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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NN=C(S1)C1CCN1 | Cc1nnc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | c1nnc(C2CCN2)s1 | 155.226 | 40.0067 | 0.88092 | 4 | 1 | 19 | 37.81 |
CNC1C2CS(=O)(=O)C1N2 | CNC1C2CS(=O)(=O)C1N2 | true | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 162.214 | 37.3462 | -1.6993 | 4 | 2 | 20 | 58.2 |
ON=CCC1CCS1(=O)=O | O=S1(=O)CCC1CC=NO | false | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 163.198 | 37.0873 | 0.0236 | 4 | 1 | 19 | 66.73 |
O=C1NC(OCC#C)=CS1 | C#CCOc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 39.2677 | 0.4484 | 3 | 1 | 15 | 42.09 |
CC1NC(=S)N(O)C2CC12 | CC1NC(=S)N(O)C2CC12 | true | CC1CC(C)C2CC2C1C | S=C1NCC2CC2N1 | 158.226 | 40.7162 | 0.3427 | 2 | 2 | 20 | 35.5 |
CC(O)C1=CSC(C)=C1O | Cc1scc(C(C)O)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.222 | 41.3546 | 1.81542 | 3 | 2 | 20 | 40.46 |
ClC1=CNC2=C1OCC2=C | C=C1COc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | C=C1COc2cc[nH]c21 | 155.584 | 40.3317 | 2.0737 | 1 | 1 | 16 | 25.02 |
CNC=CC1=CC(Cl)=CN1 | CNC=Cc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.8964 | 1.8582 | 1 | 2 | 19 | 27.82 |
CC1COC1C1=CSN=C1 | CC1COC1c1cnsc1 | false | CC1CCC1C1CCCC1 | c1nscc1C1CCO1 | 155.222 | 39.971 | 1.8505 | 3 | 0 | 19 | 22.12 |
CC=CC1=CC=C(CO)S1 | CC=Cc1ccc(CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 44.9498 | 2.2735 | 2 | 1 | 20 | 20.23 |
CC=COC1=CC(Cl)=CO1 | CC=COc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 158.584 | 39.16 | 2.8454 | 2 | 0 | 17 | 22.37 |
CC1=NCC2=CSC(=O)N12 | CC1=NCc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=c1scc2n1C=NC2 | 154.194 | 40.79 | 0.6899 | 4 | 0 | 16 | 34.36 |
CC1C2NC(=S)NNC12C | CC1C2NC(=S)NNC12C | true | CC1CCC2(C)C(C)C2C1 | S=C1NNC2CC2N1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
C1OC11COC2=CSC=C12 | c1scc2c1OCC21CO1 | false | C1CC2CCC3(CC3)C2C1 | c1scc2c1OCC21CO1 | 154.19 | 37.444 | 1.366 | 3 | 0 | 16 | 21.76 |
CC(O)CC1=CN=C(N)S1 | CC(O)Cc1cnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 158.226 | 41.9112 | 0.6486 | 4 | 2 | 20 | 59.14 |
C=CN1C=C(SC1=O)C=O | C=Cn1cc(C=O)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 155.178 | 40.3535 | 0.8228 | 4 | 0 | 15 | 39.07 |
COC1=NN=C2SC=CN12 | COc1nnc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cnnc2s1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
OC12CC(C1)C1=C2N=CS1 | OC12CC(C1)c1scnc12 | false | CC12CC(C1)C1CCCC12 | c1nc2c(s1)C1CC2C1 | 153.206 | 37.9858 | 1.2217 | 3 | 1 | 17 | 33.12 |
CC1CCCN(C1)C(N)=S | CC1CCCN(C(N)=S)C1 | false | CC1CCCC(C(C)C)C1 | C1CCNCC1 | 158.27 | 46.7564 | 0.9619 | 1 | 1 | 24 | 29.26 |
N=C1CC2=CSC=C2CN1 | N=C1Cc2cscc2CN1 | false | CC1CCC2CCCC2C1 | N=C1Cc2cscc2CN1 | 152.222 | 42.5894 | 1.37107 | 2 | 2 | 18 | 35.88 |
CC1NC(=S)N2CC12C#N | CC1NC(=S)N2CC12C#N | true | CCC12CC1C(C)CC2C | S=C1NCC2CN12 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 38.83 |
CC=C1CS(=O)(=O)NC=C1 | CC=C1C=CNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | C=C1C=CNS(=O)(=O)C1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
NCC1NCC2=C1SN=C2 | NCC1NCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 50.94 |
CC(C)N1C=CCS1(=O)=O | CC(C)N1C=CCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CNC1=CC(Cl)=CN1N=C | C=Nn1cc(Cl)cc1NC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 157.604 | 43.9357 | 1.6469 | 3 | 1 | 18 | 29.32 |
OC1=CC(Cl)=C2NCC2=C1 | Oc1cc(Cl)c2c(c1)CN2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CN2 | 155.584 | 40.4435 | 1.9711 | 2 | 2 | 16 | 32.26 |
N=CNC1=CS(=O)(=O)CC1 | N=CNC1=CS(=O)(=O)CC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
S1N=C2N3C=CC=C3C2=N1 | c1cc2n(c1)-c1nsnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cc2n(c1)-c1nsnc1-2 | 149.178 | 38.23 | 1.3092 | 4 | 0 | 13 | 30.71 |
CC=CC1=NS(=O)(=O)C=C1 | CC=CC1=NS(=O)(=O)C=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
CC1C=CC2OC2S1(=O)=O | CC1C=CC2OC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2OC21 | 160.194 | 36.1828 | 0.0844 | 3 | 0 | 18 | 46.67 |
NS(=O)(=O)NC1=CCCO1 | NS(=O)(=O)NC1=CCCO1 | true | CC(C)(C)CC1CCCC1 | C1=COCC1 | 164.186 | 34.8949 | -0.9588 | 3 | 2 | 18 | 81.42 |
CNC1=C(N)SC(N)=C1Cl | CNc1c(N)sc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 177.66 | 47.7005 | 1.6076 | 4 | 3 | 18 | 64.07 |
C1NC11CCC2=CSN=C12 | c1snc2c1CCC21CN1 | false | C1CC2CCC3(CC3)C2C1 | c1snc2c1CCC21CN1 | 152.222 | 40.1157 | 0.8878 | 3 | 1 | 18 | 34.83 |
COC1=C(N)SC(C)=C1Cl | COc1c(N)sc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 177.656 | 45.0304 | 2.30072 | 3 | 1 | 18 | 35.25 |
CNCC1=C(Cl)C=NN1O | CNCc1c(Cl)cnn1O | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 161.592 | 37.1852 | 0.4932 | 4 | 2 | 18 | 50.08 |
NC1=CC(=N)N(CC=C)S1 | C=CCn1sc(N)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 155.226 | 42.7731 | 0.79727 | 4 | 2 | 19 | 54.8 |
CCS(=O)(=O)C(N)=CC=O | CCS(=O)(=O)C(N)=CC=O | true | CCCC(C)C(C)(C)CC | 163.198 | 37.7952 | -0.5799 | 4 | 1 | 19 | 77.23 | |
NC1=C(CCC#N)SC=C1 | N#CCCc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 152.222 | 42.6654 | 1.78648 | 3 | 1 | 18 | 49.81 |
CCC1N=CNOS1(=O)=O | CCC1N=CNOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CN=CNO1 | 164.186 | 35.7115 | -0.3846 | 5 | 1 | 18 | 67.76 |
CC(C)OCS(=O)(=O)C=C | C=CS(=O)(=O)COC(C)C | false | CCC(C)(C)CCC(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
CC(CO)OC1=CN=CS1 | CC(CO)Oc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 159.21 | 39.2898 | 0.9027 | 4 | 1 | 19 | 42.35 |
C1CN2C1CC1=NSC=C21 | c1snc2c1N1CCC1C2 | false | C1CC2CC3CCC3C2C1 | c1snc2c1N1CCC1C2 | 152.222 | 41.569 | 1.2779 | 3 | 0 | 18 | 16.13 |
CC1=C(CCN)NC=C1Cl | Cc1c(Cl)c[nH]c1CCN | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 43.2981 | 1.47772 | 1 | 2 | 21 | 41.81 |
CNC1=C(Cl)C=C(C)N1N | CNc1c(Cl)cc(C)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 43.8761 | 1.20542 | 3 | 2 | 20 | 42.98 |
CN1SN=C(C)C1=NC=O | Cc1nsn(C)c1=NC=O | false | CCCC1C(C)CCC1C | N=c1cns[nH]1 | 157.198 | 37.449 | -0.15288 | 4 | 0 | 17 | 47.25 |
CNC(=S)N(O)C(C)=NC | CN=C(C)N(O)C(=S)NC | false | CCC(C)C(C)C(C)CC | 161.23 | 44.3162 | 0.2301 | 3 | 2 | 21 | 47.86 | |
CC12CC(CN1)S(=O)(=O)C2 | CC12CC(CN1)S(=O)(=O)C2 | true | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1CN2 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
ON1C(CC=C)CS1(=O)=O | C=CCC1CS(=O)(=O)N1O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 36.0143 | -0.0343 | 3 | 1 | 19 | 57.61 |
CCC=C(C)C1=CC=NS1 | CCC=C(C)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
NS(=O)(=O)C1=CC=NOC1 | NS(=O)(=O)C1=CC=NOC1 | true | CC(C)(C)C1CCCCC1 | C1=CCON=C1 | 162.17 | 35.6342 | -0.8252 | 4 | 1 | 16 | 81.75 |
OC1C(O)C1C1=CSC=N1 | OC1C(O)C1c1cscn1 | false | CC1C(C)C1C1CCCC1 | c1nc(C2CC2)cs1 | 157.194 | 36.8686 | -0.0379 | 4 | 2 | 17 | 53.35 |
CCC(=C)S(=O)(=O)C1CC1 | C=C(CC)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
CN1C(=N)OC2=C1C=CS2 | Cn1c(=N)oc2sccc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2ccsc2o1 | 154.194 | 38.9167 | 1.31227 | 4 | 1 | 16 | 41.92 |
CC1=NC2=C(N1)SC=C2N | Cc1nc2c(N)csc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CN(C1CC1)S(=O)(=O)NN | CN(C1CC1)S(=O)(=O)NN | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.43 |
CC(C#N)C1=NC=C(O)S1 | CC(C#N)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.194 | 37.8068 | 1.47578 | 4 | 1 | 16 | 56.91 |
CCC=NNS(=O)(=O)C=O | CCC=NNS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 164.186 | 37.589 | -0.5082 | 4 | 1 | 18 | 75.6 | |
NCCC1=CN=C(CN)S1 | NCCc1cnc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.242 | 42.7638 | 0.103 | 4 | 2 | 21 | 64.93 |
CS(=O)(=O)CC1CC=CC1 | CS(=O)(=O)CC1CC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CCCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CC(=C)C1=NSN=C1C#N | C=C(C)c1nsnc1C#N | false | CCC1CCCC1C(C)C | c1cnsn1 | 151.194 | 39.332 | 1.44288 | 4 | 0 | 15 | 49.57 |
CN1C(C)=C(O)C(Cl)=C1N | Cc1c(O)c(Cl)c(N)n1C | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.2372 | 1.27472 | 3 | 2 | 19 | 51.18 |
CCC1(O)CNS(=O)(=O)C1 | CCC1(O)CNS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
NC1CN2C(=S)NCC2=C1 | NC1C=C2CNC(=S)N2C1 | false | CC1CC2CCC(C)C2C1 | S=C1NCC2=CCCN12 | 155.226 | 43.3651 | -0.5987 | 2 | 2 | 19 | 41.29 |
CS(=O)(=O)OCC(N)C#C | C#CC(N)COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.198 | 37.6042 | -1.0769 | 4 | 1 | 19 | 69.39 | |
CC(C)C1=C(O)SC=C1C | Cc1csc(O)c1C(C)C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
CCN(NC)S(=O)(=O)CC | CCN(NC)S(=O)(=O)CC | true | CCC(CC)C(C)(C)CC | 166.246 | 40.9005 | -0.2076 | 3 | 1 | 24 | 49.41 | |
CCNC1=C(O)C(Cl)=CO1 | CCNc1occ(Cl)c1O | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 39.5465 | 2.0704 | 3 | 2 | 18 | 45.4 |
CC1=C(SC(S1)=NO)C=C | C=Cc1sc(=NO)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1sccs1 | 173.262 | 44.3735 | 2.05092 | 4 | 1 | 17 | 32.59 |
NCCOC(=C)S(N)(=O)=O | C=C(OCCN)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 166.202 | 37.2536 | -1.2786 | 4 | 2 | 20 | 95.41 | |
NC(=O)C1=CN=C(S1)C#C | C#Cc1ncc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.178 | 38.5669 | 0.2233 | 3 | 1 | 14 | 55.98 |
OCCC1=NSC=C1CO | OCCc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 38.8266 | 0.1702 | 4 | 2 | 19 | 53.35 |
NS(=O)(=O)NC1CCCC1 | NS(=O)(=O)NC1CCCC1 | true | CC(C)(C)CC1CCCC1 | C1CCCC1 | 164.23 | 38.4989 | -0.2779 | 2 | 2 | 22 | 72.19 |
NC1=NC(=O)C=C(Cl)C=N1 | Nc1ncc(Cl)cc(=O)n1 | false | CC1CCC(C)CC(C)C1 | O=c1cccncn1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
CC1=C(C)C(N)S(=O)(=O)N1 | CC1=C(C)C(N)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CC=CN1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
O=C1CCNS(=O)(=O)CN1 | O=C1CCNS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | O=C1CCNS(=O)(=O)CN1 | 164.186 | 34.5492 | -1.6168 | 3 | 2 | 18 | 75.27 |
CC1(CS(=O)(=O)C=C1)C=C | C=CC1(C)C=CS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 158.222 | 41.2308 | 1.1208 | 2 | 0 | 20 | 34.14 |
O=S1(=O)NCCC11CNC1 | O=S1(=O)NCCC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NCCC12CNC2 | 162.214 | 37.1402 | -1.3485 | 3 | 2 | 20 | 58.2 |
O=S1(=O)CC=C2N=CNN12 | O=S1(=O)CC=C2N=CNN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2N=CNN21 | 159.17 | 35.3365 | -0.9803 | 4 | 1 | 15 | 61.77 |
C=CC1=CC(=O)SN1N=C | C=Cc1cc(=O)sn1N=C | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 154.194 | 43.617 | 1.0165 | 4 | 0 | 16 | 34.36 |
CN(C)N=CNS(C)(=O)=O | CN(C)N=CNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.218 | 40.1585 | -0.9595 | 4 | 1 | 21 | 61.77 | |
NC(=S)N1CCC(=N1)C#C | C#CC1=NN(C(N)=S)CC1 | false | CCC1CCC(C(C)C)C1 | C1=NNCC1 | 153.21 | 44.3764 | -0.0751 | 2 | 1 | 17 | 41.62 |
O=S1(=O)C2NC3C2NCC13 | O=S1(=O)C2CNC3C2NC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2CNC3C2NC31 | 160.198 | 35.2102 | -1.9469 | 4 | 2 | 18 | 58.2 |
CC1=NC=CNS(=O)(=O)N1 | CC1=NC=CNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NC=CN=CN1 | 161.186 | 37.4402 | -0.6864 | 3 | 2 | 17 | 70.56 |
O=S1(=O)OCC2=CNC=C12 | O=S1(=O)OCc2c[nH]cc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCc2c[nH]cc21 | 159.166 | 32.7675 | 0.2336 | 3 | 1 | 15 | 59.16 |
C1C=CC2=CSC=C2C=C1 | C1=Cc2cscc2C=CC1 | false | C1CCC2CCCC2CC1 | C1=Cc2cscc2C=CC1 | 148.23 | 47.004 | 3.1782 | 1 | 0 | 18 | 0 |
N=CN1SC(=NC1=O)C#C | C#Cc1nc(=O)n(C=N)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ncs[nH]1 | 153.166 | 38.4907 | -0.25873 | 5 | 1 | 13 | 58.74 |
CNC=CS(=O)(=O)C=CN | CNC=CS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 162.214 | 40.4469 | -0.4783 | 4 | 2 | 20 | 72.19 | |
CC1(CCO1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C)CCO1 | false | CCC(C)(C)C1(C)CCC1 | C1COC1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CC1=CNSC1=NNC=O | Cc1c[nH]sc1=NNC=O | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 157.198 | 38.1694 | -0.05368 | 3 | 2 | 17 | 57.25 |
C=CCCC1NCS1(=O)=O | C=CCCC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CS(=O)(=O)CON=CC=C | C=CC=NOCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 163.198 | 39.4848 | 0.1769 | 4 | 0 | 19 | 55.73 | |
CC1=CC(NO)=C(S1)C=C | C=Cc1sc(C)cc1NO | false | CCC1CC(C)CC1CC | c1ccsc1 | 155.222 | 44.5562 | 2.50062 | 3 | 2 | 19 | 32.26 |
NC(=CC=O)C1=CSC=N1 | NC(=CC=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 40.3424 | 0.6416 | 4 | 1 | 16 | 55.98 |
ClC1=CNC=C1C#CC=C | C=CC#Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 151.596 | 42.8777 | 2.2056 | 0 | 1 | 16 | 15.79 |
CC(=O)C1=C(C)NC(=N)S1 | CC(=O)c1sc(=N)[nH]c1C | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 156.21 | 39.2659 | 1.06669 | 3 | 2 | 18 | 56.71 |
CC1=CN2NSC(=O)C2=N1 | Cc1cn2[nH]sc(=O)c2n1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]n2ccnc12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
OC1=CSN=C1CCC=O | O=CCCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 38.1638 | 0.9802 | 4 | 1 | 17 | 50.19 |
N#CC1=CC2=C(C1)SC=C2 | N#CC1=Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 147.202 | 41.613 | 2.21118 | 2 | 0 | 15 | 23.79 |
O=C1COCC2=NSC=C12 | O=C1COCc2nscc21 | false | CC1CCCC2CCCC12 | O=C1COCc2nscc21 | 155.178 | 36.1005 | 0.856 | 4 | 0 | 15 | 39.19 |
OCC1=C(SN=N1)C1CC1 | OCc1nnsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1C1CC1 | 156.21 | 37.8068 | 0.9078 | 4 | 1 | 18 | 46.01 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.