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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CN=C(S1)C1(O)CC=CC1N | Cc1cnc(C2(O)CC=CC2N)s1 | false | CC1CCC(C2(C)CCCC2C)C1 | C1=CCC(c2nccs2)C1 | 196.275 | 52.4802 | 0.92632 | 4 | 2 | 25 | 59.14 |
OCC=CC(C#C)C1=CSC=C1Cl | C#CC(C=CCO)c1cscc1Cl | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 212.701 | 57.1288 | 2.6668 | 2 | 1 | 22 | 20.23 |
CC=C(C#C)C#CS(=O)(=O)N(C)C | C#CC(C#CS(=O)(=O)N(C)C)=CC | false | CCC(CC)CCC(C)(C)C(C)C | 197.259 | 52.9728 | 0.4182 | 2 | 0 | 24 | 37.38 | |
CC(O)(C=C)C1CN=CNC(=S)N1 | C=CC(C)(O)C1CN=CNC(=S)N1 | false | CCC(C)(C)C1CCCCC(C)C1 | S=C1NC=NCCN1 | 199.279 | 56.8372 | -0.202 | 3 | 3 | 26 | 56.65 |
NC1C=CCC11NC1CS(O)(=O)=O | NC1C=CCC12NC2CS(=O)(=O)O | false | CC1CCCC12CC2CC(C)(C)C | C1=CCC2(C1)CN2 | 204.251 | 47.8027 | -1.128 | 4 | 3 | 25 | 102.33 |
NC1=CS(=O)(=O)C2(CCC2N1)C#N | N#CC12CCC1NC(N)=CS2(=O)=O | false | CCC12CCC1CC(C)CC2(C)C | O=S1(=O)C=CNC2CCC21 | 199.235 | 45.6919 | -0.81322 | 5 | 2 | 22 | 95.98 |
CNC(=S)N(C=O)N=C(C)C(C)=O | CNC(=S)N(C=O)N=C(C)C(C)=O | true | CCC(C)C(CC)CC(C)C(C)C | 201.251 | 53.3507 | -0.086 | 4 | 1 | 24 | 61.77 | |
CC1CC(O1)C1NC(C)CS1(=O)=O | CC1CS(=O)(=O)C(C2CC(C)O2)N1 | false | CC1CC(C2CC(C)CC2(C)C)C1 | O=S1(=O)CCNC1C1CCO1 | 205.279 | 49.1245 | -0.1036 | 4 | 1 | 28 | 55.4 |
OC1CC1C=CCCC1=CSC=N1 | OC1CC1C=CCCc1cscn1 | false | CC1CC1CCCCC1CCCC1 | C(=CC1CC1)CCc1cscn1 | 195.287 | 53.6888 | 2.0127 | 3 | 1 | 26 | 33.12 |
CC(O)C(C)(CC#N)C1=NSC=N1 | CC(O)C(C)(CC#N)c1ncsn1 | false | CCCC(C)(C(C)C)C1CCCC1 | c1ncsn1 | 197.263 | 49.1718 | 1.09028 | 5 | 1 | 24 | 69.8 |
CN(C)CCC=NN=C1SNC=C1 | CN(C)CCC=NN=c1cc[nH]s1 | false | CC(C)CCCCCC1CCCC1 | N=c1cc[nH]s1 | 198.295 | 55.8957 | 0.9144 | 4 | 1 | 27 | 43.75 |
CNN1SC2=C(C(N)C=CO2)C1=O | CNn1sc2c(c1=O)C(N)C=CO2 | false | CCC1CC2CCCC(C)C2C1C | O=c1[nH]sc2c1CC=CO2 | 199.235 | 50.5601 | -0.011 | 6 | 2 | 22 | 69.28 |
COC(C#N)C1=C(SC(=O)N1)C#C | C#Cc1sc(=O)[nH]c1C(C#N)OC | false | CCC(CC)C1CC(C)CC1CC | O=c1[nH]ccs1 | 194.215 | 48.2377 | 0.62878 | 4 | 1 | 19 | 65.88 |
CC1=NC2=NC(=N)C(CN2S1)C=O | CC1=NC2=NC(=N)C(C=O)CN2S1 | false | CCC1CC2CC(C)CC2CC1C | N=C1CCN2SC=NC2=N1 | 196.235 | 52.1217 | 0.53057 | 5 | 1 | 21 | 68.88 |
C=NNC1=CC(=O)S(=O)(=O)C(=C)C1 | C=NNC1=CC(=O)S(=O)(=O)C(=C)C1 | true | CCCC1CC(C)C(C)(C)C(C)C1 | C=C1CC=CC(=O)S1(=O)=O | 200.219 | 48.4515 | -0.0657 | 5 | 1 | 21 | 75.6 |
CC1OC=CC2=C1NC(=O)S2(=O)=O | CC1OC=CC2=C1NC(=O)S2(=O)=O | true | CC1CCCC2C1CC(C)C2(C)C | O=C1NC2=C(C=COC2)S1(=O)=O | 201.203 | 44.1645 | 0.2684 | 4 | 1 | 20 | 72.47 |
CC1C2C1S(=O)(=O)C(=CCO)C2=C | C=C1C(=CCO)S(=O)(=O)C2C(C)C12 | false | CCCC1C(C)C2C(C)C2C1(C)C | C=C1C(=C)S(=O)(=O)C2CC12 | 200.259 | 49.6706 | 0.4817 | 3 | 1 | 25 | 54.37 |
CN=CN(C=O)C1=C(C=CS1)C#C | C#Cc1ccsc1N(C=O)C=NC | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 192.243 | 55.213 | 1.3503 | 3 | 0 | 21 | 32.67 |
CC1=CON2SC(=N)N=C2CC1=O | CC1=COn2sc(=N)nc2CC1=O | false | CC1CC2CCC(C)C(C)CC2C1 | N=c1nc2n(s1)OC=CC(=O)C2 | 197.219 | 45.0067 | -0.11833 | 6 | 1 | 20 | 67.97 |
CCC1NCCNC2=C(N)SC=C12 | CCC1NCCNc2c1csc2N | false | CCC1CCCCC2C(C)CCC12 | c1scc2c1CNCCN2 | 197.307 | 58.2558 | 1.7965 | 4 | 3 | 28 | 50.08 |
CNCC(=COC)S(=O)(=O)C#CC | CC#CS(=O)(=O)C(=COC)CNC | false | CCCC(CCC)C(C)(C)CCC | 203.263 | 51.3885 | 0.0892 | 4 | 1 | 26 | 55.4 | |
CC=C(C)C1CCNC(=S)N(O)C1 | CC=C(C)C1CCNC(=S)N(O)C1 | true | CCC(C)C1CCCC(C)C(C)C1 | S=C1NCCCCN1 | 200.307 | 56.6312 | 1.5382 | 2 | 2 | 29 | 35.5 |
CNN1SC(COC)=C(N)C1=NC | CN=c1c(N)c(COC)sn1NC | false | CCCC1CC(CC)C(CC)C1C | N=c1ccs[nH]1 | 202.283 | 54.2061 | -0.018 | 6 | 2 | 27 | 64.57 |
CCC1OCCN(O)C(=S)N2CC12 | CCC1OCCN(O)C(=S)N2CC12 | true | CCC1CCCC(C)C(C)C2CC12 | S=C1NCCOCC2CN12 | 202.279 | 51.6155 | 0.4555 | 3 | 1 | 27 | 35.71 |
CN1SC(=N)N=C1C=C(C=O)C#N | Cn1sc(=N)nc1C=C(C#N)C=O | false | CCC(CC)CC1CC(C)CC1C | N=c1nc[nH]s1 | 194.219 | 46.5937 | 0.06695 | 6 | 1 | 19 | 82.53 |
CN(C)CCC=NN1SC(=O)N=C1 | CN(C)CCC=Nn1cnc(=O)s1 | false | CC(C)CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 200.267 | 53.435 | 0.0904 | 6 | 0 | 25 | 50.49 |
CCCNS(=O)(=O)C(N)=C(C)C=O | CCCNS(=O)(=O)C(N)=C(C)C=O | true | CCCCC(C)(C)C(C)C(C)CC | 206.267 | 50.1649 | -0.2951 | 4 | 2 | 27 | 89.26 | |
O=C1C=C2N=CNC22C1NS2(=O)=O | O=C1C=C2N=CNC23C1NS3(=O)=O | false | CC1CC2CCCC23C1CC3(C)C | O=C1C=C2N=CNC23C1NS3(=O)=O | 199.191 | 43.2922 | -1.9176 | 5 | 2 | 18 | 87.63 |
COC1CC2=NSN=C2C2(C)CC12 | COC1Cc2nsnc2C2(C)CC12 | false | CCC1CC2CCCC2C2(C)CC12 | C1CC2CC2c2nsnc21 | 196.275 | 49.869 | 1.3868 | 4 | 0 | 25 | 35.01 |
CCC12CC(OC(=O)C=C1)S2(=O)=O | CCC12C=CC(=O)OC(C1)S2(=O)=O | false | CCC12CCC(C)CC(C1)C2(C)C | O=C1C=CC2CC(O1)S2(=O)=O | 202.231 | 45.5788 | 0.3928 | 4 | 0 | 23 | 60.44 |
O=C1NNS(=O)(=O)C1CC=CC#N | N#CC=CCC1C(=O)NNS1(=O)=O | false | CCCCCC1C(C)CCC1(C)C | O=C1CS(=O)(=O)NN1 | 201.207 | 43.3562 | -1.21092 | 4 | 2 | 20 | 99.06 |
O=CCOC1=CN=C(S1)C#CC#C | C#CC#Cc1ncc(OCC=O)s1 | false | CCCCC1CCC(CCCC)C1 | c1cscn1 | 191.211 | 49.384 | 0.7055 | 4 | 0 | 18 | 39.19 |
CCC(CC)CN=C1NSC(=O)N1 | CCC(CC)CN=c1[nH]sc(=O)[nH]1 | false | CCC(CC)CCC1CCC(C)C1 | N=c1[nH]sc(=O)[nH]1 | 201.295 | 53.7924 | 1.1014 | 3 | 2 | 28 | 61.01 |
NC1=C2NC3=C(CC=C3)N2C=C1Cl | Nc1c(Cl)cn2c3c([nH]c12)C=CC3 | false | CC1CC2C3CCCC3CC2C1C | C1=Cc2[nH]c3cccn3c2C1 | 193.637 | 53.9081 | 2.0723 | 2 | 2 | 21 | 46.22 |
NC(=S)NC(=C)C1CC(CC#N)O1 | C=C(NC(N)=S)C1CC(CC#N)O1 | false | CCCC1CC(C(C)CC(C)C)C1 | C1COC1 | 197.263 | 52.5691 | 0.40448 | 3 | 2 | 24 | 71.07 |
NC(=O)C1=CC(=O)N(C=C)S1(=O)=O | C=CN1C(=O)C=C(C(N)=O)S1(=O)=O | false | CCC1C(C)CC(C(C)C)C1(C)C | O=C1C=CS(=O)(=O)N1 | 202.191 | 43.2402 | -1.3289 | 4 | 1 | 19 | 97.54 |
CN=C1NCCC1S(=O)(=O)C1CC1 | CN=C1NCCC1S(=O)(=O)C1CC1 | true | CCC1CCCC1C(C)(C)C1CC1 | N=C1NCCC1S(=O)(=O)C1CC1 | 202.279 | 51.7085 | -0.0462 | 3 | 1 | 27 | 58.53 |
NC(=O)NC=CC1=CC=C(S1)C=C | C=Cc1ccc(C=CNC(N)=O)s1 | false | CCC1CCC(CCCC(C)C)C1 | c1ccsc1 | 194.259 | 56.1631 | 2.0301 | 2 | 2 | 23 | 55.12 |
CS(=O)(=O)CC1=C2OCCC2=CC1 | CS(=O)(=O)CC1=C2OCCC2=CC1 | true | CC(C)(C)CC1CCC2CCCC21 | C1=C2CCOC2=CC1 | 200.259 | 50.0058 | 1.0355 | 3 | 0 | 25 | 43.37 |
O=S(=O)(NCC#N)OCC1CCC1 | N#CCNS(=O)(=O)OCC1CCC1 | false | CCCCC(C)(C)CCC1CCC1 | C1CCC1 | 204.251 | 45.8285 | 0.16108 | 4 | 1 | 25 | 79.19 |
C=CC(=C)C1CN2C=CS(=O)(=O)C12 | C=CC(=C)C1CN2C=CS(=O)(=O)C12 | true | CCC(C)C1CC2CCC(C)(C)C21 | O=S1(=O)C=CN2CCC21 | 197.259 | 51.3808 | 0.8861 | 3 | 0 | 24 | 37.38 |
CC1NC(C2COC2)C(=C)S1(=O)=O | C=C1C(C2COC2)NC(C)S1(=O)=O | false | CC1CC(C2CCC2)C(C)C1(C)C | C=C1C(C2COC2)NCS1(=O)=O | 203.263 | 48.7545 | -0.1209 | 4 | 1 | 26 | 55.4 |
NC1C2NN(C(=S)NO)C3(CC3)C12 | NC1C2NN(C(=S)NO)C3(CC3)C12 | true | CCC(C)C1CC2C(C)C2C12CC2 | C1C2NNC3(CC3)C12 | 200.267 | 49.7133 | -1.0714 | 4 | 4 | 25 | 73.55 |
NC1=C2OC(COC2=CS1)=NN=C | C=NN=C1COc2csc(N)c2O1 | false | CCCC1CCC2CCC(C)C2C1 | N=C1COc2cscc2O1 | 197.219 | 51.8384 | 1.1156 | 6 | 1 | 20 | 69.2 |
CN1C(=C)C(CS1(=O)=O)C(=O)C#N | C=C1C(C(=O)C#N)CS(=O)(=O)N1C | false | CCC(C)C1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 200.219 | 44.7998 | -0.51582 | 4 | 0 | 21 | 78.24 |
NC1(COC1)C1CC11CNC(=S)N1 | NC1(C2CC23CNC(=S)N3)COC1 | false | CC1CCC2(C1)CC2C1(C)CCC1 | S=C1NCC2(CC2C2COC2)N1 | 199.279 | 52.3118 | -1.0495 | 3 | 3 | 26 | 59.31 |
NC1=CSC2=C1C(=O)N(CC#N)N2 | N#CCn1[nH]c2scc(N)c2c1=O | false | CCCC1CC2CCC(C)C2C1C | O=c1[nH][nH]c2sccc12 | 194.219 | 50.4611 | 0.49688 | 5 | 2 | 19 | 87.6 |
CCC#CC(C)CN(O)S(N)(=O)=O | CCC#CC(C)CN(O)S(N)(=O)=O | true | CCCCC(C)CC(C)C(C)(C)C | 206.267 | 48.8307 | -0.0694 | 3 | 2 | 27 | 83.63 | |
CC1C2N1C(=N)C(O)(C#C)S2(=O)=O | C#CC1(O)C(=N)N2C(C)C2S1(=O)=O | false | CCC1(C)C(C)C2C(C)C2C1(C)C | N=C1CS(=O)(=O)C2CN12 | 200.219 | 45.5183 | -1.25593 | 4 | 2 | 21 | 81.23 |
NC1=NC2=C(S1)C(C=C2)N(O)C=N | N=CN(O)C1C=Cc2nc(N)sc21 | false | CCC(C)C1CCC2CC(C)CC21 | C1=Cc2ncsc2C1 | 196.235 | 50.7106 | 1.09147 | 5 | 3 | 21 | 86.23 |
N=CNS(=O)(=O)OCCC(=O)C#C | C#CC(=O)CCOS(=O)(=O)NC=N | false | CCCC(C)(C)CCCC(C)CC | 204.207 | 45.2482 | -0.96313 | 5 | 2 | 21 | 96.32 | |
CC(=C)C1=CC(CO1)C1=CSC=C1 | C=C(C)C1=CC(c2ccsc2)CO1 | false | CC(C)C1CCC(C2CCCC2)C1 | C1=CC(c2ccsc2)CO1 | 192.283 | 55.909 | 3.3219 | 2 | 0 | 25 | 9.23 |
NC1=C2SC(CC=O)=NN2C=C1Cl | Nc1c(Cl)cn2nc(CC=O)sc12 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2scnn2c1 | 215.665 | 52.2594 | 1.3728 | 5 | 1 | 19 | 60.39 |
C=CC1=C(OCCON=C)N=CS1 | C=Cc1scnc1OCCON=C | false | CCCCCCC1CCCC1CC | c1cscn1 | 198.247 | 53.201 | 1.7971 | 5 | 0 | 23 | 43.71 |
CN1CC2NC2COC2=CN=C1S2 | CN1CC2NC2COc2cnc1s2 | false | CC1CC2CC2CCC2CCC1C2 | c1nc2sc1OCC1NC1CN2 | 197.263 | 51.5907 | 0.3121 | 5 | 1 | 24 | 47.3 |
CNC1(C(C)C1CC#C)S(N)(=O)=O | C#CCC1C(C)C1(NC)S(N)(=O)=O | false | CCCC1C(C)C1(CC)C(C)(C)C | C1CC1 | 202.279 | 51.0019 | -0.5202 | 3 | 2 | 27 | 72.19 |
CCC1NS(=O)(=O)OCC1NC=N | CCC1NS(=O)(=O)OCC1NC=N | true | CCCC1CCC(C)(C)CC1CC | O=S1(=O)NCCCO1 | 207.255 | 47.7939 | -0.80513 | 4 | 3 | 26 | 91.28 |
OC1(CCOC(=C)C1)S(=O)(=O)C#N | C=C1CC(O)(S(=O)(=O)C#N)CCO1 | false | CCC(C)(C)C1(C)CCCC(C)C1 | C=C1CCCCO1 | 203.219 | 43.8086 | -0.10502 | 5 | 1 | 22 | 87.39 |
CNC1=CN(C(=O)N1)C1=CC=CS1 | CNc1cn(-c2cccs2)c(=O)[nH]1 | false | CCC1CC(C)C(C2CCCC2)C1 | O=c1[nH]ccn1-c1cccs1 | 195.247 | 53.8134 | 1.2688 | 4 | 2 | 22 | 49.82 |
CCS(=O)(=O)CC=CC(N)=CC#N | CCS(=O)(=O)CC=CC(N)=CC#N | true | CCCC(C)CCCC(C)(C)CC | 200.263 | 51.3512 | 0.34348 | 4 | 1 | 25 | 83.95 | |
CN1C=NC=C1C1=CC(CO)=CS1 | Cn1cncc1-c1cc(CO)cs1 | false | CCC1CCC(C2CCCC2C)C1 | c1csc(-c2cnc[nH]2)c1 | 194.259 | 52.4438 | 1.6409 | 4 | 1 | 23 | 38.05 |
CC1=COC(C#C)C(=C)S(=O)(=O)O1 | C#CC1OC=C(C)OS(=O)(=O)C1=C | false | CCC1CCC(C)CC(C)(C)C1C | C=C1COC=COS1(=O)=O | 200.215 | 46.6078 | 0.7398 | 4 | 0 | 21 | 52.6 |
NCCC1=COC2=C(CO1)SC=N2 | NCCC1=COc2ncsc2CO1 | false | CCCC1CCC2CCCC2CC1 | C1=COc2ncsc2CO1 | 198.247 | 49.2854 | 1.2423 | 5 | 1 | 23 | 57.37 |
CC1=C(N)CN2C=C(Cl)C(=O)N=C12 | CC1=C(N)Cn2cc(Cl)c(=O)nc21 | false | CC1CC2CC(C)C(C)C2CC1C | O=c1ccn2c(n1)C=CC2 | 197.625 | 50.2884 | 0.6 | 4 | 1 | 21 | 60.91 |
CC=CS(=O)(=O)N(N)CC(C)(C)C | CC=CS(=O)(=O)N(N)CC(C)(C)C | true | CCCC(C)(C)C(C)CC(C)(C)C | 206.311 | 54.0822 | 1.0716 | 3 | 1 | 31 | 63.4 | |
CC1CC2=C(CN1C)C(=N)N(C)S2 | CC1Cc2sn(C)c(=N)c2CN1C | false | CC1CC2CC(C)C(C)C2CC1C | N=c1[nH]sc2c1CNCC2 | 197.307 | 53.7777 | 0.94247 | 4 | 1 | 28 | 32.02 |
CCC1(CC(=O)CCN1)S(N)(=O)=O | CCC1(S(N)(=O)=O)CC(=O)CCN1 | false | CCC1(C(C)(C)C)CCCC(C)C1 | O=C1CCNCC1 | 206.267 | 48.3729 | -0.6663 | 4 | 2 | 27 | 89.26 |
S=C1NCC(C2CN12)C1=NNCC1 | S=C1NCC(C2=NNCC2)C2CN12 | false | CC1CCC(C2CCCC2)C2CC12 | S=C1NCC(C2=NNCC2)C2CN12 | 196.279 | 54.6394 | -0.4758 | 3 | 2 | 25 | 39.43 |
CC1=C(CC2CC2C=C1)S(O)(=O)=O | CC1=C(S(=O)(=O)O)CC2CC2C=C1 | false | CC1CCC2CC2CC1C(C)(C)C | C1=CCC2CC2C=C1 | 200.259 | 49.6026 | 1.7442 | 2 | 1 | 25 | 54.37 |
COC1=NSN=C1CNC1CC1C | COc1nsnc1CNC1CC1C | false | CCC1CCCC1CCC1CC1C | c1nsnc1CNC1CC1 | 199.279 | 50.8697 | 1.0447 | 5 | 1 | 26 | 47.04 |
CCC(=O)OC1C(N)C2=CSN=C12 | CCC(=O)OC1c2nscc2C1N | false | CCC(C)CC1C(C)C2CCCC21 | c1snc2c1CC2 | 198.247 | 48.1664 | 1.1508 | 5 | 1 | 23 | 65.21 |
CN1C(=O)SC(C(N)C#C)=C1CO | C#CC(N)c1sc(=O)n(C)c1CO | false | CCC(C)C1CC(C)C(C)C1CC | O=c1[nH]ccs1 | 198.247 | 51.2442 | -0.4279 | 5 | 2 | 23 | 68.25 |
C=CS(=O)(=O)CC1C(OC1=O)C#N | C=CS(=O)(=O)CC1C(=O)OC1C#N | false | CCC1CC(C)C1CC(C)(C)CC | O=C1CCO1 | 201.203 | 42.9668 | -0.39012 | 5 | 0 | 20 | 84.23 |
N1C2C=C3OC=CC13C1=C2N=CS1 | C1=CC23NC(C=C2O1)c1ncsc13 | false | C1CC2C3CC4CCCC4(C3)C2C1 | C1=CC23NC(C=C2O1)c1ncsc13 | 190.227 | 47.9767 | 1.4241 | 4 | 1 | 19 | 34.15 |
NC1CC(=C)OCC2C1OS2(=O)=O | C=C1CC(N)C2OS(=O)(=O)C2CO1 | false | CC1CCC2C(CC2(C)C)C(C)C1 | C=C1CCC2OS(=O)(=O)C2CO1 | 205.235 | 45.2652 | -0.6551 | 5 | 1 | 24 | 78.62 |
CC1NC2=C(C)C(Cl)=CN2N2CC12 | Cc1c(Cl)cn2c1NC(C)C1CN12 | false | CC1CC2C(CC(C)C3CC32)C1C | c1cc2n(c1)N1CC1CN2 | 197.669 | 54.1357 | 1.58412 | 3 | 1 | 25 | 19.97 |
CCC12C(CC3CN13)NCS2(=O)=O | CCC12C(CC3CN31)NCS2(=O)=O | false | CCC12C(CCC1(C)C)CC1CC12 | O=S1(=O)CNC2CC3CN3C21 | 202.279 | 48.8435 | -0.4753 | 4 | 1 | 27 | 49.18 |
OC(C=CC#C)C(=O)C1=NSC=C1 | C#CC=CC(O)C(=O)c1ccsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsc1 | 193.227 | 50.4243 | 0.8761 | 4 | 1 | 20 | 50.19 |
CC(C)NC1=CC2=C(N1)SC(C)=N2 | Cc1nc2cc(NC(C)C)[nH]c2s1 | false | CC(C)CC1CC2CC(C)CC2C1 | c1cc2ncsc2[nH]1 | 195.291 | 57.4664 | 2.75312 | 3 | 2 | 26 | 40.71 |
CCOC1=C(SC(=N1)C(C)=C)C=C | C=Cc1sc(C(=C)C)nc1OCC | false | CCCC1CC(C(C)C)CC1CC | c1cscn1 | 195.287 | 58.082 | 3.2179 | 3 | 0 | 26 | 22.12 |
CC(=C)C1=C(O)N(SC1=NN)C=C | C=Cn1sc(=NN)c(C(=C)C)c1O | false | CCC1CC(CC)C(C(C)C)C1C | N=c1cc[nH]s1 | 197.263 | 54.8192 | 1.1632 | 5 | 2 | 24 | 63.54 |
CC1C(=N)NC2(C)CC1(O)S2(=O)=O | CC1C(=N)NC2(C)CC1(O)S2(=O)=O | true | CC1CC2(C)CC(C)(C1C)C2(C)C | N=C1CC2CC(N1)S2(=O)=O | 204.251 | 46.918 | -0.57373 | 4 | 3 | 25 | 90.25 |
CN(C)C1=CSC2=C1NC(=O)NO2 | CN(C)c1csc2c1NC(=O)NO2 | false | CC1CCC2CCC(C(C)C)C2C1 | O=C1NOc2sccc2N1 | 199.235 | 51.4284 | 1.243 | 4 | 2 | 22 | 53.6 |
ClC1=CSC2=C1C=C(N2)C=CC#C | C#CC=Cc1cc2c(Cl)csc2[nH]1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 207.685 | 59.0527 | 3.5292 | 1 | 1 | 19 | 15.79 |
N#CC1(CCC=NO1)C1=CSC=N1 | N#CC1(c2cscn2)CCC=NO1 | false | CCC1(C2CCCC2)CCCCC1 | C1=NOC(c2cscn2)CC1 | 193.231 | 48.216 | 1.65818 | 5 | 0 | 20 | 58.27 |
ClC1=C(NC=N)N(C=O)C(=O)C=C1 | N=CNc1c(Cl)ccc(=O)n1C=O | false | CCCC1C(C)CCC(C)C1CC | O=c1cccc[nH]1 | 199.597 | 50.2669 | 0.55897 | 4 | 2 | 19 | 74.95 |
CC12CC1C=C(C2)C1=NSC(O)=C1 | CC12CC(c3cc(O)sn3)=CC1C2 | false | CC1CCC(C2CC3CC3(C)C2)C1 | C1=C(c2ccsn2)CC2CC12 | 193.271 | 52.5868 | 2.662 | 3 | 1 | 24 | 33.12 |
C1CC2=CON=C2C2=C(O1)SN=N2 | c1onc2c1CCOc1snnc1-2 | false | C1CC2CCCC2C2CCCC2C1 | c1onc2c1CCOc1snnc1-2 | 195.203 | 44.605 | 1.128 | 6 | 0 | 18 | 61.04 |
CCC1(C)C2OS(=O)(=O)C1C(C)=C2 | CCC1(C)C2C=C(C)C1S(=O)(=O)O2 | false | CCC1(C)C2CC(C)C1C(C)(C)C2 | O=S1(=O)OC2C=CC1C2 | 202.275 | 49.7358 | 1.4598 | 3 | 0 | 27 | 43.37 |
C=C1C=CCC2CC1C1=C2SN=N1 | C=C1C=CCC2CC1c1nnsc12 | false | CC1CCCC2CC1C1CCCC21 | C=C1C=CCC2CC1c1nnsc12 | 190.271 | 52.905 | 2.6251 | 3 | 0 | 23 | 25.78 |
OC1(COS1(=O)=O)C1C=CCC1=O | O=C1CC=CC1C1(O)COS1(=O)=O | false | CC1CCCC1C1(C)CCC1(C)C | O=C1CC=CC1C1COS1(=O)=O | 204.203 | 42.0756 | -0.8198 | 5 | 1 | 21 | 80.67 |
CN1SC(=O)C=C1CC(O)CC=O | Cn1sc(=O)cc1CC(O)CC=O | false | CCCC(C)CC1CC(C)CC1C | O=c1cc[nH]s1 | 201.247 | 49.9518 | -0.0608 | 5 | 1 | 24 | 59.3 |
CC12C3NN=CC13CS(=O)(=O)C2=O | CC12C(=O)S(=O)(=O)CC13C=NNC32 | false | CC1C(C)(C)CC23CCCC2C13C | O=C1C2C3NN=CC32CS1(=O)=O | 200.219 | 44.7495 | -1.0947 | 5 | 1 | 21 | 75.6 |
N1C2C=C3OC=CC13C1=C2SN=N1 | C1=CC23NC(C=C2O1)c1snnc13 | false | C1CC2C3CC4CCCC4(C3)C2C1 | C1=CC23NC(C=C2O1)c1snnc13 | 191.215 | 45.7717 | 0.8191 | 5 | 1 | 18 | 47.04 |
CC1=C2SC(=NC2=NO1)C(=O)C=O | Cc1onc2nc(C(=O)C=O)sc12 | false | CCC(C)C1CC2CCC(C)C2C1 | c1nc2nocc2s1 | 196.187 | 44.8125 | 0.97432 | 6 | 0 | 17 | 73.06 |
S=C1NC2=NC=CC2(N1)C1CCC1 | S=C1NC2=NC=CC2(C2CCC2)N1 | false | CC1CC2CCCC2(C2CCC2)C1 | S=C1NC2=NC=CC2(C2CCC2)N1 | 193.275 | 55.5164 | 0.9288 | 2 | 2 | 24 | 36.42 |
CC1=C2C3OCC3C(CO)C2=NS1 | Cc1snc2c1C1OCC1C2CO | false | CCC1C2CCC2C2C(C)CCC12 | c1snc2c1C1OCC1C2 | 197.259 | 48.8608 | 1.22852 | 4 | 1 | 24 | 42.35 |
CN1SN=C(C(C)=CC=O)C1=NO | CC(=CC=O)c1nsn(C)c1=NO | false | CCCC(C)C1CCC(C)C1CC | N=c1cns[nH]1 | 199.235 | 48.1495 | 0.3737 | 6 | 1 | 22 | 67.48 |
CN1CCCN(CCC=NN)C1=S | CN1CCCN(CCC=NN)C1=S | true | CCCCCC1CCCC(C)C1C | S=C1NCCCN1 | 200.311 | 58.7144 | 0.2434 | 3 | 1 | 29 | 44.86 |
NCC1=C(N)C2=C(CC(N)CN2)S1 | NCc1sc2c(c1N)NCC(N)C2 | false | CCC1CC2CC(C)CCC2C1C | c1cc2c(s1)CCCN2 | 198.295 | 56.7919 | 0.0843 | 5 | 4 | 27 | 90.09 |
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