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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C(CC=C)SC(=N)N1 | C=CCc1sc(=N)[nH]c1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 155.226 | 42.8378 | 0.86637 | 3 | 3 | 19 | 65.66 |
CN1CC=CCNS1(=O)=O | CN1CC=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCC=CCN1 | 162.214 | 38.6925 | -0.6776 | 2 | 1 | 20 | 49.41 |
CC1NC2=CSC(CO)=C12 | CC1Nc2csc(CO)c21 | false | CCC1CCC2CC(C)C12 | c1scc2c1CN2 | 155.222 | 42.2795 | 1.7269 | 3 | 2 | 19 | 32.26 |
CC(=CS(=O)(=O)CO)C#N | CC(C#N)=CS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 161.182 | 35.3756 | -0.22162 | 4 | 1 | 17 | 78.16 | |
CN1CCS(=O)(=O)NC=N1 | CN1CCS(=O)(=O)NC=N1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNN=CN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
NC1=CSC=C1C=NN=C | C=NN=Cc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 153.21 | 45.8744 | 1.3648 | 4 | 1 | 17 | 50.74 |
CNC(C)(C)CNC(N)=S | CNC(C)(C)CNC(N)=S | true | CCC(C)(C)CCC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
NC(=S)NOC1CCC=C1 | NC(=S)NOC1C=CCC1 | false | CC(C)CCC1CCCC1 | C1=CCCC1 | 158.226 | 43.1681 | 0.4698 | 2 | 2 | 20 | 47.28 |
CN1NCC2CC2NC1=S | CN1NCC2CC2NC1=S | true | CC1CCC2CC2CC1C | S=C1NNCC2CC2N1 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CC1CN=C2SC=CN2O1 | CC1CN=C2SC=CN2O1 | true | CC1CCC2CCCC2C1 | C1=CN2OCCN=C2S1 | 156.21 | 41.419 | 1.1961 | 4 | 0 | 18 | 24.83 |
OC1=C(SC=N1)N1CCC1 | Oc1ncsc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1ncc(N2CCC2)s1 | 156.21 | 40.6088 | 1.0588 | 4 | 1 | 18 | 36.36 |
CC1NS(=O)(=O)C1(N)CO | CC1NS(=O)(=O)C1(N)CO | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CCN(C=N)C(=S)N(C)C | CCN(C=N)C(=S)N(C)C | true | CCC(CC)C(C)C(C)C | 159.258 | 47.4487 | 0.76187 | 2 | 1 | 23 | 30.33 | |
OCS(=O)(=O)C(C=C)C#C | C#CC(C=C)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
ClC1=CC(=NNC1=O)C#C | C#Cc1cc(Cl)c(=O)[nH]n1 | false | CCC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 154.556 | 37.8027 | 0.4046 | 2 | 1 | 13 | 45.75 |
C1CC(=NN1)C1=NSC=C1 | c1cc(C2=NNCC2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2=NNCC2)ns1 | 153.21 | 41.2707 | 0.8405 | 4 | 1 | 17 | 37.28 |
O=S1(=O)NN2CCC2C=C1 | O=S1(=O)C=CC2CCN2N1 | false | CC1(C)CCC2CCC2C1 | O=S1(=O)C=CC2CCN2N1 | 160.198 | 36.3065 | -0.5776 | 3 | 1 | 18 | 49.41 |
CC1(C)CC2=CSN=C2N1 | CC1(C)Cc2csnc2N1 | false | CC1(C)CC2CCCC2C1 | c1snc2c1CCN2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
NCC1=NSC(C=C)=C1O | C=Cc1snc(CN)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 156.21 | 41.7612 | 0.9504 | 4 | 2 | 18 | 59.14 |
C=CNS(=O)(=O)CCC#N | C=CNS(=O)(=O)CCC#N | true | CCCCC(C)(C)CCC | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 | |
CN=C1NC(=S)NC1C#N | CN=C1NC(=S)NC1C#N | true | CCC1CC(C)CC1CC | N=C1CNC(=S)N1 | 154.198 | 41.6294 | -0.61542 | 3 | 2 | 16 | 60.21 |
O=CNC1=C2NCC2=NS1 | O=CNc1snc2c1NC2 | false | CCCC1CCC2CCC12 | c1snc2c1NC2 | 155.182 | 39.1274 | 0.6369 | 4 | 2 | 15 | 54.02 |
CC(C)C1=NSC(O)=C1N | CC(C)c1nsc(O)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 158.226 | 42.2802 | 1.5543 | 4 | 2 | 20 | 59.14 |
CCC1CCS(=O)(=O)CN1 | CCC1CCS(=O)(=O)CN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCNC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
CNC1=C2CNC2=C(N)S1 | CNc1sc(N)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 155.226 | 45.6048 | 1.2975 | 4 | 3 | 19 | 50.08 |
COC(=N)NC1=CSC=C1 | COC(=N)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 42.6774 | 1.74117 | 3 | 2 | 18 | 45.11 |
ClC1=C(NN=C1C#C)C#C | C#Cc1n[nH]c(C#C)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 150.568 | 39.4677 | 1.0257 | 1 | 1 | 13 | 28.68 |
CC(C=NO)C1=CSN=N1 | CC(C=NO)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.198 | 38.6025 | 1.1016 | 5 | 1 | 17 | 58.37 |
CC1=CC2=C(S1)C1OC1C2 | Cc1cc2c(s1)C1OC1C2 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)C1OC1C2 | 152.218 | 40.374 | 2.05252 | 2 | 0 | 18 | 12.53 |
CCC1=NC(=CS1)C#CC | CC#Cc1csc(CC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
C=C1OCCC2=C1C=NS2 | C=C1OCCc2sncc21 | false | CC1CCCC2CCCC12 | C=C1OCCc2sncc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
COC1=NC(=CS1)C(C)O | COc1nc(C(C)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 159.21 | 39.2998 | 1.205 | 4 | 1 | 19 | 42.35 |
CC1(C)NCS(=O)(=O)C1=O | CC1(C)NCS(=O)(=O)C1=O | true | CC1C(C)(C)CCC1(C)C | O=C1CNCS1(=O)=O | 163.198 | 36.0085 | -0.7329 | 4 | 1 | 19 | 63.24 |
CC1=CNC2=C1OC(=O)S2 | Cc1c[nH]c2sc(=O)oc12 | false | CC1CC2CCC(C)C2C1 | O=c1oc2cc[nH]c2s1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
OC1=CN(OC=C)C=C1Cl | C=COn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.572 | 37.8838 | 1.4192 | 3 | 1 | 16 | 34.39 |
CCCN(C)CS(O)(=O)=O | CCCN(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 167.23 | 39.3366 | 0.1735 | 3 | 1 | 23 | 57.61 | |
O1N=CC=C1C1=CSC=C1 | c1cc(-c2ccsc2)on1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccsc2)on1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
NNC1=CC(Cl)=CC(=O)N1 | NNc1cc(Cl)cc(=O)[nH]1 | false | CCC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 159.576 | 39.8828 | 0.3139 | 3 | 3 | 16 | 70.91 |
NC1=C(SC=C1CO)C#N | N#Cc1scc(CO)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.194 | 39.3692 | 0.69428 | 4 | 2 | 16 | 70.04 |
CN1CS(=O)(=O)CC2CC12 | CN1CS(=O)(=O)CC2CC21 | false | CC1CC(C)(C)CC2CC12 | O=S1(=O)CNC2CC2C1 | 161.226 | 38.3118 | -0.3074 | 3 | 0 | 21 | 37.38 |
CN(C)C(=S)NC(=O)C#C | C#CC(=O)NC(=S)N(C)C | false | CCC(C)CC(C)C(C)C | 156.21 | 43.2607 | -0.4177 | 2 | 1 | 18 | 32.34 | |
OCC#CC1=CNC(=N)S1 | N=c1[nH]cc(C#CCO)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.194 | 38.4882 | -0.10053 | 3 | 3 | 16 | 59.87 |
CC1=C(SC(=N1)C#C)C#C | C#Cc1nc(C)c(C#C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 147.202 | 42.721 | 1.41412 | 2 | 0 | 15 | 12.89 |
NC(=S)NC(CO)CC=C | C=CCC(CO)NC(N)=S | false | CCCC(CC)CC(C)C | 160.242 | 45.6089 | -0.2434 | 2 | 3 | 22 | 58.28 | |
NC(=S)N(C=C)C=NC=O | C=CN(C=NC=O)C(N)=S | false | CCCCC(CC)C(C)C | 157.198 | 43.3774 | -0.1398 | 2 | 1 | 17 | 58.69 | |
CC(C)N1SC(=N)NC1=O | CC(C)n1sc(=N)[nH]c1=O | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]c(=O)[nH]s1 | 159.214 | 39.1694 | 0.29827 | 4 | 2 | 19 | 61.64 |
C=COC1=NSC=C1C=O | C=COc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.178 | 38.3265 | 1.4779 | 4 | 0 | 15 | 39.19 |
CC1=CC=C2SC=C(N)N12 | Cc1ccc2scc(N)n12 | false | CC1CCC2CCC(C)C12 | c1cc2sccn2c1 | 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
NC1COC2=C1NSC2=N | N=c1s[nH]c2c1OCC2N | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2c1OCC2 | 157.198 | 36.9478 | -0.05213 | 4 | 3 | 17 | 74.89 |
ClC1=CN2CCC(=C)C2=C1 | C=C1CCn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCn2cccc21 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
ClC1=CN=NC2=CON=C12 | Clc1cnnc2conc12 | false | CC1CCCC2CCCC12 | c1cc2nocc2nn1 | 155.544 | 34.609 | 1.2712 | 4 | 0 | 12 | 51.81 |
CC(C)CC1CNS1(=O)=O | CC(C)CC1CNS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
NC(=S)NC=NC=CCO | NC(=S)NC=NC=CCO | true | CCCCCCCC(C)C | 159.214 | 44.6389 | -0.6461 | 3 | 3 | 19 | 70.64 | |
CNC1=C(NC)C(=O)NS1 | CNc1s[nH]c(=O)c1NC | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 159.214 | 44.0331 | 0.5198 | 4 | 3 | 19 | 56.92 |
CC1=C2NC(=S)NC2CO1 | CC1=C2NC(=S)NC2CO1 | true | CC1CC2CCC(C)C2C1 | S=C1NC2=COCC2N1 | 156.21 | 41.3094 | 0.0944 | 2 | 2 | 18 | 33.29 |
NC1=CN2C=CC(Cl)=C2N1 | Nc1cn2ccc(Cl)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]ccn2c1 | 155.588 | 41.1701 | 1.503 | 2 | 2 | 16 | 46.22 |
S=C1NCC2(CCN12)C#N | N#CC12CCN1C(=S)NC2 | false | CCC12CCC(C)C1CC2 | S=C1NCC2CCN12 | 153.21 | 40.2677 | -0.15742 | 2 | 1 | 17 | 39.06 |
C1CNC2=C(OC1)SC=C2 | c1cc2c(s1)OCCCN2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)OCCCN2 | 155.222 | 42.9207 | 1.9425 | 3 | 1 | 19 | 21.26 |
NCC1=NOC2=C1C=NS2 | NCc1noc2sncc12 | false | CCC1CCC2CCCC12 | c1noc2sncc12 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
NNS(=O)(=O)CCCC=C | C=CCCCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 164.23 | 40.5409 | -0.2543 | 3 | 2 | 22 | 72.19 | |
CC(=CC#C)C1=NC=NS1 | C#CC=C(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
NC(C=C)C(O)S(N)(=O)=O | C=CC(N)C(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.202 | 37.2864 | -1.8934 | 4 | 3 | 20 | 106.41 | |
CC1=NC(C)=C2SC=CN12 | Cc1nc(C)n2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cn2cncc2s1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
CCC1=NC2=C(S1)N=CN2 | CCc1nc2[nH]cnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2[nH]1 | 153.21 | 41.1437 | 1.5818 | 3 | 1 | 17 | 41.57 |
CNC1=CSC(=NO)N1C | CNc1csc(=NO)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 159.214 | 40.1862 | 0.4182 | 5 | 2 | 19 | 49.55 |
CC(C)(N)C1=CC(O)=CS1 | CC(C)(N)c1cc(O)cs1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 157.238 | 43.1972 | 1.6475 | 3 | 2 | 21 | 46.25 |
CC=COC1=C(Cl)C=NS1 | CC=COc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 175.64 | 42.566 | 2.7089 | 3 | 0 | 16 | 22.12 |
OS(=O)(=O)C1CCC1C#C | C#CC1CCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CCC1 | 160.194 | 36.8936 | 0.286 | 2 | 1 | 18 | 54.37 |
O=S1(=O)CN2CC(C2)C=C1 | O=S1(=O)C=CC2CN(C2)C1 | false | CC1(C)CCC2CC(C2)C1 | O=S1(=O)C=CC2CN(C2)C1 | 159.21 | 37.9898 | -0.1822 | 3 | 0 | 19 | 37.38 |
CN1C=CC2CN2NC1=S | CN1C=CC2CN2NC1=S | true | CC1CCC2CC2CC1C | S=C1NC=CC2CN2N1 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
CC1=C2C(O)C(O)C2=NS1 | Cc1snc2c1C(O)C2O | false | CC1CCC2C(C)C(C)C12 | c1snc2c1CC2 | 157.194 | 36.7706 | 0.53192 | 4 | 2 | 17 | 53.35 |
O=CN1CCCCNC1=S | O=CN1CCCCNC1=S | true | CCC1CCCCCC1C | S=C1NCCCCN1 | 158.226 | 42.6047 | 0.1131 | 2 | 1 | 20 | 32.34 |
CCCC1=C(Cl)C(C)=CS1 | CCCc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.696 | 48.061 | 3.66242 | 1 | 0 | 21 | 0 |
CC(NC(=S)N1CC1)C=C | C=CC(C)NC(=S)N1CC1 | false | CCC(C)CC(C)C1CC1 | C1CN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.04 |
CC1(NCS1(=O)=O)C=NO | CC1(C=NO)NCS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CNC1 | 164.186 | 35.606 | -0.8619 | 5 | 2 | 18 | 78.76 |
OCC=COC1=CC=CS1 | OCC=COc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.206 | 41.1728 | 1.6329 | 3 | 1 | 18 | 29.46 |
CC12OC1CC(=O)S2(=O)=O | CC12OC1CC(=O)S2(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=C1CC2OC2S1(=O)=O | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 63.74 |
CCN1SC(=O)C=C1CN | CCn1sc(=O)cc1CN | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 158.226 | 42.1444 | 0.3884 | 4 | 1 | 20 | 48.02 |
C=C1C2CCC1S(=O)(=O)C2 | C=C1C2CCC1S(=O)(=O)C2 | true | CC1C2CCC1C(C)(C)C2 | C=C1C2CCC1S(=O)(=O)C2 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CC#CC1=NC(CN)=CS1 | CC#Cc1nc(CN)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 42.5574 | 0.9732 | 3 | 1 | 18 | 38.91 |
C=CS(=O)(=O)N1CC=CC1 | C=CS(=O)(=O)N1CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
OC(C=C)C1=C(O)C=NS1 | C=CC(O)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 38.9356 | 1.0681 | 4 | 2 | 17 | 53.35 |
CC1NC1C=CNC(N)=S | CC1NC1C=CNC(N)=S | true | CC(C)CCCC1CC1C | C1CN1 | 157.242 | 45.4468 | -0.3064 | 2 | 3 | 21 | 59.99 |
CC1=C(C#N)S(=O)(=O)CC1 | CC1=C(C#N)S(=O)(=O)CC1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 157.194 | 36.7168 | 0.60248 | 3 | 0 | 17 | 57.93 |
CC1=C(Cl)C=C(OC=C)O1 | C=COc1cc(Cl)c(C)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 158.584 | 39.28 | 2.76372 | 2 | 0 | 17 | 22.37 |
OCC=CC1CNC(=S)N1 | OCC=CC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 158.226 | 43.7502 | -0.6188 | 2 | 3 | 20 | 44.29 |
CCC1C=CCCS1(=O)=O | CCC1C=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
OCCN1C2CC2NC1=S | OCCN1C(=S)NC2CC21 | false | CCCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.5 |
CC(O)C(O)C1=CN=CS1 | CC(O)C(O)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 159.21 | 38.7546 | 0.5573 | 4 | 2 | 19 | 53.35 |
O=S1(=O)OCC(=CO1)C#C | C#CC1=COS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)OC=CCO1 | 160.15 | 32.8728 | -0.2049 | 4 | 0 | 14 | 52.6 |
CC1=NC2=C(S1)N=C(N)O2 | Cc1nc2oc(N)nc2s1 | false | CC1CC2CC(C)CC2C1 | c1nc2scnc2o1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
ClC1=CNC(C#N)=C1C=C | C=Cc1c(Cl)c[nH]c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 152.584 | 40.6087 | 2.18278 | 1 | 1 | 15 | 39.58 |
CC1=NN=NC(=O)C(Cl)=C1 | Cc1cc(Cl)c(=O)nnn1 | false | CC1CCCC(C)C(C)C1 | O=c1cccnnn1 | 157.56 | 35.844 | 0.19362 | 4 | 0 | 14 | 55.74 |
COC1C(N)C2=NSN=C12 | COC1c2nsnc2C1N | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 157.198 | 36.5874 | 0.239 | 5 | 1 | 17 | 61.03 |
CNC(=O)C1=CC=C(O)S1 | CNC(=O)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 39.374 | 0.8133 | 3 | 2 | 17 | 49.33 |
S=C1NCCC2=CC=CN12 | S=C1NCCc2cccn21 | false | CC1CCCC2CCCC12 | S=C1NCCc2cccn21 | 152.222 | 44.1347 | 0.7668 | 2 | 1 | 18 | 16.96 |
COCC1=C(N)N=C(C)S1 | COCc1sc(C)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 158.226 | 41.9764 | 1.18012 | 4 | 1 | 20 | 48.14 |
CS(=O)(=O)NN=CC1CO1 | CS(=O)(=O)NN=CC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 164.186 | 36.2115 | -1.0798 | 4 | 1 | 18 | 71.06 |
CNCC(N)C1=CSC=N1 | CNCC(N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.242 | 42.9691 | 0.3623 | 4 | 2 | 21 | 50.94 |
OS(=O)(=O)C=C1OCC=C1 | O=S(=O)(O)C=C1C=CCO1 | false | CC(C)(C)CC1CCCC1 | C=C1C=CCO1 | 162.166 | 34.7236 | 0.302 | 3 | 1 | 16 | 63.6 |
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