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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CC1N(C=C2)C(N)=S | CC12C=CN(C(N)=S)C1C2 | false | CC(C)C1CCC2(C)CC12 | C1=CC2CC2N1 | 154.238 | 44.2764 | 0.8379 | 1 | 1 | 20 | 29.26 |
CC1=NOCC2=NSC=C12 | CC1=NOCc2nscc21 | false | CC1CCCC2CCCC12 | C1=NOCc2nscc21 | 154.194 | 39.114 | 1.3973 | 4 | 0 | 16 | 34.48 |
NC1C=CC=C1S(N)(=O)=O | NC1C=CC=C1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 160.198 | 38.3056 | -0.9441 | 3 | 2 | 18 | 86.18 |
CS(=O)(=O)C1COC1C#N | CS(=O)(=O)C1COC1C#N | true | CCC1CCC1C(C)(C)C | C1COC1 | 161.182 | 33.9848 | -0.67802 | 4 | 0 | 17 | 67.16 |
CC=NNS(=O)(=O)C(C)N | CC=NNS(=O)(=O)C(C)N | true | CCCCC(C)(C)C(C)C | 165.218 | 39.8709 | -0.7838 | 4 | 2 | 21 | 84.55 | |
CCC1=COC(NC)=C1Cl | CCc1coc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 159.616 | 42.6427 | 2.5371 | 2 | 1 | 20 | 25.17 |
CNCCCC1=NSN=C1 | CNCCCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 157.242 | 42.1567 | 0.6901 | 4 | 1 | 21 | 37.81 |
NC(CC1=CSN=C1)C=C | C=CC(N)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 154.238 | 43.9904 | 1.1989 | 3 | 1 | 20 | 38.91 |
ONC(=S)NCC1CCN1 | ONC(=S)NCC1CCN1 | true | CCC(C)CCC1CCC1 | C1CNC1 | 161.23 | 41.9306 | -0.7984 | 3 | 4 | 21 | 56.32 |
CC=CCNS(=O)(=O)C#N | CC=CCNS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 | |
CC1CCC1(C)S(C)(=O)=O | CC1CCC1(C)S(C)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CCOC=CS(=O)(=O)OC | CCOC=CS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 166.198 | 36.6948 | 0.4703 | 4 | 0 | 20 | 52.6 | |
CC1(C)CN(N)C(=S)NO1 | CC1(C)CN(N)C(=S)NO1 | true | CC1CCC(C)(C)CC1C | S=C1NCCON1 | 161.23 | 41.7911 | -0.2396 | 3 | 2 | 21 | 50.52 |
CC1C=CC2NC2S1(=O)=O | CC1C=CC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2NC21 | 159.21 | 38.2335 | -0.3426 | 3 | 1 | 19 | 56.08 |
NCC(C#C)C1=CSN=N1 | C#CC(CN)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 153.21 | 40.5374 | 0.2136 | 4 | 1 | 17 | 51.8 |
O=C1NC2=C(CO1)SC=C2 | O=C1Nc2ccsc2CO1 | false | CC1CCC2CCCC2C1 | O=C1Nc2ccsc2CO1 | 155.178 | 38.1267 | 1.8102 | 3 | 1 | 15 | 38.33 |
O=S1(=O)CC(CCN1)C#C | C#CC1CCNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 159.21 | 38.7295 | -0.4411 | 2 | 1 | 19 | 46.17 |
O=CNC1=CCCS1(=O)=O | O=CNC1=CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CC1CCN2C1CS2(=O)=O | CC1CCN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CCCN21 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
CC(=C)CC1=COC(=O)S1 | C=C(C)Cc1coc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1occs1 | 156.206 | 41.373 | 1.8199 | 3 | 0 | 18 | 30.21 |
N=C1SN=C2C3CC3ON12 | N=c1snc2n1OC1CC21 | false | CC1CCC2C1CC1CC12 | N=c1snc2n1OC1CC21 | 155.182 | 33.6847 | -0.27783 | 5 | 1 | 15 | 50.9 |
CCC1=CSN=C1NN=C | C=NNc1nscc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 155.226 | 44.6637 | 1.733 | 4 | 1 | 19 | 37.28 |
CCCNC(=S)NC(C)=N | CCCNC(=S)NC(C)=N | true | CCCCC(C)CC(C)C | 159.258 | 47.4281 | 0.85767 | 2 | 3 | 23 | 47.91 | |
CC(N)CC1=C(C)SC=N1 | Cc1scnc1CC(C)N | false | CC(C)CC1CCCC1C | c1cscn1 | 156.254 | 44.2044 | 1.34122 | 3 | 1 | 22 | 38.91 |
NC1=CSN2C(=C)CN=C12 | C=C1CN=C2C(N)=CSN12 | false | CC1CCC2C(C)CCC12 | C=C1CN=C2C=CSN12 | 153.21 | 43.1424 | 0.6761 | 4 | 1 | 17 | 41.62 |
NCC1=CCC2=C1SN=C2 | NCC1=CCc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 152.222 | 42.8494 | 1.0413 | 3 | 1 | 18 | 38.91 |
CCN1N=C(C)CNC1=S | CCN1N=C(C)CNC1=S | true | CCC1CC(C)CCC1C | S=C1NCC=NN1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
O1C=CC2=C(C=NS2)C=C1 | C1=Cc2cnsc2C=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2cnsc2C=CO1 | 151.19 | 41.267 | 2.1147 | 3 | 0 | 15 | 22.12 |
OC1=C2CNN=CC2=CS1 | Oc1scc2c1CNN=C2 | false | CC1CCC2CCCCC12 | C1=NNCc2cscc21 | 154.194 | 40.4175 | 0.8908 | 4 | 2 | 16 | 44.62 |
ClC1=COC2=C1C(=O)CC2 | O=C1CCc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | O=C1CCc2occc21 | 156.568 | 36.3695 | 2.0619 | 2 | 0 | 15 | 30.21 |
CCN1C(=O)CN(N)C1=S | CCN1C(=O)CN(N)C1=S | true | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 159.214 | 40.8784 | -0.6909 | 3 | 1 | 19 | 49.57 |
O=S1(=O)C2CC1OCOC2 | O=S1(=O)C2COCOC1C2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2COCOC1C2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
C#CC1CNC2=CSN=C12 | C#CC1CNc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1NCC2 | 150.206 | 42.1777 | 1.2854 | 3 | 1 | 16 | 24.92 |
COCC1=CN=CC=C1Cl | COCc1cnccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.6 | 39.96 | 1.8814 | 2 | 0 | 18 | 22.12 |
ClC1=CN(OCC=C)N=C1 | C=CCOn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 158.588 | 38.881 | 1.1511 | 3 | 0 | 17 | 27.05 |
C=CC1NC(=O)NS1(=O)=O | C=CC1NC(=O)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1NCS(=O)(=O)N1 | 162.17 | 34.5722 | -0.8589 | 3 | 2 | 16 | 75.27 |
CCC1NCC2=C1N=NS2 | CCC1NCc2snnc21 | false | CCC1CCC2CCCC12 | C1NCc2snnc21 | 155.226 | 39.7807 | 1.0924 | 4 | 1 | 19 | 37.81 |
O=S1(=O)NC2CC1OCC2 | O=S1(=O)NC2CCOC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)NC2CCOC1C2 | 163.198 | 34.8175 | -0.5755 | 3 | 1 | 19 | 55.4 |
CNCC(N)C1=CN=CS1 | CNCC(N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.242 | 42.9691 | 0.3623 | 4 | 2 | 21 | 50.94 |
CC1=NC(=NS1)C#CC=O | Cc1nc(C#CC=O)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 152.178 | 37.588 | 0.39692 | 4 | 0 | 14 | 42.85 |
C1C2NCC3=C(SN=C3)C12 | c1nsc2c1CNC1CC21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1CNC1CC21 | 152.222 | 40.0997 | 1.1022 | 3 | 1 | 18 | 24.92 |
NC1CC2=C(SC=N2)C=C1 | NC1C=Cc2scnc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2scnc2CC1 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
CC1C2NC2S(=O)(=O)C1O | CC1C2NC2S(=O)(=O)C1O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2NC21 | 163.198 | 34.8023 | -1.3328 | 4 | 2 | 19 | 76.31 |
CCN1SC(N)=C(N)C1=O | CCn1sc(N)c(N)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 159.214 | 43.0778 | 0.0941 | 5 | 2 | 19 | 74.04 |
CS(=O)(=O)CCN(O)C=N | CS(=O)(=O)CCN(O)C=N | true | CCC(C)CCC(C)(C)C | 166.202 | 36.987 | -0.67073 | 4 | 2 | 20 | 81.46 | |
CC1(O)C2NCS(=O)(=O)C12 | CC1(O)C2NCS(=O)(=O)C21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)CNC2CC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CN1CCC2=C1SC=C2O | CN1CCc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)NCC2 | 155.222 | 42.9578 | 1.446 | 3 | 1 | 19 | 23.47 |
NN1CC=CC=CNC1=S | NN1CC=CC=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=CC=CCN1 | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
CN1CC(C=N1)S(N)(=O)=O | CN1CC(S(N)(=O)=O)C=N1 | false | CC1CCC(C(C)(C)C)C1 | C1=NNCC1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
ON1C=CC(Cl)=C1CC=C | C=CCc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.6 | 40.5275 | 2.1073 | 2 | 1 | 18 | 25.16 |
O=CNC1=CNS(=O)(=O)C1 | O=CNC1=CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
NCC(=C)C(=O)NC(N)=S | C=C(CN)C(=O)NC(N)=S | false | CCC(C)C(C)CC(C)C | 159.214 | 43.1225 | -1.1389 | 3 | 3 | 19 | 81.14 | |
CC(=C)C(=N)NC(=S)NO | C=C(C)C(=N)NC(=S)NO | false | CCC(C)CC(C)C(C)C | 159.214 | 43.1966 | 0.39307 | 3 | 4 | 19 | 68.14 | |
CNC1=C(C#C)C(=O)NS1 | C#Cc1c(NC)s[nH]c1=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 154.194 | 42.4214 | 0.4594 | 3 | 2 | 16 | 44.89 |
CS(=O)(=O)N(O)C=CCN | CS(=O)(=O)N(O)C=CCN | true | CCCCC(C)C(C)(C)C | 166.202 | 36.6637 | -0.8904 | 4 | 2 | 20 | 83.63 | |
CCC1C(C)OCS1(=O)=O | CCC1C(C)OCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCOC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
OS(=O)(=O)C1=CNCCC1 | O=S(=O)(O)C1=CNCCC1 | false | CC(C)(C)C1CCCCC1 | C1=CNCCC1 | 163.198 | 36.8683 | 0.099 | 3 | 2 | 19 | 66.4 |
C=CC1=CC2=C(N1)N=CS2 | C=Cc1cc2scnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
O=CC1CN=C2N=CSN12 | O=CC1CN=C2N=CSN21 | false | CCC1CCC2CCCC12 | C1=NC2=NCCN2S1 | 155.182 | 40.076 | -0.0844 | 5 | 0 | 15 | 45.03 |
CC(=C)C1=CC(CO)=NS1 | C=C(C)c1cc(CO)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
CCC1OCC2=NSC=C12 | CCC1OCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 155.222 | 39.935 | 2.1244 | 3 | 0 | 19 | 22.12 |
CN1CC1C1CS(=O)(=O)N1 | CN1CC1C1CS(=O)(=O)N1 | true | CC1CC1C1CC(C)(C)C1 | O=S1(=O)CC(C2CN2)N1 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.18 |
NC=C1C2CN2CS1(=O)=O | NC=C1C2CN2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | C=C1C2CN2CS1(=O)=O | 160.198 | 36.5512 | -1.1434 | 4 | 1 | 18 | 63.17 |
CC1CC(O)C1NC(N)=S | CC1CC(O)C1NC(N)=S | true | CC(C)CC1C(C)CC1C | C1CCC1 | 160.242 | 43.4969 | -0.4111 | 2 | 3 | 22 | 58.28 |
CC(=CC#N)C1=NN=CS1 | CC(=CC#N)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
CN1N2CCN=C2SC1=O | CN1C(=O)SC2=NCCN21 | false | CC1CC2CCCC2C1C | O=C1NN2CCN=C2S1 | 157.198 | 39.758 | 0.3716 | 4 | 0 | 17 | 35.91 |
CNCS(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 165.214 | 39.0723 | -0.9159 | 4 | 2 | 21 | 66.4 | |
CCC(=C)C#CS(C)(=O)=O | C=C(C#CS(C)(=O)=O)CC | false | CCC(C)CCC(C)(C)C | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
N#CC1=CC2=C(S1)C=NO2 | N#Cc1cc2oncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2oncc2s1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
NC(=S)N(OCC=C)C=N | C=CCON(C=N)C(N)=S | false | CCCCC(CC)C(C)C | 159.214 | 43.5571 | 0.25667 | 3 | 2 | 19 | 62.34 | |
CCC(C)CC1=NC=NS1 | CCC(C)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.254 | 43.068 | 2.1267 | 3 | 0 | 22 | 25.78 |
CCCCNCS(N)(=O)=O | CCCCNCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.246 | 40.8849 | -0.3779 | 3 | 2 | 24 | 72.19 | |
CC1CNC(=S)N1CC=C | C=CCN1C(=S)NCC1C | false | CCCC1C(C)CCC1C | S=C1NCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
CC(C)(N)C1=C(N)C=NS1 | CC(C)(N)c1sncc1N | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 157.242 | 43.7398 | 0.9191 | 4 | 2 | 21 | 64.93 |
OC1=CSC(=C1)C#CC#N | N#CC#Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 149.174 | 38.4748 | 1.32878 | 3 | 1 | 13 | 44.02 |
CCC1OC1(C)S(N)(=O)=O | CCC1OC1(C)S(N)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CO1 | 165.214 | 36.6762 | -0.2001 | 3 | 1 | 21 | 72.69 |
ON1C=C(Cl)C(O)=C1C=C | C=Cc1c(O)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.572 | 38.3823 | 1.7274 | 3 | 2 | 16 | 45.39 |
CN=C(N)C(=C)S(C)(=O)=O | C=C(C(N)=NC)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.214 | 41.5302 | -0.4683 | 3 | 1 | 20 | 72.52 | |
CC1=CSC(C2CN2)=C1O | Cc1csc(C2CN2)c1O | false | CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 155.222 | 41.4645 | 1.40642 | 3 | 2 | 19 | 42.17 |
NC(=N)C1=C(Cl)C=C(N)O1 | N=C(N)c1oc(N)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 159.576 | 39.1465 | 0.79927 | 3 | 3 | 16 | 89.03 |
NS(=O)(=O)CC#CC=NO | NS(=O)(=O)CC#CC=NO | true | CCCCCCC(C)(C)C | 162.17 | 36.0287 | -1.2617 | 4 | 2 | 16 | 92.75 | |
CCOS(=O)(=O)C(=C)OC | C=C(OC)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 166.198 | 36.6948 | 0.4703 | 4 | 0 | 20 | 52.6 | |
CC(CN)C(C)S(N)(=O)=O | CC(CN)C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.246 | 40.7876 | -0.7418 | 3 | 2 | 24 | 86.18 | |
NN1C=CC2CCN2C1=S | NN1C=CC2CCN2C1=S | true | CC1CCC2CCC2C1C | S=C1NC=CC2CCN12 | 155.226 | 42.8754 | 0.0486 | 2 | 1 | 19 | 32.5 |
CC=COC1=CSC(=O)N1 | CC=COc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.3817 | 1.3488 | 3 | 1 | 17 | 42.09 |
CC1CC2=C(C)SC(C)=C12 | Cc1sc(C)c2c1CC2C | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 152.262 | 45.912 | 3.02454 | 1 | 0 | 22 | 0 |
NC1=C(CCC=O)C=CS1 | Nc1sccc1CCC=O | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 43.1164 | 1.4618 | 3 | 1 | 19 | 43.09 |
NC(=S)N(NC=O)C1CC1 | NC(=S)N(NC=O)C1CC1 | true | CCCC(C(C)C)C1CC1 | C1CC1 | 159.214 | 40.8461 | -0.6446 | 2 | 2 | 19 | 58.36 |
ON1C(=N)CC2=C1SC=C2 | N=C1Cc2ccsc2N1O | false | CC1CC2CCCC2C1C | N=C1Cc2ccsc2N1 | 154.194 | 40.0152 | 1.47707 | 3 | 2 | 16 | 47.32 |
OC1C2CCOC2S1(=O)=O | O=S1(=O)C(O)C2CCOC21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CCOC21 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CCN1SC(CC)=CC1=N | CCc1cc(=N)n(CC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 156.254 | 43.2157 | 1.61137 | 3 | 1 | 22 | 28.78 |
NCCC#CC1=CN=CS1 | NCCC#Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 42.6634 | 0.8434 | 3 | 1 | 18 | 38.91 |
C1CCN(C1)C1=CSC=C1 | c1cc(N2CCCC2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(N2CCCC2)cs1 | 153.25 | 45.766 | 2.3483 | 2 | 0 | 21 | 3.24 |
C=CCOCC1=CSN=C1 | C=CCOCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
COC1COC2=C1SC=N2 | COC1COc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCO2 | 157.194 | 37.359 | 1.223 | 4 | 0 | 17 | 31.35 |
OC1=C(CC2CN2)SN=C1 | Oc1cnsc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)sn1 | 156.21 | 39.2735 | 0.363 | 4 | 2 | 18 | 55.06 |
CC#CCCC1=NSC=C1 | CC#CCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
CCC(C)C1=CSC(=O)N1 | CCC(C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.238 | 43.6457 | 1.9499 | 2 | 1 | 21 | 32.86 |
CN1CC=CCNNC1=S | CN1CC=CCNNC1=S | true | CC1CCCCCCC1C | S=C1NCC=CCNN1 | 157.242 | 45.5064 | -0.1329 | 2 | 2 | 21 | 27.3 |
NN1C=C(N)C(=O)C(Cl)=C1 | Nc1cn(N)cc(Cl)c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cc[nH]cc1 | 159.576 | 40.2748 | -0.2023 | 4 | 2 | 16 | 74.04 |
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