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=C(C1CO1)C1=CSN=N1 | C=C(c1csnn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | C=C(c1csnn1)C1CO1 | 154.194 | 38.683 | 0.9501 | 4 | 0 | 16 | 38.31 |
NS(=O)(=O)NC1=NCC=C1 | NS(=O)(=O)NC1=NCC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCN=C1 | 161.186 | 37.6849 | -1.2522 | 3 | 2 | 17 | 84.55 |
NCC1=C(Cl)C=NNC1=O | NCc1c(Cl)cn[nH]c1=O | false | CCC1C(C)CCCC1C | O=c1cccn[nH]1 | 159.576 | 37.7591 | -0.118 | 3 | 2 | 16 | 71.77 |
CC=CS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 | |
CC1CS(=O)(=O)C2NCC12 | CC1CS(=O)(=O)C2NCC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)CCC2CNC21 | 161.226 | 38.2315 | -0.4036 | 3 | 1 | 21 | 46.17 |
CN1SC2=C(NCC2)C1=N | Cn1sc2c(c1=N)NCC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1NCC2 | 155.226 | 41.3384 | 0.53407 | 4 | 2 | 19 | 40.81 |
CC1N(N)C(=S)N(C)C1=C | C=C1C(C)N(N)C(=S)N1C | false | CC1C(C)C(C)C(C)C1C | C=C1CNC(=S)N1 | 157.242 | 44.9894 | 0.2946 | 2 | 1 | 21 | 32.5 |
O=S1(=O)C2CC=CCC1N2 | O=S1(=O)C2CC=CCC1N2 | true | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CC=CCC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CC1=C2C(OC2=CS1)C#N | Cc1scc2c1C(C#N)O2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 151.19 | 38.038 | 2.0136 | 3 | 0 | 15 | 33.02 |
NC(=S)N1CCOCC1=C | C=C1COCCN1C(N)=S | false | CC(C)C1CCCCC1C | C=C1COCCN1 | 158.226 | 43.4504 | 0.0759 | 2 | 1 | 20 | 38.49 |
CC(N)CS(=O)(=O)N1CC1 | CC(N)CS(=O)(=O)N1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.17 |
CCC1(CS(=O)(=O)C1)C#N | CCC1(C#N)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 159.21 | 36.9908 | 0.33478 | 3 | 0 | 19 | 57.93 |
NS(=O)(=O)C#CC=CC#C | C#CC=CC#CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 155.178 | 38.8562 | -0.5748 | 2 | 1 | 15 | 60.16 | |
CCOS(=O)(=O)C1(O)CC1 | CCOS(=O)(=O)C1(O)CC1 | true | CCCC(C)(C)C1(C)CC1 | C1CC1 | 166.198 | 34.7296 | -0.1649 | 4 | 1 | 20 | 63.6 |
NC(=S)N1CCC(C1)C=C | C=CC1CCN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CCNC1 | 156.254 | 46.6624 | 0.7379 | 1 | 1 | 22 | 29.26 |
CN(C=N)S(=O)(=O)CC#C | C#CCS(=O)(=O)N(C)C=N | false | CCCC(C)(C)C(C)CC | 160.198 | 39.1665 | -0.51173 | 3 | 1 | 18 | 61.23 | |
C=C(C#C)S(=O)(=O)N1CC1 | C#CC(=C)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.15 |
CC1ON=CS(=O)(=O)C=C1 | CC1C=CS(=O)(=O)C=NO1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCON=C1 | 161.182 | 37.0988 | 0.2769 | 4 | 0 | 17 | 55.73 |
CCN(C)C1=COC=C1Cl | CCN(C)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 159.616 | 42.662 | 2.3891 | 2 | 0 | 20 | 16.38 |
CCCOS(=O)(=O)NCC | CCCOS(=O)(=O)NCC | true | CCCCC(C)(C)CCC | 167.23 | 38.8395 | 0.2673 | 3 | 1 | 23 | 55.4 | |
COC1C(O)C2=NSC=C12 | COC1c2csnc2C1O | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 157.194 | 36.8238 | 0.8776 | 4 | 1 | 17 | 42.35 |
COC1=CSC(C#N)=C1N | COc1csc(C#N)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.194 | 39.9984 | 1.21058 | 4 | 1 | 16 | 59.04 |
CC=CC1CN(C1)C(N)=S | CC=CC1CN(C(N)=S)C1 | false | CCCC1CC(C(C)C)C1 | C1CNC1 | 156.254 | 46.6624 | 0.7379 | 1 | 1 | 22 | 29.26 |
CS(=O)(=O)C(=C)CCC=O | C=C(CCC=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CC(CCS(C)(=O)=O)C=O | CC(C=O)CCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.226 | 39.5558 | 0.2561 | 3 | 0 | 22 | 51.21 | |
CCC1=C2SC=CN2N=C1 | CCc1cnn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2n1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
ClC1=C(CN2CC2)NC=C1 | Clc1cc[nH]c1CN1CC1 | false | CC1CCCC1CC1CC1 | c1c[nH]c(CN2CC2)c1 | 156.616 | 41.0797 | 1.4837 | 1 | 1 | 19 | 18.8 |
CN1CC(CN)N(C)C1=S | CN1CC(CN)N(C)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 159.258 | 45.8334 | -0.5242 | 2 | 1 | 23 | 32.5 |
CC1=CSN=C1C1CCN1 | Cc1csnc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)ns1 | 154.238 | 42.2117 | 1.48592 | 3 | 1 | 20 | 24.92 |
O=CN1CC2CCN2C1=S | O=CN1CC2CCN2C1=S | true | CCC1CC2CCC2C1C | S=C1NCC2CCN12 | 156.21 | 40.479 | -0.1824 | 2 | 0 | 18 | 23.55 |
NC1(CC#C)CNS1(=O)=O | C#CCC1(N)CNS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 160.198 | 37.2909 | -1.4023 | 3 | 2 | 18 | 72.19 |
CS(=O)(=O)C=C1C=CC=N1 | CS(=O)(=O)C=C1C=CC=N1 | true | CC(C)(C)CC1CCCC1 | C=C1C=CC=N1 | 157.194 | 40.5588 | 0.513 | 3 | 0 | 17 | 46.5 |
CC1=CC2=C(C1)OC(=O)S2 | CC1=Cc2sc(=O)oc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2c(s1)C=CC2 | 154.19 | 40.21 | 1.6607 | 3 | 0 | 16 | 30.21 |
S1C=NC(=C1)C1=CSN=C1 | c1nc(-c2cnsc2)cs1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2cnsc2)cs1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
COC1=NN2C=CSC2=C1 | COc1cc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2n1 | 154.194 | 39.621 | 1.4044 | 4 | 0 | 16 | 26.53 |
O=CN1NC2CC2S1(=O)=O | O=CN1NC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NNC2CC21 | 162.17 | 32.1515 | -1.5663 | 4 | 1 | 16 | 66.48 |
S=C1NCCN(N1)C1CC1 | S=C1NCCN(C2CC2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NCCN(C2CC2)N1 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.3 |
O1C=NC(=N1)C1=CN=CS1 | c1nc(-c2cncs2)no1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2cncs2)no1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CON=CC1=CC=C(N)S1 | CON=Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 43.3344 | 1.3106 | 4 | 1 | 18 | 47.61 |
O=S1(=O)CNCC2(CC2)O1 | O=S1(=O)CNCC2(CC2)O1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CNCC2(CC2)O1 | 163.198 | 34.8395 | -0.5739 | 4 | 1 | 19 | 55.4 |
CNCC(C)C1=NC=CS1 | CNCC(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.254 | 44.4557 | 1.466 | 3 | 1 | 22 | 24.92 |
NC1=CC=C(C=C)C(Cl)=C1 | C=Cc1ccc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 153.612 | 45.9554 | 2.5652 | 1 | 1 | 18 | 26.02 |
CC1(O)CN(C=C)S1(=O)=O | C=CN1CC(C)(O)S1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 163.198 | 36.4466 | -0.5162 | 3 | 1 | 19 | 57.61 |
NCC12CC1CNS2(=O)=O | NCC12CC1CNS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)NCC2CC21 | 162.214 | 36.8149 | -1.3632 | 3 | 2 | 20 | 72.19 |
NCC1=C(C=C)C(O)=CS1 | C=Cc1c(O)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 43.9662 | 1.5554 | 3 | 2 | 19 | 46.25 |
CNN=C(CO)S(C)(=O)=O | CNN=C(CO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 38.4243 | -1.4438 | 5 | 2 | 20 | 78.76 | |
C=CCC1CNCS1(=O)=O | C=CCC1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CNC1=C(O)SC(N)=C1C | CNc1c(O)sc(N)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 44.6799 | 1.38602 | 4 | 3 | 20 | 58.28 |
CC1=CC2=NSN=C2C=C1 | Cc1ccc2nsnc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2nsnc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CNC1=C(Cl)C(=O)N(C)N1 | CNc1[nH]n(C)c(=O)c1Cl | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 40.5904 | 0.4085 | 3 | 2 | 18 | 49.82 |
CC1=C(C)C(Cl)=C(N1)C#C | C#Cc1[nH]c(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 153.612 | 43.2117 | 2.26624 | 0 | 1 | 18 | 15.79 |
O=S1(=O)C=C(C#N)C2CC12 | N#CC1=CS(=O)(=O)C2CC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CC21 | 155.178 | 34.5108 | 0.21078 | 3 | 0 | 15 | 57.93 |
CC1CNS(=O)(=O)NC1=C | C=C1NS(=O)(=O)NCC1C | false | CC1CCC(C)(C)CC1C | C=C1CCNS(=O)(=O)N1 | 162.214 | 38.3622 | -0.4262 | 2 | 2 | 20 | 58.2 |
CC1OCC2=C(C)SN=C12 | Cc1snc2c1COC2C | false | CC1CCC2C(C)CCC12 | c1snc2c1COC2 | 155.222 | 40.055 | 2.04272 | 3 | 0 | 19 | 22.12 |
O=S1(=O)CC2OC2CCO1 | O=S1(=O)CC2OC2CCO1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2OC2CCO1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
CCOC(=C)C1=NC=NS1 | C=C(OCC)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
N#CC(C#N)C1=CC=CS1 | N#CC(C#N)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 148.19 | 38.286 | 1.87886 | 3 | 0 | 14 | 47.58 |
S=C1NCC2(CO2)C2CN12 | S=C1NCC2(CO2)C2CN12 | true | CC1CCC2(CC2)C2CC12 | S=C1NCC2(CO2)C2CN12 | 156.21 | 39.7777 | -0.6723 | 2 | 1 | 18 | 27.57 |
ON=C1CS(=O)(=O)CCN1 | O=S1(=O)CCNC(=NO)C1 | false | CCC1CCCC(C)(C)C1 | N=C1CS(=O)(=O)CCN1 | 164.186 | 35.878 | -1.2079 | 4 | 2 | 18 | 78.76 |
CC(C)C(C)NC(=S)NO | CC(C)C(C)NC(=S)NO | true | CCC(C)CC(C)C(C)C | 162.258 | 44.9559 | 0.8842 | 2 | 3 | 24 | 44.29 | |
CC(C#N)C1=COC=C1Cl | CC(C#N)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 155.584 | 37.746 | 2.56008 | 2 | 0 | 16 | 36.93 |
CC1(NC2=NSC=C12)C#C | C#CC1(C)Nc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CN2 | 150.206 | 41.9217 | 1.417 | 3 | 1 | 16 | 24.92 |
COCCNC(=S)NC=C | C=CNC(=S)NCCOC | false | CCCCCC(C)CCC | 160.242 | 45.8094 | 0.2404 | 2 | 2 | 22 | 33.29 | |
CC1=CC2=C(S1)C(N)=NS2 | Cc1cc2snc(N)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sncc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CN(C)S(=O)(=O)NC(C)=O | CC(=O)NS(=O)(=O)N(C)C | false | CC(C)CC(C)(C)C(C)C | 166.202 | 36.4235 | -1.0711 | 3 | 1 | 20 | 66.48 | |
CN(N=C)S(=O)(=O)CC=C | C=CCS(=O)(=O)N(C)N=C | false | CCCC(C)(C)C(C)CC | 162.214 | 41.2958 | 0.0496 | 3 | 0 | 20 | 49.74 | |
CCC1=C(NC)C(Cl)=CO1 | CCc1occ(Cl)c1NC | false | CCC1CCC(C)C1CC | c1ccoc1 | 159.616 | 42.6427 | 2.5371 | 2 | 1 | 20 | 25.17 |
CC1=CC(SN1)=NNC=O | Cc1cc(=NNC=O)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 157.198 | 38.1694 | -0.05368 | 3 | 2 | 17 | 57.25 |
CC(=C)CS(=O)(=O)ON=C | C=NOS(=O)(=O)CC(=C)C | false | CCCC(C)(C)CC(C)C | 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 | |
NC1=NSC=C1C(=C)CO | C=C(CO)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 42.6462 | 0.7308 | 4 | 2 | 18 | 59.14 |
NC(C1CN1)C1=CN=CS1 | NC(c1cncs1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1ncc(CC2CN2)s1 | 155.226 | 40.8331 | 0.1147 | 4 | 2 | 19 | 60.85 |
CC(C)C12CC1NC(=S)N2 | CC(C)C12CC1NC(=S)N2 | true | CC1CC2CC2(C(C)C)C1 | S=C1NC2CC2N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
COC1=CC=NNC(=S)N1 | COC1=CC=NNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CC=NN1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
ON=C1SN(CC#C)N=C1 | C#CCn1ncc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1cn[nH]s1 | 155.182 | 36.2865 | -0.1323 | 5 | 1 | 15 | 50.41 |
CCOC1=NSN=C1CC | CCOc1nsnc1CC | false | CCCC1CCCC1CC | c1cnsn1 | 158.226 | 40.456 | 1.4992 | 4 | 0 | 20 | 35.01 |
CC1=C(C=CS1)C(=C)C#C | C#CC(=C)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 148.23 | 46.923 | 2.70292 | 1 | 0 | 18 | 0 |
CC(=C)COC1=NSN=C1 | C=C(C)COc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 156.21 | 40.218 | 1.493 | 4 | 0 | 18 | 35.01 |
NC=NC(=C)S(=O)(=O)CO | C=C(N=CN)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 164.186 | 37.825 | -1.1908 | 4 | 2 | 18 | 92.75 | |
CNN=COC1=CC=NS1 | CNN=COc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 40.2937 | 0.6846 | 5 | 1 | 17 | 46.51 |
CC1=NN2SC(=O)C=C2C1 | CC1=Nn2sc(=O)cc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2n(s1)N=CC2 | 154.194 | 40.79 | 0.6899 | 4 | 0 | 16 | 34.36 |
CCCC1=NC(O)=C(C)S1 | CCCc1nc(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.238 | 42.5108 | 2.10962 | 3 | 1 | 21 | 33.12 |
CS(=O)(=O)NN1C=CN=C1 | CS(=O)(=O)Nn1ccnc1 | false | CC(C)(C)CC1CCCC1 | c1c[nH]cn1 | 161.186 | 36.4315 | -0.6138 | 4 | 1 | 17 | 63.99 |
NC(N)=C(C=C)S(N)(=O)=O | C=CC(=C(N)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.202 | 38.705 | -1.4526 | 4 | 3 | 19 | 112.2 | |
NC1=NC(N)=C(CC=C)S1 | C=CCc1sc(N)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 155.226 | 44.8398 | 1.036 | 4 | 2 | 19 | 64.93 |
O=C1SN2N=NC=CC2=C1 | O=c1cc2ccnnn2s1 | false | CC1CC2CCCCC2C1 | O=c1cc2ccnnn2s1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CC1=C(Cl)C(CO)=C(N)N1 | Cc1[nH]c(N)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.8749 | 1.05102 | 2 | 3 | 19 | 62.04 |
CC12CC(CC1O)S2(=O)=O | CC12CC(CC1O)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 162.21 | 36.3536 | -0.3032 | 3 | 1 | 20 | 54.37 |
CN=CN1SC=C(C)C1=N | CN=Cn1scc(C)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 155.226 | 42.7147 | 0.84369 | 4 | 1 | 19 | 41.14 |
CCC=CNS(=O)(=O)OC | CCC=CNS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 165.214 | 38.4955 | 0.3909 | 3 | 1 | 21 | 55.4 | |
CCNS(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 163.198 | 37.4363 | -1.1227 | 3 | 2 | 19 | 66.4 | |
CCC(C#N)C1=CSC=N1 | CCC(C#N)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
CCNCC1=C(C)C=NS1 | CCNCc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 44.2317 | 1.56102 | 3 | 1 | 22 | 24.92 |
CN1OCC(=C)N(C)C1=S | C=C1CON(C)C(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1CONC(=S)N1 | 158.226 | 43.216 | 0.5938 | 2 | 0 | 20 | 15.71 |
ON1SC2=C(C=CC2)C1=N | N=c1c2c(sn1O)CC=C2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1C=CC2 | 154.194 | 38.0862 | 0.83567 | 4 | 2 | 16 | 49.01 |
CC1=CSC(=C1)C(=O)NN | Cc1csc(C(=O)NN)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 40.7096 | 0.66002 | 3 | 2 | 18 | 55.12 |
CC(=C)C(N)C1=NC=CS1 | C=C(C)C(N)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 154.238 | 43.8564 | 1.719 | 3 | 1 | 20 | 38.91 |
NC1=NSC2=C1C(=C)CO2 | C=C1COc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1COc2sncc21 | 154.194 | 41.0554 | 1.1309 | 4 | 1 | 16 | 48.14 |
CCN1SC(=O)N=C1CN | CCn1sc(=O)nc1CN | false | CCC1CC(C)CC1CC | O=c1nc[nH]s1 | 159.214 | 39.9394 | -0.2166 | 5 | 1 | 19 | 60.91 |
C1CC(C1)OC1=CC=NS1 | c1cc(OC2CCC2)sn1 | false | C1CCC(CC2CCC2)C1 | c1cc(OC2CCC2)sn1 | 155.222 | 40.381 | 2.0744 | 3 | 0 | 19 | 22.12 |
CC=CS(=O)(=O)CCC=C | C=CCCS(=O)(=O)C=CC | false | CCCCC(C)(C)CCC | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 |
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