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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC=CC1=CNC(=N)S1 | N=c1[nH]cc(C=CCN)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 155.226 | 42.6128 | 0.52757 | 3 | 3 | 19 | 65.66 |
CC1=C2COC=CC2=NS1 | Cc1snc2c1COC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2nscc2CO1 | 153.206 | 40.674 | 1.95242 | 3 | 0 | 17 | 22.12 |
NC1CON(C(N)=S)C1=C | C=C1C(N)CON1C(N)=S | false | CC(C)C1CCC(C)C1C | C=C1CCON1 | 159.214 | 41.6918 | -0.6818 | 3 | 2 | 19 | 64.51 |
NC1COC=C1NC(N)=S | NC(=S)NC1=COCC1N | false | CC(C)CC1CCCC1C | C1=COCC1 | 159.214 | 41.9315 | -0.9815 | 3 | 3 | 19 | 73.3 |
OC1CCCC(=C)S1(=O)=O | C=C1CCCC(O)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CCCCS1(=O)=O | 162.21 | 37.9176 | 0.4172 | 3 | 1 | 20 | 54.37 |
CNC1=C(CCO)N=NS1 | CNc1snnc1CCO | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 40.2455 | 0.1146 | 5 | 2 | 19 | 58.04 |
CC(=O)NC1=NSC=C1C | CC(=O)Nc1nscc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 41.1547 | 1.40992 | 3 | 1 | 18 | 41.99 |
CN(C)C1=NOS(=O)(=O)C1 | CN(C)C1=NOS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=NO1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
ClC1=CNC2=C1C=CC2=O | O=C1C=Cc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2cc[nH]c21 | 153.568 | 39.1672 | 1.8776 | 1 | 1 | 14 | 32.86 |
CNC1=CSC(CCO)=C1 | CNc1csc(CCO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 44.6555 | 1.3246 | 3 | 2 | 21 | 32.26 |
CC1=C(NC=O)C(=N)SN1 | Cc1[nH]sc(=N)c1NC=O | false | CCCC1C(C)CCC1C | N=c1cc[nH]s1 | 157.198 | 38.9481 | 0.43239 | 3 | 3 | 17 | 68.74 |
CC1C(C)N(O)C(=S)N1C | CC1C(C)N(O)C(=S)N1C | true | CC1C(C)C(C)C(C)C1C | S=C1NCCN1 | 160.242 | 42.9105 | 0.6849 | 2 | 1 | 22 | 26.71 |
CC(C)(O)C1=CSC=C1N | CC(C)(O)c1cscc1N | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 157.238 | 43.9762 | 1.5577 | 3 | 2 | 21 | 46.25 |
C=C1CS(=O)(=O)CC(=C)O1 | C=C1CS(=O)(=O)CC(=C)O1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CS(=O)(=O)CC(=C)O1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
C=CC(C#C)C1=NSC=C1 | C#CC(C=C)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 149.218 | 43.885 | 2.0459 | 2 | 0 | 17 | 12.89 |
CCON=C1NC=C(C)S1 | CCON=c1[nH]cc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 40.5957 | 1.23682 | 3 | 1 | 20 | 37.38 |
O=S1(=O)CC2OCOC2C1 | O=S1(=O)CC2OCOC2C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2OCOC2C1 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 52.6 |
COCC1=C(Cl)C(N)=CN1 | COCc1[nH]cc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.9281 | 1.3967 | 2 | 2 | 19 | 51.04 |
NC(=O)CC1=C(Cl)C=CO1 | NC(=O)Cc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 159.572 | 36.6164 | 0.9608 | 2 | 1 | 16 | 56.23 |
NC1CNCC2=CSC=C12 | NC1CNCc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1CCNC2 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 38.05 |
NC1CC1N1SC(=O)C=N1 | NC1CC1n1ncc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1cnn(C2CC2)s1 | 157.198 | 38.0034 | -0.4231 | 5 | 1 | 17 | 60.91 |
CC1=C(SC=C1Cl)C=NO | Cc1c(Cl)csc1C=NO | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.64 | 43.4465 | 2.51802 | 3 | 1 | 16 | 32.59 |
CC1=CC(=CO1)S(O)(=O)=O | Cc1cc(S(=O)(=O)O)co1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 162.166 | 33.2596 | 0.83472 | 3 | 1 | 16 | 67.51 |
NC1=NCS(=O)(=O)C(O)C1 | NC1=NCS(=O)(=O)C(O)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCC=NC1 | 164.186 | 36.033 | -1.562 | 5 | 2 | 18 | 92.75 |
COS(=O)(=O)C1CCCO1 | COS(=O)(=O)C1CCCO1 | true | CCC(C)(C)C1CCCC1 | C1CCOC1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CC(=N)N(O)CS(C)(=O)=O | CC(=N)N(O)CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.202 | 36.737 | -0.32313 | 4 | 2 | 20 | 81.46 | |
O=S1(=O)CC2(COC2)C=C1 | O=S1(=O)C=CC2(COC2)C1 | false | CC1(C)CCC2(CCC2)C1 | O=S1(=O)C=CC2(COC2)C1 | 160.194 | 36.1788 | -0.0549 | 3 | 0 | 18 | 43.37 |
CC1=COC2=C1NC=C2Cl | Cc1coc2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2occc2[nH]1 | 155.584 | 40.3117 | 2.72272 | 1 | 1 | 16 | 28.93 |
CN1C=C(Cl)C=C1CC=C | C=CCc1cc(Cl)cn1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 155.628 | 44.324 | 2.407 | 1 | 0 | 20 | 4.93 |
C=CC1=CNC(=S)NC=N1 | C=CC1=CNC(=S)NC=N1 | true | CCC1CCCC(C)CC1 | S=C1NC=CN=CN1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
OC1(CC#C)CS(=O)(=O)C1 | C#CCC1(O)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 160.194 | 37.0536 | -0.8308 | 3 | 1 | 18 | 54.37 |
CC(C#C)S(=O)(=O)C1CN1 | C#CC(C)S(=O)(=O)C1CN1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 159.21 | 39.0055 | -0.6478 | 3 | 1 | 19 | 56.08 |
CC(C=O)N(C=C)C(N)=S | C=CN(C(N)=S)C(C)C=O | false | CCC(C)C(CC)C(C)C | 158.226 | 44.3474 | 0.2629 | 2 | 1 | 20 | 46.33 | |
NCCCCC1=NSN=C1 | NCCCCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 157.242 | 41.9014 | 0.8195 | 4 | 1 | 21 | 51.8 |
CC1=C(NCC#C)SC=N1 | C#CCNc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 152.222 | 44.1737 | 1.49662 | 3 | 1 | 18 | 24.92 |
CC1OC1C(=C)NC(N)=S | C=C(NC(N)=S)C1OC1C | false | CC(C)CC(C)C1CC1C | C1CO1 | 158.226 | 43.3961 | 0.1206 | 2 | 2 | 20 | 50.58 |
C=C1C2NC2S(=O)(=O)C1=O | C=C1C(=O)S(=O)(=O)C2NC12 | false | CC1C2CC2C(C)(C)C1C | C=C1C(=O)S(=O)(=O)C2NC12 | 159.166 | 33.7785 | -1.2045 | 4 | 1 | 15 | 73.15 |
O=CN1CCC=CNC1=S | O=CN1CCC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCCN1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CN(N)S(=O)(=O)NC1CC1 | CN(N)S(=O)(=O)NC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.43 |
CCC(=CC)C1=NC=CS1 | CC=C(CC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
CC1=C(C)N=C(CC#N)S1 | Cc1nc(CC#N)sc1C | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 152.222 | 40.905 | 1.82602 | 3 | 0 | 18 | 36.68 |
COC(C)C1=CSC=C1C | COC(C)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.25 | 44.48 | 2.76392 | 2 | 0 | 22 | 9.23 |
CN(CCS(C)(=O)=O)C=O | CN(C=O)CCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 165.214 | 38.4048 | -0.8808 | 3 | 0 | 21 | 54.45 | |
S=C1NC2CC(N1)C2C#C | C#CC1C2CC1NC(=S)N2 | false | CCC1C2CC(C)CC1C2 | S=C1NC2CC(C2)N1 | 152.222 | 43.3854 | -0.1456 | 1 | 2 | 18 | 24.06 |
C=CC1=CNC2=C1C=NS2 | C=Cc1c[nH]c2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
CC=CC1=NNC(S1)=NC | CC=Cc1n[nH]c(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 155.226 | 42.6597 | 1.0348 | 3 | 1 | 19 | 41.04 |
CC(CO)C=NNC(N)=S | CC(C=NNC(N)=S)CO | false | CCC(C)CCCC(C)C | 161.23 | 44.6629 | -0.5662 | 3 | 3 | 21 | 70.64 | |
CC1C=C(CS1(=O)=O)C#N | CC1C=C(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
CC1C2CN1C(C)S2(=O)=O | CC1C2CN1C(C)S2(=O)=O | true | CC1C2CC1C(C)(C)C2C | O=S1(=O)CN2CC1C2 | 161.226 | 38.3378 | -0.1665 | 3 | 0 | 21 | 37.38 |
NC1=CSC(=O)N1CC=C | C=CCn1c(N)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 156.21 | 43.1884 | 0.678 | 4 | 1 | 18 | 48.02 |
ClC1=CN2C=NCC2=C1Cl | Clc1cn2c(c1Cl)CN=C2 | false | CC1CC2CCCC2C1C | C1=NCc2cccn21 | 175.018 | 42.046 | 2.1849 | 2 | 0 | 14 | 17.29 |
CCC=CC(=C)S(N)(=O)=O | C=C(C=CCC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 | |
CCNCC1CS(=O)(=O)O1 | CCNCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
CCC1=NC=CNC(=S)N1 | CCC1=NC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CN=CN1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
CC1CC11CS(=O)(=O)NO1 | CC1CC12CS(=O)(=O)NO2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CC2(CC2)ON1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CNC1C=CN(O)S1(=O)=O | CNC1C=CN(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 164.186 | 34.533 | -0.9198 | 4 | 2 | 18 | 69.64 |
CNCC1(C)CS(=O)(=O)C1 | CNCC1(C)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.6875 | -0.3595 | 3 | 1 | 23 | 46.17 |
COCC1=NC=CC=C1Cl | COCc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.6 | 39.96 | 1.8814 | 2 | 0 | 18 | 22.12 |
C=CN1C=C(SC1=O)C=C | C=Cc1cn(C=C)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 153.206 | 45.057 | 1.6533 | 3 | 0 | 17 | 22 |
CN1OC(CNC1=S)C=C | C=CC1CNC(=S)N(C)O1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCON1 | 158.226 | 43.4337 | 0.2925 | 2 | 1 | 20 | 24.5 |
CC(N)C#CC1=CN=NS1 | CC(N)C#Cc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 153.21 | 40.4364 | 0.2368 | 4 | 1 | 17 | 51.8 |
CC(CO)C1CS(=O)(=O)N1 | CC(CO)C1CS(=O)(=O)N1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 165.214 | 36.9603 | -1.0836 | 3 | 2 | 21 | 66.4 |
CC1=C(N)SC2=C1N=NO2 | Cc1c(N)sc2onnc12 | false | CC1CC2CCCC2C1C | c1cc2nnoc2s1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
CC1=C(CC2CO2)SN=C1 | Cc1cnsc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)sn1 | 155.222 | 40.295 | 1.39282 | 3 | 0 | 19 | 25.42 |
NC1COS(=O)(=O)C1C#C | C#CC1C(N)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 161.182 | 35.4682 | -1.3245 | 4 | 1 | 17 | 69.39 |
CC(N)(CNC(N)=S)C=C | C=CC(C)(N)CNC(N)=S | false | CCC(C)(C)CCC(C)C | 159.258 | 47.5775 | -0.277 | 2 | 3 | 23 | 64.07 | |
O=S1(=O)C2CC1C1CC1O2 | O=S1(=O)C2CC1C1CC1O2 | true | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CC1C1CC1O2 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 43.37 |
C=C(C#C)C1=NC(=O)SN1 | C#CC(=C)c1nc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 152.178 | 40.6017 | 0.4778 | 3 | 1 | 14 | 45.75 |
CN(C)NS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)NN(C)C | false | CC(C)CC(C)(C)C(C)C | 164.23 | 40.5565 | -0.084 | 3 | 1 | 22 | 49.41 | |
CNC(=C)C1=CNSC1=O | C=C(NC)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 156.21 | 43.0334 | 0.6265 | 3 | 2 | 18 | 44.89 |
CC1=C2C(Cl)=CSC2=CN1 | Cc1[nH]cc2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]cc2s1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
C#CCC1=CC=C(S1)C#C | C#CCc1ccc(C#C)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 146.214 | 44.791 | 1.9051 | 1 | 0 | 16 | 0 |
CONC(=S)N(C)N1CC1 | CONC(=S)N(C)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 161.23 | 42.0787 | -0.4153 | 3 | 1 | 21 | 27.51 |
COC1OC=CCS1(=O)=O | COC1OC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=COC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CC1=NS(=O)(=O)N=C1C#C | C#CC1=NS(=O)(=O)N=C1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)N=CC=N1 | 156.166 | 38.2968 | -0.2201 | 2 | 0 | 14 | 58.86 |
CC(NS(=O)(=O)NO)C#C | C#CC(C)NS(=O)(=O)NO | false | CCC(C)CC(C)(C)CC | 164.186 | 35.2727 | -1.1787 | 3 | 3 | 18 | 78.43 | |
CC1=C(C=C)C(Cl)=C(N)N1 | C=Cc1c(C)[nH]c(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.616 | 45.0431 | 2.20172 | 1 | 2 | 19 | 41.81 |
CN(N=C(C)C#C)C(N)=S | C#CC(C)=NN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 155.226 | 46.4904 | 0.1709 | 2 | 1 | 19 | 41.62 | |
CNC(=N)OC1=CC=CS1 | CNC(=N)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 41.7334 | 1.28107 | 3 | 2 | 18 | 45.11 |
CN(C)C1=C(C)C=C(C)S1 | Cc1cc(C)c(N(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.266 | 48.12 | 2.43094 | 2 | 0 | 23 | 3.24 |
CC(CCO)N(C)C(N)=S | CC(CCO)N(C)C(N)=S | true | CCCC(C)C(C)C(C)C | 162.258 | 45.7132 | -0.0673 | 2 | 2 | 24 | 49.49 | |
CN=CNOCS(C)(=O)=O | CN=CNOCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
O=C1CCC2=NSC=C2N1 | O=C1CCc2nscc2N1 | false | CC1CCC2CCCC2C1 | O=C1CCc2nscc2N1 | 154.194 | 39.0647 | 1.0278 | 3 | 1 | 16 | 41.99 |
N=CC1=CNC2=CSC=C12 | N=Cc1c[nH]c2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 150.206 | 44.0614 | 2.22707 | 2 | 2 | 16 | 39.64 |
CS(=O)(=O)C=C(C#N)C#N | CS(=O)(=O)C=C(C#N)C#N | true | CCC(CC)CC(C)(C)C | 156.166 | 34.1528 | -0.03794 | 4 | 0 | 14 | 81.72 | |
NCC1=C(CN)SC(=O)N1 | NCc1[nH]c(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.214 | 40.7225 | -0.6462 | 4 | 3 | 19 | 84.9 |
CCN(CC)C(=S)NC=N | CCN(CC)C(=S)NC=N | true | CCCC(C)C(CC)CC | 159.258 | 47.4384 | 0.80977 | 2 | 2 | 23 | 39.12 | |
CCNC1=CC(C=O)=CS1 | CCNc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 43.8702 | 1.9924 | 3 | 1 | 19 | 29.1 |
C=CC1CNC(=S)NC1=N | C=CC1CNC(=S)NC1=N | true | CCC1CCC(C)CC1C | N=C1CCNC(=S)N1 | 155.226 | 45.1501 | 0.24357 | 2 | 3 | 19 | 47.91 |
CNC1=CC(C=C)=C(O)S1 | C=Cc1cc(NC)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.222 | 45.6215 | 2.1384 | 3 | 2 | 19 | 32.26 |
C=CN(C=O)C1=NSN=C1 | C=CN(C=O)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 155.182 | 38.649 | 0.6444 | 4 | 0 | 15 | 46.09 |
CC(N)C1=NC=C(CO)S1 | CC(N)c1ncc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
[O-][N+](=O)C1=CSC(C=C)=C1 | C=Cc1cc([N+](=O)[O-])cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.178 | 41.0644 | 2.2993 | 3 | 0 | 15 | 43.14 |
CC1CC2=NSC(O)=C2O1 | CC1Cc2nsc(O)c2O1 | false | CC1CC2CCC(C)C2C1 | c1snc2c1OCC2 | 157.194 | 37.5728 | 1.1721 | 4 | 1 | 17 | 42.35 |
CC1NC(=S)NC(C)C=C1 | CC1C=CC(C)NC(=S)N1 | false | CC1CCC(C)CC(C)C1 | S=C1NCC=CCN1 | 156.254 | 46.9334 | 0.7973 | 1 | 2 | 22 | 24.06 |
NC1CCCC2=C1N=CS2 | NC1CCCc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCCC2 | 154.238 | 41.9804 | 1.4792 | 3 | 1 | 20 | 38.91 |
CCC1=CC(=NS1)[N+]([O-])=O | CCc1cc([N+](=O)[O-])ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.182 | 38.1464 | 1.6137 | 4 | 0 | 16 | 56.03 |
CC1=C(Cl)C=NC=CC1=O | Cc1c(Cl)cnccc1=O | false | CC1CCCCC(C)C1C | O=c1cccncc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
CC1=COC(CC=O)=C1Cl | Cc1coc(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.584 | 38.223 | 1.98282 | 2 | 0 | 17 | 30.21 |
C=NN=COC1=CC=NS1 | C=NN=COc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.182 | 40.783 | 1.1658 | 5 | 0 | 15 | 46.84 |
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