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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C#CC(=O)C#C | C#CC(=O)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 158.134 | 33.1646 | -0.9626 | 3 | 1 | 12 | 71.44 | |
CC1=NSC(CON=C)=N1 | C=NOCc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 38.984 | 0.97872 | 5 | 0 | 17 | 47.37 |
O=C1SN2C3CC3CC2=N1 | O=c1nc2n(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1nc2n(s1)C1CC1C2 | 154.194 | 37.222 | 0.4219 | 4 | 0 | 16 | 34.89 |
CC#CC1OC2=CSN=C12 | CC#CC1Oc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1OC2 | 151.19 | 38.933 | 1.5999 | 3 | 0 | 15 | 22.12 |
CC1=CC(=NS1)C(=O)C=O | Cc1cc(C(=O)C=O)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.178 | 37.2455 | 0.83312 | 4 | 0 | 15 | 47.03 |
CN(C=N)C1=C(O)N=CS1 | CN(C=N)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 40.9655 | 0.89197 | 4 | 2 | 17 | 60.21 |
NCC1=NSC(CC#C)=N1 | C#CCc1nc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 153.21 | 40.3374 | 0.1725 | 4 | 1 | 17 | 51.8 |
NC1=CC(Cl)=C2CC=NN12 | Nc1cc(Cl)c2n1N=CC2 | false | CC1CC(C)C2CCCC12 | C1=Nn2cccc2C1 | 155.588 | 41.4484 | 1.1137 | 3 | 1 | 16 | 43.31 |
NC1=CSC2=C1N=CNC2 | Nc1csc2c1N=CNC2 | false | CC1CCC2CCCCC12 | C1=Nc2ccsc2CN1 | 153.21 | 43.7231 | 1.0933 | 4 | 2 | 17 | 50.41 |
OCC1=NSC(O)=C1C=C | C=Cc1c(CO)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.194 | 39.7926 | 0.984 | 4 | 2 | 17 | 53.35 |
ClC1=CN2CCC2=C1C=O | O=Cc1c(Cl)cn2c1CC2 | false | CCC1C(C)CC2CCC21 | c1cc2n(c1)CC2 | 155.584 | 38.5335 | 1.5101 | 2 | 0 | 16 | 22 |
CNC(=S)N1C2COCC12 | CNC(=S)N1C2COCC21 | false | CCC(C)C1C2CCCC21 | C1OCC2NC12 | 158.226 | 41.8917 | -0.4263 | 2 | 1 | 20 | 24.27 |
NS(=O)(=O)CC(=O)N1CC1 | NS(=O)(=O)CC(=O)N1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 164.186 | 34.5542 | -1.8829 | 3 | 1 | 18 | 80.24 |
CCC(=C)N1N=CSC1=N | C=C(CC)n1ncsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ncs1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
CCN=C1NCCS1(=O)=O | CCN=C1NCCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1NCCS1(=O)=O | 162.214 | 39.7655 | -0.6197 | 3 | 1 | 20 | 58.53 |
C=CCN1CC=CS1(=O)=O | C=CCN1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
O=S1(=O)NC2C3CC1NC23 | O=S1(=O)NC2C3CC1NC32 | false | CC1(C)CC2C3CC1CC32 | O=S1(=O)NC2C3CC1NC32 | 160.198 | 34.6622 | -1.3942 | 3 | 2 | 18 | 58.2 |
CC1=C(C(N)=O)C(=N)SN1 | Cc1[nH]sc(=N)c1C(N)=O | false | CC(C)C1C(C)CCC1C | N=c1cc[nH]s1 | 157.198 | 37.7793 | -0.03701 | 3 | 3 | 17 | 82.73 |
CN(C)C1=NC(=O)SN1C | CN(C)c1nc(=O)sn1C | false | CC1CC(C)C(C(C)C)C1 | O=c1nc[nH]s1 | 159.214 | 41.682 | -0.0922 | 5 | 0 | 19 | 38.13 |
CC=C(CS(O)(=O)=O)C=C | C=CC(=CC)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 162.21 | 40.3696 | 1.0065 | 2 | 1 | 20 | 54.37 | |
C=CC=CC1=CSC(=O)S1 | C=CC=Cc1csc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1sccs1 | 170.258 | 47.697 | 2.369 | 3 | 0 | 16 | 17.07 |
COC1CNC=CS1(=O)=O | COC1CNC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
CCC(=CO)C1=CSN=C1 | CCC(=CO)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 155.222 | 43.0108 | 2.452 | 3 | 1 | 19 | 33.12 |
CC(=C)C1COS(=O)(=O)C1 | C=C(C)C1COS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 162.21 | 38.0428 | 0.5387 | 3 | 0 | 20 | 43.37 |
NC1=NSC2=C1OCC2=C | C=C1COc2c(N)nsc21 | false | CC1CCC2C(C)CCC12 | C=C1COc2cnsc21 | 154.194 | 41.0554 | 1.1309 | 4 | 1 | 16 | 48.14 |
O=C1OC2=C(CCC=C2)S1 | O=c1oc2c(s1)CCC=C2 | false | CC1CC2CCCCC2C1 | O=c1oc2c(s1)CCC=C2 | 154.19 | 40.21 | 1.6607 | 3 | 0 | 16 | 30.21 |
CC(C=CCN)S(O)(=O)=O | CC(C=CCN)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 165.214 | 39.205 | -0.2224 | 3 | 2 | 21 | 80.39 | |
CC(CN)C1=C(O)SN=C1 | CC(CN)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.2482 | 0.9109 | 4 | 2 | 20 | 59.14 |
CCC1=C2C(=O)OC2=CS1 | CCc1scc2c1C(=O)O2 | false | CCC1CCC2CC(C)C12 | O=C1Oc2cscc21 | 154.19 | 38.6555 | 1.8431 | 3 | 0 | 16 | 26.3 |
CC1CN=CNC(=S)NO1 | CC1CN=CNC(=S)NO1 | true | CC1CCCCC(C)CC1 | S=C1NC=NCCON1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
NC1=C(O)C2=C(N1)C=CS2 | Nc1[nH]c2ccsc2c1O | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC=C(C)S(=O)(=O)C(O)=O | CC=C(C)S(=O)(=O)C(=O)O | false | CCC(C)C(C)(C)C(C)C | 164.182 | 36.3756 | 1.0029 | 3 | 1 | 18 | 71.44 | |
C=C1OC2CC1OS2(=O)=O | C=C1OC2CC1OS2(=O)=O | true | CC1CC2CC1CC2(C)C | C=C1OC2CC1OS2(=O)=O | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 52.6 |
C1NC2=CSN=C2CC=C1 | C1=CCc2nscc2NC1 | false | C1CCC2CCCC2CC1 | C1=CCc2nscc2NC1 | 152.222 | 43.4477 | 1.6673 | 3 | 1 | 18 | 24.92 |
CCNC1=CC(Cl)=C(N)N1 | CCNc1cc(Cl)c(N)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.62 | 44.3788 | 1.6821 | 2 | 3 | 20 | 53.84 |
CCC#CC1=C(O)C=NS1 | CCC#Cc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 40.9478 | 1.6102 | 3 | 1 | 17 | 33.12 |
CCCNS(=O)(=O)CC#C | C#CCS(=O)(=O)NCCC | false | CCCCC(C)(C)CCC | 161.226 | 40.9135 | -0.051 | 2 | 1 | 21 | 46.17 | |
CC1OCOC2=C1SN=C2 | CC1OCOc2cnsc21 | false | CC1CCCC2CCCC12 | c1nsc2c1OCOC2 | 157.194 | 37.109 | 1.5706 | 4 | 0 | 17 | 31.35 |
OCS(=O)(=O)C1=COCC1 | O=S(=O)(CO)C1=COCC1 | false | CCC(C)(C)C1CCCC1 | C1=COCC1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
NCCC=CCS(N)(=O)=O | NCCC=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 164.23 | 40.7856 | -0.8201 | 3 | 2 | 22 | 86.18 | |
CC(NC1=CC=CS1)C#N | CC(C#N)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.222 | 43.0167 | 2.07208 | 3 | 1 | 18 | 35.82 |
CC1=CC2=C(SC=N2)N1N | Cc1cc2ncsc2n1N | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CS(=O)(=O)OC1CC1C#C | C#CC1CC1OS(C)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CC1 | 160.194 | 36.6568 | -0.0157 | 3 | 0 | 18 | 43.37 |
O=S1(=O)C=NC2=C1ON=C2 | O=S1(=O)C=Nc2cnoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2cnoc21 | 158.138 | 31.8408 | 0.1217 | 5 | 0 | 12 | 72.53 |
CNS(=O)(=O)COC1CC1 | CNS(=O)(=O)COC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 165.214 | 36.9535 | -0.3279 | 3 | 1 | 21 | 55.4 |
CC1=C(N)N(C=N)C(=O)S1 | Cc1sc(=O)n(C=N)c1N | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 157.198 | 41.9101 | 0.25559 | 5 | 2 | 17 | 71.87 |
CC1CCNS(=O)(=O)NO1 | CC1CCNS(=O)(=O)NO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NCCCON1 | 166.202 | 35.2222 | -0.8658 | 3 | 2 | 20 | 67.43 |
CC(C)(N)CC1=NSN=C1 | CC(C)(N)Cc1cnsn1 | false | CC(C)(C)CC1CCCC1 | c1cnsn1 | 157.242 | 41.8794 | 0.8179 | 4 | 1 | 21 | 51.8 |
CC1=CSC2=C1NNC2=O | Cc1csc2c(=O)[nH][nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1[nH][nH]c2ccsc12 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
CS(=O)(=O)C(C=O)=CC#C | C#CC=C(C=O)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
C1N=C2SNC=C2C2OC12 | C1=C2C(=NCC3OC23)SN1 | false | C1CC2CCC3CC3C2C1 | C1=C2C(=NCC3OC23)SN1 | 154.194 | 39.7727 | 0.3012 | 4 | 1 | 16 | 36.92 |
CC1CCNN(C1)C(N)=S | CC1CCNN(C(N)=S)C1 | false | CC1CCCC(C(C)C)C1 | C1CCNNC1 | 159.258 | 45.2751 | 0.0764 | 2 | 2 | 23 | 41.29 |
CN(C)C1=NCCS1(=O)=O | CN(C)C1=NCCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=NCC1 | 162.214 | 39.7758 | -0.6676 | 4 | 0 | 20 | 49.74 |
CC1=C(N)C(=O)C(Cl)=CO1 | Cc1occ(Cl)c(=O)c1N | false | CC1CCC(C)C(C)C1C | O=c1ccocc1 | 159.572 | 39.1374 | 1.18382 | 3 | 1 | 16 | 56.23 |
COS(=O)(=O)CCC1CN1 | COS(=O)(=O)CCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 65.31 |
NC1CN2C1C=CS2(=O)=O | NC1CN2C1C=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)C=CC2CCN21 | 160.198 | 36.5292 | -1.145 | 3 | 1 | 18 | 63.4 |
NC1CNC(=S)NCC1=C | C=C1CNC(=S)NCC1N | false | CC1CCC(C)C(C)CC1 | C=C1CCNC(=S)NC1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
CCCNC1=NSC(=O)N1 | CCCNc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 159.214 | 41.5154 | 0.6533 | 4 | 2 | 19 | 57.78 |
CC1=CN=C2SNOC2=N1 | Cc1cnc2c(n1)ONS2 | false | CC1CCC2CCCC2C1 | c1cnc2c(n1)ONS2 | 155.182 | 36.3897 | 0.68912 | 5 | 1 | 15 | 47.04 |
NN1SC=C2C3CC3N=C12 | NN1SC=C2C1=NC1CC21 | false | CC1CCC2C1CC1CC12 | C1=C2C(=NC3CC23)NS1 | 153.21 | 41.0304 | 0.5084 | 4 | 1 | 17 | 41.62 |
CC1=CC(=N)N(O)C=C1Cl | Cc1cc(=N)n(O)cc1Cl | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 158.588 | 37.2182 | 1.16669 | 3 | 2 | 17 | 49.01 |
CC1=C(Cl)C(=N)N=C(N)O1 | Cc1oc(N)nc(=N)c1Cl | false | CC1CC(C)C(C)C(C)C1 | N=c1ccocn1 | 159.576 | 36.5171 | 0.69809 | 4 | 2 | 16 | 75.9 |
CC1C2N1C(=N)NS2(=O)=O | CC1C2N1C(=N)NS2(=O)=O | true | CC1CC(C)(C)C2C(C)C12 | N=C1NS(=O)(=O)C2CN12 | 161.186 | 34.8712 | -1.11563 | 3 | 2 | 17 | 73.03 |
CC1(C#C)C2NC(=S)NC12 | C#CC1(C)C2NC(=S)NC21 | false | CCC1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 152.222 | 43.3854 | -0.1456 | 1 | 2 | 18 | 24.06 |
CC12CNS(=O)(=O)C1CN2 | CC12CNS(=O)(=O)C1CN2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)NCC2NCC21 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
C=CN1CC2CN2NC1=S | C=CN1CC2CN2NC1=S | true | CCC1CC2CC2CC1C | S=C1NCC2CN2N1 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
ClC1=CN2C(=O)NNC2=C1 | O=c1[nH][nH]c2cc(Cl)cn12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH][nH]c2cccn12 | 157.56 | 37.3784 | 0.6091 | 2 | 2 | 14 | 53.06 |
CN1SC=C(NC=O)C1=N | Cn1scc(NC=O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.198 | 38.8314 | 0.13437 | 4 | 2 | 17 | 57.88 |
CC1(CS(C)(=O)=O)CCN1 | CC1(CS(C)(=O)=O)CCN1 | true | CC(C)(C)CC1(C)CCC1 | C1CNC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CC#CCNC1=NSN=C1 | CC#CCNc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 153.21 | 41.8487 | 0.9733 | 4 | 1 | 17 | 37.81 |
CC(C)C#CC1=NSN=N1 | CC(C)C#Cc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 153.21 | 39.42 | 0.9406 | 4 | 0 | 17 | 38.67 |
OC1C(=N)NC2=NSC=C12 | N=C1Nc2nscc2C1O | false | CC1CC2CCCC2C1C | N=C1Cc2csnc2N1 | 155.182 | 38.4232 | 0.57927 | 4 | 3 | 15 | 69 |
NC1=NSN=C1C1CCO1 | Nc1nsnc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1nsnc1C1CCO1 | 157.198 | 37.6314 | 0.5817 | 5 | 1 | 17 | 61.03 |
C=CC1=COC2=NSC=C12 | C=Cc1coc2nscc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2o1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
C=CC12CN1NS(=O)(=O)C2 | C=CC12CN1NS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CN2N1 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
NC1CS(=O)(=O)N(O)C1=C | C=C1C(N)CS(=O)(=O)N1O | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 164.186 | 34.5277 | -1.138 | 4 | 2 | 18 | 83.63 |
CN1C=C(Cl)C(C#C)=C1N | C#Cc1c(Cl)cn(C)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 154.6 | 42.7704 | 1.242 | 2 | 1 | 17 | 30.95 |
NCC1=CC=C(OC=O)S1 | NCc1ccc(OC=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 38.9024 | 0.742 | 4 | 1 | 17 | 52.32 |
CCS(=O)(=O)C(C#N)C#N | CCS(=O)(=O)C(C#N)C#N | true | CCC(CC)C(C)(C)CC | 158.182 | 34.4748 | -0.16314 | 4 | 0 | 16 | 81.72 | |
CC1N(CCC1=O)C(N)=S | CC1C(=O)CCN1C(N)=S | false | CC(C)C1CCC(C)C1C | O=C1CCNC1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.33 |
O=CNC1=CC(=NS1)C#C | C#Cc1cc(NC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.178 | 39.7357 | 0.6927 | 3 | 1 | 14 | 41.99 |
NC(=N)C#CS(=O)(=O)C=O | N=C(N)C#CS(=O)(=O)C=O | false | CCC(C)(C)CCC(C)C | 160.154 | 35.3604 | -1.51173 | 4 | 2 | 14 | 101.08 | |
CC#CC#CC1=CSN=C1 | CC#CC#Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 147.202 | 42.442 | 1.5179 | 2 | 0 | 15 | 12.89 |
CON1SC=C(N)C1=NC | CN=c1c(N)csn1OC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 159.214 | 40.7124 | -0.2793 | 5 | 1 | 19 | 52.54 |
CNC1CCCS(=O)(=O)C1 | CNC1CCCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
O=C1C2NC2C=CS1(=O)=O | O=C1C2NC2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=C1C2NC2C=CS1(=O)=O | 159.166 | 33.7785 | -1.2045 | 4 | 1 | 15 | 73.15 |
ON1SC(=O)C2=C1CCC2 | O=c1sn(O)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1CCC2 | 157.194 | 37.7885 | 0.6358 | 4 | 1 | 17 | 42.23 |
CNC1=C(CC#C)N=CS1 | C#CCc1ncsc1NC | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 44.1977 | 1.3605 | 3 | 1 | 18 | 24.92 |
CC(CN)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(C)CN | false | CCCC(C)(C)C(C)CC | 165.218 | 40.1209 | -1.1314 | 4 | 2 | 21 | 84.55 | |
CCOC1=NSC(CN)=N1 | CCOc1nsc(CN)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 38.9694 | 0.3955 | 5 | 1 | 19 | 61.03 |
CC12CC(O)(CO1)S2(=O)=O | CC12CC(O)(CO1)S2(=O)=O | true | CC12CCC(C)(C1)C2(C)C | O=S1(=O)C2COC1C2 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
O=C1NC2=C(CC=CO2)S1 | O=c1[nH]c2c(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)CC=CO2 | 155.178 | 38.4117 | 0.885 | 3 | 1 | 15 | 42.09 |
CC1=C(N)NC2=C1N=CS2 | Cc1c(N)[nH]c2scnc12 | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
C=C1CONC(=S)NC1=N | C=C1CONC(=S)NC1=N | true | CC1CCCC(C)C(C)C1 | C=C1CONC(=S)NC1=N | 157.198 | 41.6881 | -0.07083 | 3 | 3 | 17 | 57.14 |
O=CN1CCCS(=O)(=O)C1 | O=CN1CCCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.45 |
NCC1(CNC(=S)N1)C=C | C=CC1(CN)CNC(=S)N1 | false | CCC1(CC)CCC(C)C1 | S=C1NCCN1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
OCC1CN(N=C)C(=S)N1 | C=NN1CC(CO)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 159.214 | 42.8625 | -0.847 | 3 | 2 | 19 | 47.86 |
NC(=S)NN=C1COC=C1 | NC(=S)NN=C1C=COC1 | false | CC(C)CCC1CCCC1 | N=C1C=COC1 | 157.198 | 42.4481 | -0.2805 | 3 | 2 | 17 | 59.64 |
CN1C=NCC1S(N)(=O)=O | CN1C=NCC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NCCN1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
O=S1(=O)CC2N=CNCC12 | O=S1(=O)CC2N=CNCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2N=CNCC21 | 160.198 | 37.8575 | -1.2165 | 4 | 1 | 18 | 58.53 |
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