 | N=c1snc2n1C(=O)C2 | 155.182 | 35.9215 | -0.3286 | 5 | 0 | 15 | 47.25 |
C=C(OC1=CSC=N1)C=O | C=C(C=O)Oc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
CC1NS(=O)(=O)C2CCC12 | CC1NS(=O)(=O)C2CCC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)NCC2CCC21 | 161.226 | 38.0295 | 0.0865 | 2 | 1 | 21 | 46.17 |
CC1(N)CC2=NSN=C2C1 | CC1(N)Cc2nsnc2C1 | false | CC1(C)CC2CCCC2C1 | C1Cc2nsnc2C1 | 155.226 | 39.9094 | 0.3541 | 4 | 1 | 19 | 51.8 |
CON=CC1=NC(C)=CS1 | CON=Cc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.454 | 1.43182 | 4 | 0 | 18 | 34.48 |
CS(=O)(=O)CC1CC=NN1 | CS(=O)(=O)CC1CC=NN1 | true | CC(C)(C)CC1CCCC1 | C1=NNCC1 | 162.214 | 39.7435 | -0.6213 | 4 | 1 | 20 | 58.53 |
N=C1CC(=O)CNC(=S)N1 | N=C1CC(=O)CNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | N=C1CC(=O)CNC(=S)N1 | 157.198 | 41.0871 | -0.59943 | 3 | 3 | 17 | 64.98 |
CC=CC=CC1=NSN=N1 | CC=CC=Cc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
O=S1(=O)CC2(C1)CCOC2 | O=S1(=O)CC2(CCOC2)C1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(CCOC2)C1 | 162.21 | 36.5228 | -0.1785 | 3 | 0 | 20 | 43.37 |
CC1=CSC(=N1)N(N)C=O | Cc1csc(N(N)C=O)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.5814 | 0.28802 | 4 | 1 | 17 | 59.22 |
NC1=C(SC=C1Cl)C1CO1 | Nc1c(Cl)csc1C1CO1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CO2)c1 | 175.64 | 42.4344 | 2.055 | 3 | 1 | 16 | 38.55 |
CCC1=C2N=CSC2=NS1 | CCc1snc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2csnc2s1 | 170.262 | 44.67 | 2.3152 | 4 | 0 | 16 | 25.78 |
CCN1C(=N)SN=C1C#N | CCn1c(C#N)nsc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 154.198 | 36.3477 | 0.31565 | 5 | 1 | 16 | 65.46 |
N=C1NC(=S)N2CC2CO1 | N=C1NC(=S)N2CC2CO1 | true | CC1CCC2CC2C(C)C1 | N=C1NC(=S)N2CC2CO1 | 157.198 | 39.9064 | -0.48993 | 3 | 2 | 17 | 48.12 |
CNC1=CC(CCO)=CS1 | CNc1cc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 44.6555 | 1.3246 | 3 | 2 | 21 | 32.26 |
CCC1=CSC(=N1)C(C)N | CCc1csc(C(C)N)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CC(CO)CC1=CSN=N1 | CC(CO)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 158.226 | 39.8628 | 0.709 | 4 | 1 | 20 | 46.01 |
CC(=O)C1=CCOS1(=O)=O | CC(=O)C1=CCOS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CCNC1CNS(=O)(=O)C1 | CCNC1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CN1CC1C1=CSC(C)=N1 | Cc1nc(C2CN2C)cs1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CN2)cs1 | 154.238 | 42.222 | 1.43802 | 3 | 0 | 20 | 15.9 |
CC1=CC(=CS1)C(=O)C=C | C=CC(=O)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.218 | 43.5835 | 2.42522 | 2 | 0 | 18 | 17.07 |
CN=C1SC=CN1CCO | CN=c1sccn1CCO | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 158.226 | 40.8818 | 0.0724 | 4 | 1 | 20 | 37.52 |
O=S1(=O)CCC2C=CCN12 | O=S1(=O)CCC2C=CCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2C=CCN21 | 159.21 | 38.0378 | -0.0397 | 2 | 0 | 19 | 37.38 |
CN(C=NO)C1=CSN=C1 | CN(C=NO)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 40.7955 | 0.9968 | 4 | 1 | 17 | 48.72 |
CC1(CCCO1)S(N)(=O)=O | CC1(S(N)(=O)=O)CCCO1 | false | CC(C)(C)C1(C)CCCC1 | C1CCOC1 | 165.214 | 36.6982 | -0.1985 | 3 | 1 | 21 | 69.39 |
CCS(=O)(=O)C(C)(C)CO | CCS(=O)(=O)C(C)(C)CO | true | CCC(C)(C)C(C)(C)CC | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
CS(=O)(=O)CN1C=CC=N1 | CS(=O)(=O)Cn1cccn1 | false | CC(C)(C)CC1CCCC1 | c1cn[nH]c1 | 160.198 | 37.0708 | -0.1148 | 4 | 0 | 18 | 51.96 |
CC1=C(O)C2=C(CC=C2)S1 | Cc1sc2c(c1O)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 152.218 | 43.4588 | 2.33142 | 2 | 1 | 18 | 20.23 |
CC1=CCOS(=O)(=O)C1O | CC1=CCOS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CNCS(=O)(=O)C1OC1C | CNCS(=O)(=O)C1OC1C | true | CCCC(C)(C)C1CC1C | C1CO1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 58.7 |
CC1=C(CCC=C)SN=C1 | C=CCCc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
C=CC12CC1NNS2(=O)=O | C=CC12CC1NNS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)NNC2CC21 | 160.198 | 36.5242 | -0.8789 | 3 | 2 | 18 | 58.2 |
CC1=C(CO)C(=CS1)C#N | Cc1scc(C#N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 39.6938 | 1.4205 | 3 | 1 | 17 | 44.02 |
CC1=C(COC=C)SC=C1 | C=COCc1sccc1C | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 44.042 | 2.71662 | 2 | 0 | 20 | 9.23 |
NCC(NC(N)=S)=CCO | NCC(=CCO)NC(N)=S | false | CCCC(CC)CC(C)C | 161.23 | 44.1443 | -1.3455 | 3 | 4 | 21 | 84.3 | |
CNC(=N)OC1=CSN=C1 | CNC(=N)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 39.5284 | 0.67607 | 4 | 2 | 17 | 58 |
N=C1CCC2CNC(=S)N12 | N=C1CCC2CNC(=S)N12 | true | CC1CCC2CCC(C)C12 | N=C1CCC2CNC(=S)N12 | 155.226 | 43.1884 | 0.31617 | 2 | 2 | 19 | 39.12 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.