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(C)NC1=C(O)SN=N1 | CC(C)Nc1nnsc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 159.214 | 40.3325 | 1.064 | 5 | 2 | 19 | 58.04 |
OC1=CSC2=C1CC(=O)N2 | O=C1Cc2c(O)csc2N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2ccsc2N1 | 155.178 | 38.3175 | 0.9483 | 3 | 2 | 15 | 49.33 |
C=CC=CNS(=O)(=O)C=C | C=CC=CNS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 159.21 | 41.5895 | 0.749 | 2 | 1 | 19 | 46.17 | |
CC1=CC(Cl)=COC1=NN | Cc1cc(Cl)coc1=NN | false | CCC1CCC(C)CC1C | N=c1cccco1 | 158.588 | 38.2054 | 1.01582 | 3 | 1 | 17 | 51.52 |
CCNC1=NSC(C)=C1O | CCNc1nsc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 42.6795 | 1.58892 | 4 | 2 | 20 | 45.15 |
CCC1NNC(=S)N2CC12 | CCC1NNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NNCC2CN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.07 |
CC1=CC(N)=C(S1)C=NN | Cc1cc(N)c(C=NN)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.226 | 45.2498 | 0.93132 | 4 | 2 | 19 | 64.4 |
CN(C=C)C(=S)N(O)C=N | C=CN(C)C(=S)N(O)C=N | false | CCC(C)C(C)C(C)CC | 159.214 | 42.9672 | 0.64487 | 3 | 2 | 19 | 50.56 | |
CC1=NSC(OC=C)=C1N | C=COc1snc(C)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 42.0884 | 1.55602 | 4 | 1 | 18 | 48.14 |
CN=C1C(Cl)=CNC=C1Cl | CN=c1c(Cl)c[nH]cc1Cl | false | CCC1C(C)CCCC1C | N=c1cc[nH]cc1 | 177.034 | 42.2997 | 1.852 | 1 | 1 | 16 | 28.15 |
CC1CS(=O)(=O)OC=C1C | CC1=COS(=O)(=O)CC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)CCC=CO1 | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
CC1=C(N=CS1)C(C)(C)C | Cc1scnc1C(C)(C)C | false | CC1CCCC1C(C)(C)C | c1cscn1 | 155.266 | 45.551 | 2.74902 | 2 | 0 | 23 | 12.89 |
NC(=S)N1CC1(C=C)C#C | C#CC1(C=C)CN1C(N)=S | false | CCC1(CC)CC1C(C)C | C1CN1 | 152.222 | 45.2524 | 0.1036 | 1 | 1 | 18 | 29.03 |
O=C1SNC2=C1OC1CC21 | O=c1s[nH]c2c1OC1CC21 | false | CC1CCC2C1CC1CC12 | O=c1s[nH]c2c1OC1CC21 | 155.178 | 36.7137 | 0.6847 | 3 | 1 | 15 | 42.09 |
NC1=CN2CC(=O)N=C2S1 | NC1=CN2CC(=O)N=C2S1 | true | CC1CC2CC(C)CC2C1 | O=C1CN2C=CSC2=N1 | 155.182 | 39.0094 | -0.311 | 4 | 1 | 15 | 58.69 |
CN1CC2CN2S(=O)(=O)C1 | CN1CC2CN2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CNCC2CN21 | 162.214 | 36.9108 | -1.0967 | 3 | 0 | 20 | 40.39 |
CC(O)C1=C(Cl)C=C(C)N1 | Cc1cc(Cl)c(C(C)O)[nH]1 | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.616 | 41.1735 | 2.02982 | 1 | 2 | 20 | 36.02 |
CCC1=C(C)SC(C)=C1N | CCc1c(C)sc(C)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 155.266 | 47.5834 | 2.50954 | 2 | 1 | 23 | 26.02 |
CC(N(C)C=N)S(N)(=O)=O | CC(N(C)C=N)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.218 | 39.1159 | -0.84023 | 3 | 2 | 21 | 87.25 | |
NC(=S)N1C2CCC(O)C12 | NC(=S)N1C2CCC(O)C21 | false | CC(C)C1C2CCC(C)C21 | C1CC2NC2C1 | 158.226 | 41.4412 | -0.5625 | 2 | 2 | 20 | 49.26 |
CCC(C)C1CS(=O)(=O)C1 | CCC(C)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.254 | 41.5988 | 1.0771 | 2 | 0 | 24 | 34.14 |
ON=C(C=C)C1=NSC=C1 | C=CC(=NO)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.194 | 40.6345 | 1.5074 | 4 | 1 | 16 | 45.48 |
CC1=CNC(=S)NC(=C)C1 | C=C1CC(C)=CNC(=S)N1 | false | CC1CCC(C)CC(C)C1 | C=C1CC=CNC(=S)N1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
CCS(=O)(=O)N1CC(O)C1 | CCS(=O)(=O)N1CC(O)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CC1=CC(=C)C2=C1SN=N2 | C=C1C=C(C)c2snnc21 | false | CC1CC(C)C2CCCC12 | C=C1C=Cc2snnc21 | 150.206 | 42.594 | 1.9682 | 3 | 0 | 16 | 25.78 |
CN(C)C1=C(C=O)C=CS1 | CN(C)c1sccc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.222 | 44.0335 | 1.6266 | 3 | 0 | 19 | 20.31 |
COC1CS(=O)(=O)C1C#N | COC1CS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 161.182 | 33.9848 | -0.67802 | 4 | 0 | 17 | 67.16 |
CN1NC2CC(C2)NC1=S | CN1NC2CC(C2)NC1=S | true | CC1CC2CC(C2)CC1C | S=C1NNC2CC(C2)N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CS(=O)(=O)C=CCC1CN1 | CS(=O)(=O)C=CCC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
CC=C(C#N)S(=O)(=O)C#N | CC=C(C#N)S(=O)(=O)C#N | true | CCC(CC)C(C)(C)CC | 156.166 | 33.9028 | 0.30966 | 4 | 0 | 14 | 81.72 | |
CCNN1C=CC(Cl)=C1N | CCNn1ccc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.62 | 43.7561 | 1.2871 | 3 | 2 | 20 | 42.98 |
C=COCCC1=CSN=N1 | C=COCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
CC1CC(C1)C1=NSN=C1 | CC1CC(c2cnsn2)C1 | false | CC1CC(C2CCCC2)C1 | c1nsnc1C1CCC1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
OCC1CCS(=O)(=O)NN1 | O=S1(=O)CCC(CO)NN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCNN1 | 166.202 | 35.549 | -1.825 | 4 | 3 | 20 | 78.43 |
CN1SC(=O)N2CCN=C12 | CN1SC(=O)N2CCN=C12 | true | CC1CC(C)C2CCCC12 | O=C1SNC2=NCCN12 | 157.198 | 39.758 | 0.3716 | 4 | 0 | 17 | 35.91 |
OC1CC2=C(N=CS2)C1=O | O=C1c2ncsc2CC1O | false | CC1CC2CCCC2C1C | O=C1CCc2scnc21 | 155.178 | 36.1553 | 0.2428 | 4 | 1 | 15 | 50.19 |
COS(=O)(=O)C(CN)=CN | COS(=O)(=O)C(=CN)CN | false | CCC(CC)C(C)(C)CC | 166.202 | 37.2536 | -1.2786 | 5 | 2 | 20 | 95.41 | |
CC1CCOS(=O)(=O)N1C | CC1CCOS(=O)(=O)N1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)NCCCO1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
O=CNS(=O)(=O)CN1CC1 | O=CNS(=O)(=O)CN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.25 |
CC1=C(SC(N)=C1N)C#N | Cc1c(C#N)sc(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 153.21 | 42.5958 | 1.0926 | 4 | 2 | 17 | 75.83 |
CC1NC1C1=CSC(=O)N1 | CC1NC1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CN2)cs1 | 156.21 | 40.2784 | 0.4692 | 3 | 2 | 18 | 54.8 |
CC(C)(CN)CNC(N)=S | CC(C)(CN)CNC(N)=S | true | CCC(C)(C)CCC(C)C | 161.274 | 47.6235 | -0.1955 | 2 | 3 | 25 | 64.07 | |
COC1OCC2=C1SC=C2 | COC1OCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 156.206 | 38.858 | 1.9233 | 3 | 0 | 18 | 18.46 |
CC1(C)CC(=O)S(=O)(=O)N1 | CC1(C)CC(=O)S(=O)(=O)N1 | true | CC1CC(C)(C)CC1(C)C | O=C1CCNS1(=O)=O | 163.198 | 35.7585 | -0.3853 | 3 | 1 | 19 | 63.24 |
NC1(CNS(N)(=O)=O)CC1 | NC1(CNS(N)(=O)=O)CC1 | true | CC(C)(C)CCC1(C)CC1 | C1CC1 | 165.218 | 37.2623 | -1.7292 | 3 | 3 | 21 | 98.21 |
NC(=S)NC1=CC(O)=CN1 | NC(=S)Nc1cc(O)c[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 157.198 | 42.8656 | 0.3758 | 2 | 4 | 17 | 74.07 |
CC1(CCS1(=O)=O)OC=C | C=COC1(C)CCS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CN1C2CNC2CS1(=O)=O | CN1C2CNC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2NCC2N1 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.41 |
NCC1=CSC2=C1SN=C2 | NCc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 170.262 | 45.3884 | 1.8165 | 4 | 1 | 16 | 38.91 |
CCS(=O)(=O)OCC(N)=N | CCS(=O)(=O)OCC(=N)N | false | CCC(C)(C)CCC(C)C | 166.202 | 37.3269 | -0.71133 | 4 | 2 | 20 | 93.24 | |
CC1(CN)CNC(=S)NO1 | CC1(CN)CNC(=S)NO1 | true | CCC1(C)CCC(C)CC1 | S=C1NCCON1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
CC1CNN=CS(=O)(=O)N1 | CC1CNN=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=NNCCN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
ON=CC1=NSN=C1C=C | C=Cc1nsnc1C=NO | false | CCCC1CCCC1CC | c1cnsn1 | 155.182 | 39.3805 | 0.9892 | 5 | 1 | 15 | 58.37 |
C(NC1CC1)C1=CSC=C1 | c1cc(CNC2CC2)cs1 | false | C1CCC(CCC2CC2)C1 | c1cc(CNC2CC2)cs1 | 153.25 | 44.1807 | 2.0001 | 2 | 1 | 21 | 12.03 |
OCC1CC2OC2S1(=O)=O | O=S1(=O)C(CO)CC2OC21 | false | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2OC21 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 66.9 |
CC#CS(=O)(=O)C(C)C#N | CC#CS(=O)(=O)C(C)C#N | true | CCCC(C)(C)C(C)CC | 157.194 | 37.4448 | 0.29408 | 3 | 0 | 17 | 57.93 | |
CCC1=C(C=CS1)N(C)C | CCc1sccc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.266 | 48.024 | 2.3765 | 2 | 0 | 23 | 3.24 |
CCC(C)C1=CSC(=O)O1 | CCC(C)c1csc(=O)o1 | false | CCC(C)C1CCC(C)C1 | O=c1occs1 | 158.222 | 41.561 | 2.2148 | 3 | 0 | 20 | 30.21 |
O=S1(=O)NN=CNC2CC12 | O=S1(=O)NN=CNC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NN=CNC2CC21 | 161.186 | 35.8762 | -1.4068 | 4 | 2 | 17 | 70.56 |
NCCCC1=C(O)C=NS1 | NCCCc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.1542 | 0.74 | 4 | 2 | 20 | 59.14 |
CC1CN=CN(C)S1(=O)=O | CC1CN=CN(C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCN=CN1 | 162.214 | 39.5038 | -0.3216 | 3 | 0 | 20 | 49.74 |
C#CC1=NC2=CSN=C2N1 | C#Cc1nc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2csnc2[nH]1 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
CC1N2N=CCC2S1(=O)=O | CC1N2N=CCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CN2N=CCC21 | 160.198 | 37.1178 | -0.2216 | 4 | 0 | 18 | 49.74 |
C=CC1=C2C=CSC2=NN1 | C=Cc1[nH]nc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]nc2s1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
CCC1=CSN=C1NOC | CCc1csnc1NOC | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 42.1237 | 1.6788 | 4 | 1 | 20 | 34.15 |
CNC1=C(N)SN(C)C1=O | CNc1c(N)sn(C)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 159.214 | 43.5191 | 0.0707 | 5 | 2 | 19 | 60.05 |
CC#CC1=C(N)SC=C1Cl | CC#Cc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 171.652 | 46.2934 | 2.3551 | 2 | 1 | 16 | 26.02 |
CC(=O)C(=C)S(=O)(=O)C#N | C=C(C(C)=O)S(=O)(=O)C#N | false | CCC(C)(C)C(C)C(C)C | 159.166 | 34.3538 | -0.01502 | 4 | 0 | 15 | 75 | |
CCCN(C)S(=O)(=O)NO | CCCN(C)S(=O)(=O)NO | true | CCCC(C)C(C)(C)CC | 168.218 | 36.763 | -0.4482 | 3 | 2 | 22 | 69.64 | |
CC1NC1CC1=CSN=C1 | CC1NC1Cc1cnsc1 | false | CC1CC1CC1CCCC1 | c1nscc1CC1CN1 | 154.238 | 42.2037 | 1.0459 | 3 | 1 | 20 | 34.83 |
COC1=NC(=NS1)C#CC | CC#Cc1nsc(OC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 39.013 | 0.9181 | 4 | 0 | 16 | 35.01 |
NC(=S)N1NCCC2CC12 | NC(=S)N1NCCC2CC21 | false | CC(C)C1CCCC2CC21 | C1CC2CC2NN1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
ON1C=C(Cl)C=C1CC=C | C=CCc1cc(Cl)cn1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.6 | 40.5275 | 2.1073 | 2 | 1 | 18 | 25.16 |
NCC1NC(=S)N(O)C1=C | C=C1C(CN)NC(=S)N1O | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 159.214 | 41.3416 | -0.5933 | 3 | 3 | 19 | 61.52 |
O=C1NSC(N1)=NC1CC1 | O=c1[nH]sc(=NC2CC2)[nH]1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]sc(=NC2CC2)[nH]1 | 157.198 | 37.8754 | -0.1724 | 3 | 2 | 17 | 61.01 |
OCC=CC1=C(O)SN=C1 | OCC=Cc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
CC1=CC2=C(N=NS2)C1=O | CC1=Cc2snnc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Cc2snnc21 | 152.178 | 37.8905 | 1.1377 | 4 | 0 | 14 | 42.85 |
CC1C(CS1(=O)=O)C(O)=O | CC1C(C(=O)O)CS1(=O)=O | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCC1 | 164.182 | 34.3746 | -0.4959 | 3 | 1 | 18 | 71.44 |
CC1N(N)C(=S)N2CC12C | CC1N(N)C(=S)N2CC12C | true | CC1C(C)C2CC2(C)C1C | S=C1NCC2CN12 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.27 |
CC1(CNCS1(=O)=O)C=O | CC1(C=O)CNCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
N=C1NS(=O)(=O)C2CC1C2 | N=C1NS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | N=C1NS(=O)(=O)C2CC1C2 | 160.198 | 36.2942 | -0.32473 | 3 | 2 | 18 | 70.02 |
OCC=CS(=O)(=O)OC=C | C=COS(=O)(=O)C=CCO | false | CCCCC(C)(C)CCC | 164.182 | 36.4276 | -0.0177 | 4 | 1 | 18 | 63.6 | |
S=C1NC2CN3CC3C2N1 | S=C1NC2CN3CC3C2N1 | true | CC1CC2CC3CC3C2C1 | S=C1NC2CN3CC3C2N1 | 155.226 | 41.8064 | -1.1009 | 2 | 2 | 19 | 27.07 |
OC(C#N)S(=O)(=O)C1CC1 | N#CC(O)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 161.182 | 33.5616 | -0.59442 | 4 | 1 | 17 | 78.16 |
O=S1(=O)C=C(C=N1)C1CN1 | O=S1(=O)C=C(C2CN2)C=N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=C(C2CN2)C=N1 | 158.182 | 37.2855 | -0.7437 | 3 | 1 | 16 | 68.44 |
NN1C(=S)NCC=C1C#C | C#CC1=CCNC(=S)N1N | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 153.21 | 43.5431 | -0.4327 | 2 | 2 | 17 | 41.29 |
CC=C1C(=O)OCS1(=O)=O | CC=C1C(=O)OCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C(=O)OCS1(=O)=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CC1CCS(=O)(=O)CN1C | CC1CCS(=O)(=O)CN1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)CCCNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
CCCC#CC1=NSC=C1 | CCCC#Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 43.9 | 2.2947 | 2 | 0 | 19 | 12.89 |
C=CCOS(=O)(=O)OC=C | C=CCOS(=O)(=O)OC=C | true | CCCCC(C)(C)CCC | 164.182 | 36.3508 | 0.5939 | 4 | 0 | 18 | 52.6 | |
CN1CC1C1=NC(C)=NS1 | Cc1nsc(C2CN2C)n1 | false | CC1CCC(C2CC2C)C1 | c1nsc(C2CN2)n1 | 155.226 | 40.017 | 0.83302 | 4 | 0 | 19 | 28.79 |
CC1=CC2=CSC(C)=C2O1 | Cc1cc2csc(C)c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
CC1=NC(=CS1)C(=C)C#C | C#CC(=C)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CC1C2OC(C2=O)S1(=O)=O | CC1C2OC(C2=O)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | O=C1C2CS(=O)(=O)C1O2 | 162.166 | 32.0498 | -0.9027 | 4 | 0 | 16 | 60.44 |
CN(C)S(=O)(=O)NN1CC1 | CN(C)S(=O)(=O)NN1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 165.218 | 37.3155 | -1.387 | 3 | 1 | 21 | 52.42 |
N1C=CC2=C(SC=C2)C=N1 | C1=Cc2ccsc2C=NN1 | false | C1CCC2CCCC2CC1 | C1=Cc2ccsc2C=NN1 | 150.206 | 44.0827 | 1.6559 | 3 | 1 | 16 | 24.39 |
C=CC1=C(CC#C)C=CS1 | C#CCc1ccsc1C=C | false | CCCC1CCCC1CC | c1ccsc1 | 148.23 | 46.947 | 2.5668 | 1 | 0 | 18 | 0 |
CC1=C(SC(CO)=N1)C=O | Cc1nc(CO)sc1C=O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.194 | 38.1613 | 0.75632 | 4 | 1 | 17 | 50.19 |
N=C1SN(C=N1)C1CCC1 | N=c1ncn(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | N=c1ncn(C2CCC2)s1 | 155.226 | 38.8467 | 1.14907 | 4 | 1 | 19 | 41.67 |
CN=C1NC=C(S1)C1CN1 | CN=c1[nH]cc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | N=c1[nH]cc(C2CN2)s1 | 155.226 | 40.9004 | 0.251 | 3 | 2 | 19 | 50.09 |
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