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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CN=C1NOCS(=O)(=O)C1C#N | C=CN=C1NOCS(=O)(=O)C1C#N | true | CCCC1CCCC(C)(C)C1CC | N=C1CS(=O)(=O)CON1 | 201.207 | 45.0405 | -0.67232 | 5 | 1 | 20 | 91.55 |
CCC(=O)OC1=C(Cl)C(C)=C(C)O1 | CCC(=O)Oc1oc(C)c(C)c1Cl | false | CCC(C)CC1CC(C)C(C)C1C | c1ccoc1 | 202.637 | 49.118 | 2.86524 | 3 | 0 | 24 | 39.44 |
O=C1CC(COC2=C1SC=N2)C#N | N#CC1COc2ncsc2C(=O)C1 | false | CCC1CCC2CCCC2C(C)C1 | O=C1CCCOc2ncsc21 | 194.215 | 45.6595 | 1.24808 | 5 | 0 | 19 | 62.98 |
CN1C(CC(O)S1(=O)=O)(C#C)C#N | C#CC1(C#N)CC(O)S(=O)(=O)N1C | false | CCC1(CC)CC(C)C(C)(C)C1C | O=S1(=O)CCCN1 | 200.219 | 44.4836 | -1.13432 | 4 | 1 | 21 | 81.4 |
CN1C=NS(=O)(=O)C(N)C2C(N)C12 | CN1C=NS(=O)(=O)C(N)C2C(N)C21 | false | CC1CCC(C)(C)C(C)C2C(C)C12 | O=S1(=O)CC2CC2NC=N1 | 204.255 | 48.4036 | -2.0996 | 5 | 2 | 25 | 101.78 |
CC12OC1C(=O)CS(=O)(=O)NC=C2 | CC12C=CNS(=O)(=O)CC(=O)C1O2 | false | CC1CC(C)(C)CCCC2(C)CC12 | O=C1CS(=O)(=O)NC=CC2OC12 | 203.219 | 44.3475 | -0.8403 | 4 | 1 | 22 | 75.77 |
C=CCNCC1=NOCS(=O)(=O)C1 | C=CCNCC1=NOCS(=O)(=O)C1 | true | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)CC=NOC1 | 204.251 | 50.2405 | -0.4795 | 5 | 1 | 25 | 67.76 |
CN(C1CNC1=O)C1=C(C)SC=N1 | Cc1scnc1N(C)C1CNC1=O | false | CC1CCCC1C(C)C1CCC1C | O=C1NCC1Nc1cscn1 | 197.263 | 52.0517 | 0.38612 | 4 | 1 | 24 | 45.23 |
COC(=C)C#CC(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)C#CC(=C)OC | false | CCC(C)CCC(C)C(C)(C)CC | 198.243 | 51.1398 | 0.5439 | 3 | 0 | 23 | 43.37 | |
O=C1NC2(CC2)C(O1)C1=NN=CS1 | O=C1NC2(CC2)C(c2nncs2)O1 | false | CC1CC(C2CCCC2)C2(CC2)C1 | O=C1NC2(CC2)C(c2nncs2)O1 | 197.219 | 44.2317 | 0.8516 | 5 | 1 | 20 | 64.11 |
CC(CO)C=CC1=CC(O)=C(N)S1 | CC(C=Cc1cc(O)c(N)s1)CO | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccsc1 | 199.275 | 55.68 | 1.6775 | 4 | 3 | 26 | 66.48 |
CCC1C2CC1(C)C(C)S(=O)(=O)N2 | CCC1C2CC1(C)C(C)S(=O)(=O)N2 | true | CCC1C2CC(C)(C)C(C)C1(C)C2 | O=S1(=O)CC2CC(C2)N1 | 203.307 | 51.8105 | 1.1127 | 2 | 1 | 30 | 46.17 |
OCC1=C(NC(=O)S1)C#CC1CN1 | O=c1[nH]c(C#CC2CN2)c(CO)s1 | false | CCC1CC(C)CC1CCC1CC1 | O=c1[nH]c(C#CC2CN2)cs1 | 196.231 | 49.5312 | -0.748 | 4 | 3 | 21 | 75.03 |
OCC1(O)CN(C1)C1=CSC(O)=C1 | OCC1(O)CN(c2csc(O)c2)C1 | false | CCC1(C)CC(C2CCC(C)C2)C1 | c1cc(N2CCC2)cs1 | 201.247 | 50.2324 | -0.0029 | 5 | 3 | 24 | 63.93 |
NC=NCC12COC(C1O)S2(=O)=O | NC=NCC12COC(C1O)S2(=O)=O | true | CCCCC12CCC(C1C)C2(C)C | O=S1(=O)C2COC1C2 | 206.223 | 44.944 | -2.1422 | 5 | 2 | 23 | 101.98 |
NS(=O)(=O)COC(CCCO)C=C | C=CC(CCCO)OCS(N)(=O)=O | false | CCCCC(CC)CCC(C)(C)C | 209.267 | 49.364 | -0.4239 | 4 | 2 | 28 | 89.62 | |
CNC1=C2OC=C(N)N2C(S1)=NC | CN=c1sc(NC)c2occ(N)n12 | false | CCC1CC(CC)C2C(C)CCC12 | N=c1scc2occn12 | 198.251 | 52.9861 | 0.7482 | 6 | 2 | 23 | 67.96 |
OC1C2(CC=CC2S1(=O)=O)ON=C | C=NOC12CC=CC1S(=O)(=O)C2O | false | CCCC12CCCC1C(C)(C)C2C | O=S1(=O)CC2CC=CC21 | 203.219 | 45.8366 | -0.5673 | 5 | 1 | 22 | 75.96 |
CC#CC1=CSC(C#CC#C)=C1O | C#CC#Cc1scc(C#CC)c1O | false | CCCCC1CCC(CCC)C1C | c1ccsc1 | 186.235 | 54.2468 | 1.8098 | 2 | 1 | 19 | 20.23 |
CCC(NC(=S)N(O)CC#N)=CC | CC=C(CC)NC(=S)N(O)CC#N | false | CCCC(C)C(C)CC(CC)CC | 199.279 | 53.8872 | 1.38948 | 3 | 2 | 26 | 59.29 | |
CC(O)CC#CCCNNC(N)=S | CC(O)CC#CCCNNC(N)=S | true | CC(C)CCCCCCCC(C)C | 201.295 | 56.6146 | -0.5114 | 3 | 4 | 28 | 70.31 | |
CC(C)=C1CCC(C=C1)S(C)(=O)=O | CC(C)=C1C=CC(S(C)(=O)=O)CC1 | false | CC(C)C1CCC(C(C)(C)C)CC1 | C=C1C=CCCC1 | 200.303 | 55.3798 | 2.086 | 2 | 0 | 29 | 34.14 |
CC1CC(CCN)(N1C)S(O)(=O)=O | CC1CC(CCN)(S(=O)(=O)O)N1C | false | CCCC1(C(C)(C)C)CC(C)C1C | C1CNC1 | 208.283 | 49.793 | -0.3567 | 4 | 2 | 29 | 83.63 |
CC(C)C1(C)CNS(=O)(=O)CCN1 | CC(C)C1(C)CNS(=O)(=O)CCN1 | true | CC(C)C1(C)CCCC(C)(C)CC1 | O=S1(=O)CCNCCN1 | 206.311 | 53.0352 | -0.0763 | 3 | 2 | 31 | 58.2 |
CC1=NC(=C)C2=NC(=CS2)C=NN1 | C=c1nc(C)[nH]ncc2csc1n2 | false | CC1CCCC2CCC(C2)C(C)C1 | C=c1nc[nH]ncc2csc1n2 | 192.247 | 52.6657 | 0.97642 | 4 | 1 | 21 | 54.46 |
CC(C)C1=CSC(=N1)N(C)C(N)=S | CC(C)c1csc(N(C)C(N)=S)n1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cscn1 | 215.347 | 61.3914 | 1.9463 | 3 | 1 | 26 | 42.15 |
OCCCNC1=C(CO)SC=C1O | OCCCNc1c(O)csc1CO | false | CCCCCC1C(C)CCC1CC | c1ccsc1 | 203.263 | 52.0991 | 0.7403 | 5 | 4 | 26 | 72.72 |
NC1=CSC2=C1NC(=O)C2(N)C#C | C#CC1(N)C(=O)Nc2c(N)csc21 | false | CCC1(C)C(C)CC2C(C)CCC21 | O=C1Cc2sccc2N1 | 193.231 | 52.0595 | 0.0696 | 4 | 3 | 20 | 81.14 |
CCC1CC(CN)CN(O)C(=S)N1 | CCC1CC(CN)CN(O)C(=S)N1 | true | CCC1CC(CC)CC(C)C(C)C1 | S=C1NCCCCN1 | 203.311 | 55.4666 | 0.3093 | 3 | 3 | 30 | 61.52 |
NS(=O)(=O)C(=N)C1=CNOC1C=O | N=C(C1=CNOC1C=O)S(N)(=O)=O | false | CCC1CCCC1C(C)C(C)(C)C | C1=CNOC1 | 205.195 | 42.9896 | -1.76163 | 6 | 3 | 20 | 122.34 |
CCC1C2C(CC2=O)N(O)S1(=O)=O | CCC1C2C(=O)CC2N(O)S1(=O)=O | false | CCC1C2C(C)CC2C(C)C1(C)C | O=C1CC2NS(=O)(=O)CC12 | 205.235 | 43.5263 | -0.2428 | 4 | 1 | 24 | 74.68 |
CC(O)C1=C(N)C(Cl)=C2N=CSN12 | CC(O)c1c(N)c(Cl)c2ncsn12 | false | CC(C)C1C(C)C(C)C2CCCC21 | c1cc2ncsn2c1 | 217.681 | 53.1252 | 1.6847 | 5 | 2 | 21 | 63.55 |
CC=CC=CC=CN(N=C)C(N)=S | C=NN(C=CC=CC=CC)C(N)=S | false | CCCCCCCC(CC)C(C)C | 195.291 | 61.2674 | 1.7936 | 2 | 1 | 26 | 41.62 | |
CNN=CN1CCN(C2CC2)C1=S | CNN=CN1CCN(C2CC2)C1=S | true | CCCCC1CCC(C2CC2)C1C | S=C1NCCN1C1CC1 | 198.295 | 56.5837 | 0.214 | 3 | 1 | 27 | 30.87 |
CC=C(C)N1SC=C(C(C)=O)C1=N | CC=C(C)n1scc(C(C)=O)c1=N | false | CCC(C)C1CCC(C(C)C)C1C | N=c1ccs[nH]1 | 196.275 | 53.7892 | 2.11237 | 4 | 1 | 25 | 45.85 |
CNC(C)S(=O)(=O)CCCC=CC | CC=CCCCS(=O)(=O)C(C)NC | false | CCCCCCC(C)(C)C(C)CC | 205.323 | 56.3565 | 1.3229 | 3 | 1 | 32 | 46.17 | |
CC1=C2C(SN3C4CC4N=C23)=CO1 | Cc1occ2c1C1=NC3CC3N1S2 | false | CC1CCC2CC3C4CC4CC3C12 | c1occ2c1SN1C2=NC2CC21 | 192.243 | 49.871 | 1.81182 | 4 | 0 | 21 | 28.74 |
COC=C1OS(=O)(=O)C(C=C1)C#C | C#CC1C=CC(=COC)OS1(=O)=O | false | CCCC1CCC(CC)C(C)(C)C1 | C=C1C=CCS(=O)(=O)O1 | 200.215 | 46.8578 | 0.3922 | 4 | 0 | 21 | 52.6 |
NS(=O)(=O)C12CC3(OC=C1O3)C=C2 | NS(=O)(=O)C12C=CC3(C1)OC=C2O3 | false | CC(C)(C)C12CCC3(CCC1C3)C2 | C1=CC23CC1C(=CO2)O3 | 201.203 | 42.5792 | -0.4283 | 4 | 1 | 20 | 78.62 |
CC(C)C1NS(=O)(=O)C1NC(C)=O | CC(=O)NC1C(C(C)C)NS1(=O)=O | false | CC(C)CC1C(C(C)C)CC1(C)C | O=S1(=O)CCN1 | 206.267 | 48.2862 | -0.5938 | 3 | 2 | 27 | 75.27 |
O=CC1(CCC1=O)N1SC(=O)C=C1 | O=CC1(n2ccc(=O)s2)CCC1=O | false | CCC1(C2CCC(C)C2)CCC1C | O=C1CCC1n1ccc(=O)s1 | 197.215 | 46.858 | 0.1669 | 5 | 0 | 20 | 56.14 |
OC1=CN(CC2=CC=CS2)C(=O)N1 | O=c1[nH]c(O)cn1Cc1cccs1 | false | CC1CC(C)C(CC2CCCC2)C1 | O=c1[nH]ccn1Cc1cccs1 | 196.231 | 50.1385 | 0.9918 | 4 | 2 | 21 | 58.02 |
CC1CNN(C(=S)NO)C11CC1O | CC1CNN(C(=S)NO)C12CC2O | false | CCC(C)C1CCC(C)C12CC2C | C1CC2(CC2)NN1 | 203.267 | 49.8807 | -0.7902 | 4 | 4 | 26 | 67.76 |
CC(OC1=CSC(N1)=NN)=CC#C | C#CC=C(C)Oc1csc(=NN)[nH]1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1[nH]ccs1 | 195.247 | 51.6381 | 0.7664 | 4 | 2 | 22 | 63.4 |
CN=C(C)N1C(CO)CONC1=S | CN=C(C)N1C(=S)NOCC1CO | false | CCC(C)C1C(C)CCCC1CC | S=C1NCCON1 | 203.267 | 53.4315 | -0.4828 | 4 | 2 | 26 | 57.09 |
NC1=C(Cl)C(Cl)=C(O)N1OC1CC1 | Nc1c(Cl)c(Cl)c(O)n1OC1CC1 | false | CC1C(C)C(C)C(CC2CC2)C1C | c1ccn(OC2CC2)c1 | 223.059 | 50.1312 | 1.6737 | 4 | 2 | 21 | 60.41 |
COS(=O)(=O)C1=NN(C)CCC1O | COS(=O)(=O)C1=NN(C)CCC1O | true | CCC(C)(C)C1CC(C)CCC1C | C1=NNCCC1 | 208.239 | 46.6176 | -1.0275 | 6 | 1 | 25 | 79.2 |
COC1(COCC1C#N)S(C)(=O)=O | COC1(S(C)(=O)=O)COCC1C#N | false | CCC1CCCC1(CC)C(C)(C)C | C1CCOC1 | 205.235 | 44.5058 | -0.45632 | 5 | 0 | 24 | 76.39 |
CC1(O)CC1N1OC=C(Cl)C1=NO | CC1(O)CC1n1occ(Cl)c1=NO | false | CCC1C(C)CCC1C1CC1(C)C | N=c1ccon1C1CC1 | 204.613 | 43.3353 | 0.7202 | 5 | 2 | 22 | 70.89 |
COC1=CC(Cl)=C(O)C2=CN=NN12 | COc1cc(Cl)c(O)c2cnnn12 | false | CCC1CC(C)C(C)C2CCCC12 | c1ccn2nncc2c1 | 199.597 | 46.2138 | 1.0969 | 5 | 1 | 19 | 59.65 |
CN(N=C)C(=O)C1CS(=O)(=O)C1O | C=NN(C)C(=O)C1CS(=O)(=O)C1O | false | CCC(C)C(C)C1CC(C)(C)C1C | O=S1(=O)CCC1 | 206.223 | 45.6026 | -1.5766 | 5 | 1 | 23 | 87.04 |
CCN=C(C)N1SN=C(C)C1=NC | CCN=C(C)n1snc(C)c1=NC | false | CCCC(C)C1CCC(C)C1CC | N=c1cns[nH]1 | 198.295 | 55.376 | 1.06992 | 5 | 0 | 27 | 42.54 |
NC1C(CCC2=C1N=NS2)ON=C | C=NOC1CCc2snnc2C1N | false | CCCC1CCC2CCCC2C1C | C1CCc2snnc2C1 | 198.251 | 49.5804 | 0.4849 | 6 | 1 | 23 | 73.39 |
CC(CNC(N)=S)OC(C=O)=CN | CC(CNC(N)=S)OC(C=O)=CN | true | CCC(CC)CC(C)CCC(C)C | 203.267 | 53.6695 | -0.7763 | 4 | 3 | 26 | 90.37 | |
CC1C2NC(CN1C(N)=S)C2(C)O | CC1C2NC(CN1C(N)=S)C2(C)O | true | CC(C)C1CC2CC(C1C)C2(C)C | C1NCC2CC1N2 | 201.295 | 54.2889 | -0.9745 | 3 | 3 | 28 | 61.52 |
N=C1NC=C(S1)N=NC1CCC=C1 | N=c1[nH]cc(N=NC2C=CCC2)s1 | false | CC1CCC(CCC2CCCC2)C1 | N=c1[nH]cc(N=NC2C=CCC2)s1 | 194.263 | 51.2024 | 2.35797 | 4 | 2 | 23 | 64.36 |
CC#CC1NC1C1=NC=C(CO)S1 | CC#CC1NC1c1ncc(CO)s1 | false | CCCC1CC1C1CCC(CC)C1 | c1csc(C2CN2)n1 | 194.259 | 51.1515 | 0.6716 | 4 | 2 | 23 | 55.06 |
CC1(CCOC1)S(=O)(=O)C(O)C=O | CC1(S(=O)(=O)C(O)C=O)CCOC1 | false | CCC(C)C(C)(C)C1(C)CCCC1 | C1CCOC1 | 208.235 | 44.8316 | -0.9025 | 5 | 1 | 25 | 80.67 |
CNN1C(=C)C(C)C(C=O)S1(=O)=O | C=C1C(C)C(C=O)S(=O)(=O)N1NC | false | CCC1C(C)C(C)C(CC)C1(C)C | C=C1CCS(=O)(=O)N1 | 204.251 | 47.9745 | -0.5165 | 4 | 1 | 25 | 66.48 |
CC1CN2C1C(CO)C(=N)NC2=S | CC1CN2C(=S)NC(=N)C(CO)C12 | false | CCC1C(C)CC(C)C2CC(C)C12 | N=C1CC2CCN2C(=S)N1 | 199.279 | 53.6942 | -0.21943 | 3 | 3 | 26 | 59.35 |
C1C2CC1N(O2)C=NC1=CC=NS1 | C(=Nc1ccns1)N1OC2CC1C2 | false | C1CCC(CCC2CC3CC2C3)C1 | C(=Nc1ccns1)N1OC2CC1C2 | 195.247 | 50 | 1.5811 | 4 | 0 | 22 | 37.72 |
CC1(C)CN=CNS(=O)(=O)C1(C)C | CC1(C)CN=CNS(=O)(=O)C1(C)C | true | CC1(C)CCCCC(C)(C)C1(C)C | O=S1(=O)CCCN=CN1 | 204.295 | 53.2745 | 0.7525 | 3 | 1 | 29 | 58.53 |
N=CN1NC(CC1=O)C1=CSC=C1 | N=CN1NC(c2ccsc2)CC1=O | false | CCC1CC(C2CCCC2)CC1C | O=C1CC(c2ccsc2)NN1 | 195.247 | 50.4424 | 1.13317 | 4 | 2 | 22 | 56.19 |
CS(=O)(=O)C1=NOCCC(C1)C#C | C#CC1CCON=C(S(C)(=O)=O)C1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NOCCCC1 | 201.247 | 49.7878 | 0.4043 | 4 | 0 | 24 | 55.73 |
CC1=NCC2(C(O)CN12)S(N)(=O)=O | CC1=NCC2(S(N)(=O)=O)C(O)CN12 | false | CC1CCC2(C(C)(C)C)C(C)CC12 | C1=NCC2CCN12 | 205.239 | 46.527 | -1.9203 | 5 | 2 | 24 | 95.99 |
O=S1(=O)C=CC2C3OC4C3C1CC24 | O=S1(=O)C=CC2C3CC1C1C2OC31 | false | CC1(C)CCC2C3CC1C1C2CC31 | O=S1(=O)C=CC2C3CC1C1C2OC31 | 198.243 | 45.5958 | 0.3304 | 3 | 0 | 23 | 43.37 |
CC1N2C(CC11CC1)=CC(Cl)=C2O | CC1n2c(cc(Cl)c2O)CC12CC2 | false | CC1CC2CC3(CC3)C(C)C2C1C | c1cc2n(c1)CC1(CC1)C2 | 197.665 | 51.1888 | 2.7444 | 2 | 1 | 25 | 25.16 |
CN1C(C=NNC1=S)C(C)(O)C=C | C=CC(C)(O)C1C=NNC(=S)N1C | false | CCC(C)(C)C1CCCC(C)C1C | S=C1NCC=NN1 | 199.279 | 56.5975 | 0.0977 | 3 | 2 | 26 | 47.86 |
COC1=C(C)SN=C1C(=N)NC=O | COc1c(C(=N)NC=O)nsc1C | false | CCCC(C)C1CCC(C)C1CC | c1cnsc1 | 199.235 | 49.4314 | 0.53149 | 5 | 2 | 22 | 75.07 |
COCCNNC1=NN(C)C=C1Cl | COCCNNc1nn(C)cc1Cl | false | CCCCCCC1CC(C)CC1C | c1cn[nH]c1 | 204.661 | 51.7194 | 0.6364 | 5 | 2 | 26 | 51.11 |
COC1OCC2CC(CS1(=O)=O)O2 | COC1OCC2CC(CS1(=O)=O)O2 | true | CCC1CCC2CC(C2)CC1(C)C | O=S1(=O)COCC2CC(C1)O2 | 208.235 | 43.8138 | -0.4811 | 5 | 0 | 25 | 61.83 |
NCC1C2C(N)CC2CN1C(N)=S | NCC1C2C(N)CC2CN1C(N)=S | true | CCC1C(C(C)C)CC2CC(C)C21 | C1CC2CNCC12 | 200.311 | 55.9062 | -1.1637 | 3 | 3 | 29 | 81.3 |
CNC(=S)N(N)CC1=C(C)C=NS1 | CNC(=S)N(N)Cc1sncc1C | false | CCC(C)C(C)CC1CCCC1C | c1cnsc1 | 216.335 | 58.2391 | 0.63152 | 4 | 2 | 25 | 54.18 |
CNC1(C#C)C(OS1(=O)=O)C=NO | C#CC1(NC)C(C=NO)OS1(=O)=O | false | CCCC1CC(C)(C)C1(CC)CC | O=S1(=O)CCO1 | 204.207 | 44.695 | -1.2761 | 6 | 2 | 21 | 87.99 |
CC(CNN=C)=NOS(=O)(=O)CO | C=NNCC(C)=NOS(=O)(=O)CO | false | CCCCC(C)CCC(C)(C)CC | 209.227 | 47.7513 | -1.1363 | 7 | 2 | 24 | 100.35 | |
OCC1NNC(=O)S(=O)(=O)CC=C1 | O=C1NNC(CO)C=CCS1(=O)=O | false | CCC1CCCC(C)(C)C(C)CC1 | O=C1NNCC=CCS1(=O)=O | 206.223 | 45.468 | -1.4539 | 5 | 3 | 23 | 95.5 |
CN(C1CCC1N)C1=C(O)N=CS1 | CN(c1scnc1O)C1CCC1N | false | CC1CCCC1C(C)C1CCC1C | c1ncc(NC2CCC2)s1 | 199.279 | 53.1792 | 0.7746 | 5 | 2 | 26 | 62.38 |
CNCC(C)=CC(N)C1=NSN=C1 | CNCC(C)=CC(N)c1cnsn1 | false | CCCC(C)CC(C)C1CCCC1 | c1cnsn1 | 198.295 | 54.5211 | 0.7036 | 5 | 2 | 27 | 63.83 |
NCCN(C(N)=S)C1=CC(N)CC1 | NCCN(C(N)=S)C1=CC(N)CC1 | true | CCCC(C(C)C)C1CCC(C)C1 | C1=CCCC1 | 200.311 | 57.8382 | -0.5043 | 3 | 3 | 29 | 81.3 |
C=CC12CS(=O)(=O)C3C(O1)C3C2=C | C=CC12CS(=O)(=O)C3C(O1)C3C2=C | true | CCC12CC3C(C3C(C)(C)C1)C2C | C=C1C2CS(=O)(=O)C3C(O2)C13 | 198.243 | 48.0058 | 0.293 | 3 | 0 | 23 | 43.37 |
NCC=C1OCCNC(=S)N1C=O | NCC=C1OCCNC(=S)N1C=O | true | CCCC1CCCCC(C)C1CC | C=C1NC(=S)NCCO1 | 201.251 | 51.5931 | -0.8504 | 4 | 2 | 24 | 67.59 |
CC1CCNC(=S)NC(=N)C#CC1 | CC1CC#CC(=N)NC(=S)NCC1 | false | CC1CCCC(C)CC(C)CCC1 | N=C1C#CCCCCNC(=S)N1 | 195.291 | 57.6371 | 0.86107 | 2 | 3 | 26 | 47.91 |
O=CCC1(C=O)C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C1(C=O)CC=O | false | CCCC1(CC)C(CC)CC1(C)C | O=S1(=O)CCN1 | 201.203 | 44.1525 | -1.5521 | 4 | 1 | 20 | 80.31 |
ONC(=S)N1NC2CC1C2N1CC1 | ONC(=S)N1NC2CC1C2N1CC1 | true | CCC(C)C1CC2CC1C2C1CC1 | C1C2NNC1C2N1CC1 | 200.267 | 50.0489 | -1.1046 | 4 | 3 | 25 | 50.54 |
N=CNN=C(CC=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(CC=O)=NNC=N | false | CCCCC(CCC)C(C)(C)CC | 201.207 | 47.7882 | -0.90893 | 5 | 2 | 20 | 99.45 | |
CC(N)C1CCC1C1=CSC(=O)O1 | CC(N)C1CCC1c1csc(=O)o1 | false | CC1CCC(C2CCC2C(C)C)C1 | O=c1oc(C2CCC2)cs1 | 199.275 | 51.9694 | 1.5421 | 4 | 1 | 26 | 56.23 |
CN1SC2=C(C3NC2C=C3C)C1=O | CC1=CC2NC1c1c2sn(C)c1=O | false | CC1CC2C3CC(C)C(C3)C2C1C | O=c1[nH]sc2c1C1C=CC2N1 | 194.259 | 51.9347 | 1.0921 | 4 | 1 | 23 | 34.03 |
CN1CCC(N)=C2N1C(=S)NC2=O | CN1CCC(N)=C2C(=O)NC(=S)N21 | false | CC1CCC(C)C2C(C)CC(C)C12 | O=C1NC(=S)N2NCCC=C12 | 198.251 | 51.0401 | -0.8761 | 4 | 2 | 23 | 61.6 |
CC=CC1=C(C)SC(ONC=N)=C1 | CC=Cc1cc(ONC=N)sc1C | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 196.275 | 56.3114 | 2.58009 | 3 | 2 | 25 | 45.11 |
O=CC1=CSC=C1OC1=CSC=N1 | O=Cc1cscc1Oc1cscn1 | false | CCC1CCCC1CC1CCCC1 | c1cc(Oc2cscn2)cs1 | 211.267 | 51.8945 | 2.8094 | 5 | 0 | 18 | 39.19 |
OC12CNC1C1=CC(=O)SN1N=C2 | O=c1cc2n(s1)N=CC1(O)CNC21 | false | CC1CC2CCC3(C)CCC3C2C1 | O=c1cc2n(s1)N=CC1CNC21 | 197.219 | 48.1625 | -0.8673 | 6 | 2 | 20 | 66.62 |
CC1CC=CC2=C(N1)N=C(CN)S2 | CC1CC=Cc2sc(CN)nc2N1 | false | CCC1CC2CCCC(C)CC2C1 | C1=Cc2scnc2NCC1 | 195.291 | 56.7411 | 1.8191 | 4 | 2 | 26 | 50.94 |
NCC1CC2CC1C1C2OS1(=O)=O | NCC1CC2CC1C1C2OS1(=O)=O | true | CCC1CC2CC1C1C2CC1(C)C | O=S1(=O)OC2C3CCC(C3)C21 | 203.263 | 46.3392 | -0.3017 | 4 | 1 | 26 | 69.39 |
CC1OCC2=C1CCNNC(=S)N2 | CC1OCC2=C1CCNNC(=S)N2 | true | CC1CCCCC2C(C)CCC2C1 | S=C1NNCCC2=C(COC2)N1 | 199.279 | 53.9291 | 0.0316 | 3 | 3 | 26 | 45.32 |
CC1(CC2=C(Cl)C=CN2C=N1)C#C | C#CC1(C)Cc2c(Cl)ccn2C=N1 | false | CCC1(C)CCC2CCC(C)C2C1 | C1=NCCc2cccn21 | 192.649 | 54.274 | 1.9659 | 2 | 0 | 22 | 17.29 |
CN1C(C)(C)C11CC2OC2S1(=O)=O | CN1C(C)(C)C12CC1OC1S2(=O)=O | false | CC1C(C)(C)C12CC1CC1C2(C)C | O=S1(=O)C2OC2CC12CN2 | 203.263 | 46.7708 | -0.0499 | 4 | 0 | 26 | 49.68 |
C=CC12C3C4CC1NC2S(=O)(=O)C34 | C=CC12C3CC4C1C4S(=O)(=O)C2N3 | false | CCC12C3CC4C(C41)C(C)(C)C2C3 | O=S1(=O)C2NC3CC4C(C32)C41 | 197.259 | 47.6465 | -0.0966 | 3 | 1 | 24 | 46.17 |
CC#CC1=C(OC(N)=O)C(C)=CS1 | CC#Cc1scc(C)c1OC(N)=O | false | CCCC1CCC(C)C1CC(C)C | c1ccsc1 | 195.243 | 51.8194 | 1.88542 | 3 | 1 | 22 | 52.32 |
CC(CC#C)C(=C)C=CS(C)(=O)=O | C#CCC(C)C(=C)C=CS(C)(=O)=O | false | CCCC(C)C(C)CCC(C)(C)C | 198.287 | 55.7378 | 1.7603 | 2 | 0 | 27 | 34.14 | |
CN=CNC(C)C1=C(N)SNC1=O | CN=CNC(C)c1c(N)s[nH]c1=O | false | CCCCC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 200.267 | 55.3188 | 0.3273 | 4 | 3 | 25 | 83.27 |
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