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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=O)C(CN)NC1=S | CN1C(=O)C(CN)NC1=S | true | CCC1CC(C)C(C)C1C | O=C1CNC(=S)N1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 58.36 |
CS(=O)(=O)C(CC#N)C=C | C=CC(CC#N)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 159.21 | 39.0588 | 0.49928 | 3 | 0 | 19 | 57.93 | |
OCC1CC2=C(O1)SC=N2 | OCC1Cc2ncsc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 157.194 | 37.3198 | 0.4389 | 4 | 1 | 17 | 42.35 |
CC1CS(=O)(=O)C1CC=C | C=CCC1C(C)CS1(=O)=O | false | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
OCCN1CC2=NSN=C12 | OCCN1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Nc2nsnc21 | 157.198 | 38.0448 | -0.1496 | 5 | 1 | 17 | 49.25 |
CN(O)C(=S)NN=C(C)C | CC(C)=NNC(=S)N(C)O | false | CC(C)CCC(C)C(C)C | 161.23 | 44.0662 | 0.5777 | 3 | 2 | 21 | 47.86 | |
CCCS(=O)(=O)C(=C)C=O | C=C(C=O)S(=O)(=O)CCC | false | CCCC(C)(C)C(C)CC | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CONC(=S)NC(=C)CN | C=C(CN)NC(=S)NOC | false | CCCC(C)CC(C)CC | 161.23 | 44.0728 | -0.5157 | 3 | 3 | 21 | 59.31 | |
CC1(C)NS(=O)(=O)ON=C1 | CC1(C)C=NOS(=O)(=O)N1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)NCC=NO1 | 164.186 | 35.7115 | -0.3846 | 4 | 1 | 18 | 67.76 |
CC(=N)N1C=C(C)C(Cl)=C1 | CC(=N)n1cc(C)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 156.616 | 42.9777 | 2.29519 | 2 | 1 | 19 | 28.78 |
CN(C)S(=O)(=O)NCC=C | C=CCNS(=O)(=O)N(C)C | false | CCCCC(C)(C)C(C)C | 164.23 | 40.8065 | -0.4316 | 2 | 1 | 22 | 49.41 | |
CC(C)(O)C1=C(N)N=NS1 | CC(C)(O)c1snnc1N | false | CC1CCCC1C(C)(C)C | c1csnn1 | 159.214 | 39.5662 | 0.3477 | 5 | 2 | 19 | 72.03 |
O=S1(=O)C=CC2C(C#N)C12 | N#CC1C2C=CS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2CC21 | 155.178 | 34.4408 | 0.06668 | 3 | 0 | 15 | 57.93 |
ClC1=C2CCN2C=NC1=O | O=c1ncn2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | O=c1cc2n(cn1)CC2 | 156.572 | 37.211 | 0.4528 | 3 | 0 | 15 | 34.89 |
OCCCS(=O)(=O)CC=O | O=CCS(=O)(=O)CCCO | false | CCCCC(C)(C)CCC | 166.198 | 36.4206 | -1.0175 | 4 | 1 | 20 | 71.44 | |
CC1NC(=S)NCC=C1C | CC1=CCNC(=S)NC1C | false | CC1CCCC(C)C(C)C1 | S=C1NCC=CCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CCOC1=C(Cl)C(C)=CS1 | CCOc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.668 | 45.235 | 3.10862 | 2 | 0 | 19 | 9.23 |
CC=CC1=C(Cl)C=NN1N | CC=Cc1c(Cl)cnn1N | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 157.604 | 42.0954 | 1.2834 | 3 | 1 | 18 | 43.84 |
CC1=NSC(=N1)C#CC=C | C=CC#Cc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 150.206 | 41.721 | 1.38402 | 3 | 0 | 16 | 25.78 |
OC1=CSC=C1CNN=C | C=NNCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 42.3725 | 1.1589 | 4 | 2 | 18 | 44.62 |
CCN=C1N(N)SC=C1C | CCN=c1c(C)csn1N | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 157.242 | 43.3004 | 0.49242 | 4 | 1 | 21 | 43.31 |
O=C1SN2NCCNC2=C1 | O=c1cc2n(s1)NCCN2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)NCCN2 | 157.198 | 41.2964 | -0.1212 | 5 | 2 | 17 | 46.06 |
NC(=O)C=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CC(N)=O | false | CCC(C)(C)CCC(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
NC1=CSC(N1)=NCC#N | N#CCN=c1[nH]c(N)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.198 | 39.1251 | 0.08268 | 4 | 2 | 16 | 77.96 |
NC1C2OC3=NSC=C3C12 | NC1C2Oc3nscc3C12 | false | CC1C2CC3CCCC3C12 | c1snc2c1C1CC1O2 | 154.194 | 37.2464 | 0.3286 | 4 | 1 | 16 | 48.14 |
OC1=CC2=C(N1)C(Cl)=CO2 | Oc1cc2occ(Cl)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2occc2[nH]1 | 157.556 | 37.2395 | 2.1199 | 2 | 2 | 14 | 49.16 |
CC1=C(C)N=C(S1)N1CC1 | Cc1nc(N2CC2)sc1C | false | CC1CC(C2CC2)CC1C | c1csc(N2CC2)n1 | 154.238 | 43.801 | 1.57994 | 3 | 0 | 20 | 15.9 |
CCC(=C)S(=O)(=O)C=CC | C=C(CC)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 160.238 | 43.1648 | 1.8585 | 2 | 0 | 22 | 34.14 | |
O=S1(=O)COC1CC1CC1 | O=S1(=O)COC1CC1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)COC1CC1CC1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CNC1=CSC=C1CCO | CNc1cscc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 44.6555 | 1.3246 | 3 | 2 | 21 | 32.26 |
CCC1=CN(NC)C(=N)S1 | CCc1cn(NC)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.8264 | 0.76477 | 4 | 2 | 21 | 40.81 |
CNC1=C(NC(=N)S1)C#N | CNc1sc(=N)[nH]c1C#N | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 154.198 | 38.7861 | 0.46905 | 4 | 3 | 16 | 75.46 |
NC(=O)C(=C)C1=NC=CS1 | C=C(C(N)=O)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 154.194 | 40.3424 | 0.6416 | 3 | 1 | 16 | 55.98 |
CC1=C2OCOC2=C(N)S1 | Cc1sc(N)c2c1OCO2 | false | CC1CC(C)C2CCCC12 | c1scc2c1OCO2 | 157.194 | 39.5914 | 1.36742 | 4 | 1 | 17 | 44.48 |
C=CC1CN1C1=CSN=N1 | C=CC1CN1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1N1CC1 | 153.21 | 41.24 | 0.9127 | 4 | 0 | 17 | 28.79 |
CNCC1=C(C)SC(=O)N1 | CNCc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 42.4404 | 0.46422 | 3 | 2 | 20 | 44.89 |
CCC1=CSC(=C1)C1CC1 | CCc1csc(C2CC2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 152.262 | 45.672 | 3.1879 | 1 | 0 | 22 | 0 |
CC1C(COS1(=O)=O)C#N | CC1C(C#N)COS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCO1 | 161.182 | 33.4368 | -0.12532 | 4 | 0 | 17 | 67.16 |
COC1CCC1S(O)(=O)=O | COC1CCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CCC1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 63.6 |
CCC1=NC=C2SC=CN12 | CCc1ncc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
CN1CC(C2CC2)S1(=O)=O | CN1CC(C2CC2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)NCC1C1CC1 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
CCC1(NCS1(=O)=O)C=O | CCC1(C=O)NCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CNC1 | 163.198 | 36.0085 | -0.7329 | 4 | 1 | 19 | 63.24 |
CNCC(C=O)S(N)(=O)=O | CNCC(C=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 36.8859 | -1.9382 | 4 | 2 | 20 | 89.26 | |
CC#CS(=O)(=O)C(C)C=O | CC#CS(=O)(=O)C(C)C=O | true | CCCC(C)(C)C(C)CC | 160.194 | 37.8958 | -0.0306 | 3 | 0 | 18 | 51.21 | |
CN1C(=S)NOCC=C1C | CC1=CCONC(=S)N1C | false | CC1CCCCC(C)C1C | S=C1NC=CCON1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
CC(C1CN1)S(=O)(=O)C=O | CC(C1CN1)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 163.198 | 36.923 | -1.0483 | 4 | 1 | 19 | 73.15 |
CCCCC1=NC=C(N)S1 | CCCCc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.254 | 45.1384 | 2.0679 | 3 | 1 | 22 | 38.91 |
CC(C)(O)C1=CC(=N)SN1 | CC(C)(O)c1cc(=N)s[nH]1 | false | CC1CCC(C(C)(C)C)C1 | N=c1cc[nH]s1 | 158.226 | 39.7692 | 0.78307 | 3 | 3 | 20 | 59.87 |
C=NOS(=O)(=O)C1CCC1 | C=NOS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
CNC1=NC2=C(CCC2)S1 | CNc1nc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCC2 | 154.238 | 43.6857 | 1.6735 | 3 | 1 | 20 | 24.92 |
CC1=C(N)SC2=C1NC=C2 | Cc1c(N)sc2cc[nH]c12 | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
CN1C2CC2C2=CSC=C12 | CN1c2cscc2C2CC21 | false | CC1C2CCCC2C2CC12 | c1scc2c1NC1CC21 | 151.234 | 43.868 | 2.0538 | 2 | 0 | 19 | 3.24 |
OC=C1COC2=C1SC=C2 | OC=C1COc2ccsc21 | false | CCC1CCC2CCCC12 | C=C1COc2ccsc21 | 154.19 | 40.4198 | 2.0394 | 3 | 1 | 16 | 29.46 |
C=CC1NCC2=NSN=C12 | C=CC1NCc2nsnc21 | false | CCC1CCC2CCCC12 | C1NCc2nsnc21 | 153.21 | 39.6867 | 0.8684 | 4 | 1 | 17 | 37.81 |
CC(=C)OC1COS1(=O)=O | C=C(C)OC1COS1(=O)=O | false | CC(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
C=CC1=CC(=CS1)N1CC1 | C=Cc1cc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)cs1 | 151.234 | 46.623 | 2.2111 | 2 | 0 | 19 | 3.01 |
NN=C1NS(=O)(=O)C2CC12 | NN=C1NS(=O)(=O)C2CC12 | true | CCC1CC(C)(C)C2CC12 | N=C1NS(=O)(=O)C2CC12 | 161.186 | 35.5729 | -1.4199 | 4 | 2 | 17 | 84.55 |
CC1=C2OCC(O)C2=NS1 | Cc1snc2c1OCC2O | false | CC1CCC2C(C)CCC12 | c1snc2c1OCC2 | 157.194 | 37.3058 | 0.87732 | 4 | 1 | 17 | 42.35 |
NC1=C(N)C2=C(O1)C=CS2 | Nc1oc2ccsc2c1N | false | CC1CC2CCCC2C1C | c1cc2sccc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
COC1=C(CN)NSC1=N | COc1c(CN)[nH]sc1=N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 159.214 | 38.9678 | 0.02297 | 4 | 3 | 19 | 74.89 |
N#CCNCC1=CSN=N1 | N#CCNCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.198 | 37.2287 | 0.15128 | 5 | 1 | 16 | 61.6 |
C1NN=C2C=CSN2C=C1 | C1=CN2SC=CC2=NNC1 | false | C1CCC2CCCC2CC1 | C1=CN2SC=CC2=NNC1 | 153.21 | 43.1477 | 0.8943 | 4 | 1 | 17 | 27.63 |
COC(C)C1=CC(Cl)=CS1 | COC(C)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 176.668 | 44.753 | 3.1089 | 2 | 0 | 19 | 9.23 |
CC1CC=CCS(=O)(=O)C1 | CC1CC=CCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CCCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CC1=NSC(O)=C1C1CC1 | Cc1nsc(O)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1nscc1C1CC1 | 155.222 | 40.4908 | 2.03452 | 3 | 1 | 19 | 33.12 |
NC1=C(CCCO)SN=C1 | Nc1cnsc1CCCO | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 41.9332 | 0.6502 | 4 | 2 | 20 | 59.14 |
CNCC(C)C1=NSC=C1 | CNCC(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.4557 | 1.466 | 3 | 1 | 22 | 24.92 |
NC1=C2SC=NN2C=C1Cl | Nc1c(Cl)cn2ncsc12 | false | CC1CC2CCCC2C1C | c1cc2scnn2c1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
CC(NC(=S)NO)C1CN1 | CC(NC(=S)NO)C1CN1 | true | CCC(C)CC(C)C1CC1 | C1CN1 | 161.23 | 41.9086 | -0.8 | 3 | 4 | 21 | 66.23 |
CC(=O)C1=NSC=C1C#C | C#Cc1csnc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
COCC1C(C)NS1(=O)=O | COCC1C(C)NS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 165.214 | 37.1815 | -0.6771 | 3 | 1 | 21 | 55.4 |
CN1N=CC2OS(=O)(=O)C12 | CN1N=CC2OS(=O)(=O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)OC2C=NNC21 | 162.17 | 33.8358 | -1.0277 | 5 | 0 | 16 | 58.97 |
OCC1=CSC(=N1)C1CN1 | OCc1csc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 55.06 |
CNN1C=CC(C)NC1=S | CNN1C=CC(C)NC1=S | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 157.242 | 45.2344 | 0.2131 | 2 | 2 | 21 | 27.3 |
CC1CN2C1=CC(Cl)=C2C | Cc1c(Cl)cc2n1CC2C | false | CC1CC2C(C)CC2C1C | c1cc2n(c1)CC2 | 155.628 | 42.594 | 2.56702 | 1 | 0 | 20 | 4.93 |
COC1=C(CN)C=C(N)S1 | COc1sc(N)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.226 | 43.1748 | 0.7976 | 4 | 2 | 20 | 61.27 |
COC1=CC=C(Cl)C(N)=C1 | COc1ccc(Cl)c(N)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 157.6 | 42.4164 | 1.9308 | 2 | 1 | 18 | 35.25 |
CC1=NSC(O)=C1C1CO1 | Cc1nsc(O)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1nscc1C1CO1 | 157.194 | 37.2088 | 1.22842 | 4 | 1 | 17 | 45.65 |
CC=CC(C)C1=CSN=C1 | CC=CC(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.25 | 45.343 | 2.8227 | 2 | 0 | 21 | 12.89 |
C=CC(=C)C1=CSC(=O)N1 | C=CC(=C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 44.1707 | 1.6356 | 2 | 1 | 17 | 32.86 |
C=CC1=C(SC=C1)N1CC1 | C=Cc1ccsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1csc(N2CC2)c1 | 151.234 | 46.623 | 2.2111 | 2 | 0 | 19 | 3.01 |
CCOC(C)C1=NSC=C1 | CCOC(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.238 | 42.155 | 2.2406 | 3 | 0 | 21 | 22.12 |
NCC(N)C1=CNC(=O)S1 | NCC(N)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 159.214 | 40.9225 | -0.6051 | 4 | 3 | 19 | 84.9 |
NC1=NSC2=C1COC=C2 | Nc1nsc2c1COC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sncc2CO1 | 154.194 | 40.3494 | 1.2262 | 4 | 1 | 16 | 48.14 |
CN1C(C)=NC2=C1SN=C2 | Cc1nc2cnsc2n1C | false | CC1CC2CCCC2C1C | c1nc2cnsc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CC(O)C(O)C1=CC=NS1 | CC(O)C(O)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 159.21 | 38.7546 | 0.5573 | 4 | 2 | 19 | 53.35 |
OC1=CC2=C(S1)C(=C)OC2 | C=C1OCc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1OCc2ccsc21 | 154.19 | 39.8068 | 1.9546 | 3 | 1 | 16 | 29.46 |
C=C1C(=CCS1(=O)=O)C#N | C=C1C(C#N)=CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=CCS1(=O)=O | 155.178 | 36.6228 | 0.37848 | 3 | 0 | 15 | 57.93 |
CNC(=S)N1CC2NC2C1 | CNC(=S)N1CC2NC2C1 | true | CCC(C)C1CC2CC2C1 | C1NCC2NC12 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 37.21 |
CC1=C(C)C(O)=C(S1)C=C | C=Cc1sc(C)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.234 | 45.5488 | 2.71354 | 2 | 1 | 20 | 20.23 |
C1OC11CCC2=NSN=C12 | C1CC2(CO2)c2nsnc21 | false | C1CC2CCC3(CC3)C2C1 | C1CC2(CO2)c2nsnc21 | 154.194 | 35.86 | 0.7098 | 4 | 0 | 16 | 38.31 |
O=C1C=NN2C=CSC2=N1 | O=c1cnn2ccsc2n1 | false | CC1CCC2CCCC2C1 | O=c1cnn2ccsc2n1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CC(N)S(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)C(C)N | false | CCC(C)C(C)(C)C(C)C | 165.218 | 39.8812 | -0.8317 | 4 | 1 | 21 | 75.76 | |
CC1=NC(=CS1)N1CCC1 | Cc1nc(N2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1nc(N2CCC2)cs1 | 154.238 | 43.681 | 1.66162 | 3 | 0 | 20 | 16.13 |
O=S1(=O)ON=C2C=CNC12 | O=S1(=O)ON=C2C=CNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)ON=C2C=CNC21 | 160.154 | 33.5035 | -0.8546 | 5 | 1 | 14 | 67.76 |
CN(C)C1=C(N)C(N)=CS1 | CN(C)c1scc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.242 | 47.4708 | 0.9785 | 4 | 2 | 21 | 55.28 |
CC#CC(=C)C1=NN=CS1 | C=C(C#CC)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
O=CC1=C2CCN=C2SN1 | O=CC1=C2CCN=C2SN1 | true | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 154.194 | 40.7357 | 0.493 | 4 | 1 | 16 | 41.46 |
CC1=NNC(=S)NC1C#N | CC1=NNC(=S)NC1C#N | true | CCC1CC(C)CCC1C | S=C1NCC=NN1 | 154.198 | 41.3794 | -0.26782 | 3 | 2 | 16 | 60.21 |
O=C1CC2CC2CS1(=O)=O | O=C1CC2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=C1CC2CC2CS1(=O)=O | 160.194 | 35.0078 | -0.0324 | 3 | 0 | 18 | 51.21 |
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