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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NN=C(C)C2NNS(=O)(=O)C12 | CC1=NNC(C)C2C1NNS2(=O)=O | false | CC1CCC(C)C2C1CCC2(C)C | O=S1(=O)NNC2C=NNCC21 | 204.255 | 48.4739 | -1.4712 | 5 | 3 | 25 | 82.59 |
OC1CC(O)C2(CS(O)(=O)=O)CC12 | O=S(=O)(O)CC12CC1C(O)CC2O | false | CC1CC(C)C2(CC(C)(C)C)CC12 | C1CC2CC2C1 | 208.235 | 43.5862 | -0.994 | 4 | 3 | 25 | 94.83 |
CC1OC=CC1NN1N=CSC1=N | CC1OC=CC1Nn1ncsc1=N | false | CC1CCCC1CC1CCCC1C | N=c1scnn1NC1C=COC1 | 198.251 | 48.7944 | 0.26857 | 6 | 2 | 23 | 62.93 |
CC(CO)N1C=C(OC=O)SC1=N | CC(CO)n1cc(OC=O)sc1=N | false | CCCC1CC(C)C(C(C)CC)C1 | N=c1[nH]ccs1 | 202.235 | 46.6525 | 0.11757 | 6 | 2 | 23 | 75.31 |
C1C2NN=C1CCOC1=NSC2=C1 | c1c2nsc1C1CC(=NN1)CCO2 | false | C1CC2CCC(C2)C2CCC(C1)C2 | c1c2nsc1C1CC(=NN1)CCO2 | 195.247 | 50.1547 | 1.316 | 5 | 1 | 22 | 46.51 |
CC(N)C(C#C)=C1NS(=O)(=O)C=C1 | C#CC(=C1C=CS(=O)(=O)N1)C(C)N | false | CCC(C(C)C)C1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 198.247 | 50.7039 | -0.3324 | 3 | 2 | 23 | 72.19 |
COC(C)C1=C(CC#CC)C=NS1 | CC#CCc1cnsc1C(C)OC | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 195.287 | 54.692 | 2.4163 | 3 | 0 | 26 | 22.12 |
CNCCCC1C(CO)CS1(=O)=O | CNCCCC1C(CO)CS1(=O)=O | true | CCCCCC1C(CC)CC1(C)C | O=S1(=O)CCC1 | 207.295 | 51.3113 | -0.6085 | 4 | 2 | 30 | 66.4 |
CCNN1CC(=C)C(=O)N(C)C1=S | C=C1CN(NCC)C(=S)N(C)C1=O | false | CCCC1CC(C)C(C)C(C)C1C | C=C1CNC(=S)NC1=O | 199.279 | 54.8907 | 0.126 | 3 | 1 | 26 | 35.58 |
CCC1NCCN2CC12S(O)(=O)=O | CCC1NCCN2CC12S(=O)(=O)O | false | CCC1CCCC2CC12C(C)(C)C | C1CN2CC2CN1 | 206.267 | 47.9343 | -0.7321 | 4 | 2 | 27 | 69.41 |
NCC1(CCNS(=O)(=O)C#C)CO1 | C#CS(=O)(=O)NCCC1(CN)CO1 | false | CCC(C)(C)CCCC1(CC)CC1 | C1CO1 | 204.251 | 48.1099 | -1.3857 | 4 | 2 | 25 | 84.72 |
CNC(=S)N1C2C3C=CC1CC23N | CNC(=S)N1C2C=CC3C1C3(N)C2 | false | CCC(C)C1C2CCC3C1C3(C)C2 | C1=CC2C3CC1NC23 | 195.291 | 55.2381 | -0.1693 | 2 | 2 | 26 | 41.29 |
CC1=CS(=O)(=O)C2NC(C)(C1)C2=O | CC1=CS(=O)(=O)C2NC(C)(C1)C2=O | true | CC1CC(C)(C)C2CC(C)(C1)C2C | O=C1C2CC=CS(=O)(=O)C1N2 | 201.247 | 47.6295 | -0.0342 | 4 | 1 | 24 | 63.24 |
CC1CS(=O)(=O)OC2=NN(C)C=C12 | CC1CS(=O)(=O)Oc2nn(C)cc21 | false | CC1CC2CC(C)(C)CC(C)C2C1 | O=S1(=O)CCc2c[nH]nc2O1 | 202.235 | 46.0378 | 0.2458 | 5 | 0 | 23 | 61.19 |
ON1C=CCC(NC1=S)(C#C)C#N | C#CC1(C#N)CC=CN(O)C(=S)N1 | false | CCC1(CC)CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 193.231 | 50.2932 | 0.36508 | 3 | 2 | 20 | 59.29 |
CCC(=C)CON1NC(=O)SC1=N | C=C(CC)COn1[nH]c(=O)sc1=N | false | CCC(C)CCC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 201.251 | 49.6624 | 0.11217 | 5 | 2 | 24 | 70.87 |
CC(NCC1CO1)C(C)S(N)(=O)=O | CC(NCC1CO1)C(C)S(N)(=O)=O | true | CC(CCC1CC1)C(C)C(C)(C)C | C1CO1 | 208.283 | 49.7739 | -0.9597 | 4 | 2 | 29 | 84.72 |
CC(C(O)=O)C1=NC=CNC(=S)N1 | CC(C(=O)O)C1=NC=CNC(=S)N1 | false | CC1CCCCC(C(C)C(C)C)C1 | S=C1NC=CN=CN1 | 199.235 | 52.2442 | 0.0545 | 3 | 3 | 22 | 73.72 |
CCN(C(=N)C1CC1O)C(=S)NC | CCN(C(=N)C1CC1O)C(=S)NC | true | CCC(C)C(CC)C(C)C1CC1C | C1CC1 | 201.295 | 55.8782 | 0.17067 | 3 | 3 | 28 | 59.35 |
NC1CC2(O)C1ON1C(=N)SC=C21 | N=c1scc2n1OC1C(N)CC21O | false | CC1CCC2C1CC1C(C)CC12C | N=c1scc2n1OC1CCC21 | 199.235 | 45.0209 | -1.24153 | 6 | 3 | 22 | 84.26 |
CNC12COC(C#C)C1OS2(=O)=O | C#CC1OCC2(NC)C1OS2(=O)=O | false | CCC1CCC2(CC)C1CC2(C)C | O=S1(=O)OC2COCC21 | 203.219 | 44.1565 | -1.3373 | 5 | 1 | 22 | 64.63 |
O=CC1=CC2=C(S1)C1=C(S2)C=CS1 | O=Cc1cc2sc3ccsc3c2s1 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2sc3ccsc3c2s1 | 224.331 | 60.4725 | 3.99 | 4 | 0 | 17 | 17.07 |
CN1C2CC2(C)NC(=S)NC1=NO | CN1C(=NO)NC(=S)NC2(C)CC12 | false | CCC1CC(C)CC2(C)CC2C1C | N=C1NC(=S)NC2CC2N1 | 200.267 | 52.6639 | -0.3279 | 3 | 3 | 25 | 59.89 |
OCC12CC(C1)C1=C2SC(=C1)C#C | C#Cc1cc2c(s1)C1(CO)CC2C1 | false | CCC1CC2C3CC(CC)(C3)C2C1 | c1cc2c(s1)C1CC2C1 | 190.267 | 52.9928 | 1.8505 | 2 | 1 | 23 | 20.23 |
CC(C)CNS(=O)(=O)CNC1CC1 | CC(C)CNS(=O)(=O)CNC1CC1 | true | CC(C)CCC(C)(C)CCC1CC1 | C1CC1 | 206.311 | 52.7852 | 0.2713 | 3 | 2 | 31 | 58.2 |
CNC1=C(Cl)C2=C(O1)C(=CC2)C#C | C#CC1=CCc2c1oc(NC)c2Cl | false | CCC1CC2C(CC)CCC2C1C | C1=Cc2occc2C1 | 193.633 | 53.7787 | 2.5474 | 2 | 1 | 21 | 25.17 |
S=C1NCCN=C(N1)N1CCC=C1 | S=C1NCCN=C(N2C=CCC2)N1 | false | CC1CCCCC(C2CCCC2)C1 | S=C1NCCN=C(N2C=CCC2)N1 | 196.279 | 56.5014 | 0.0395 | 3 | 2 | 25 | 39.66 |
CNCC=C1CN=C2N1SC=C2N | CNCC=C1CN=C2C(N)=CSN12 | false | CCCCC1CCC2C(C)CCC12 | C=C1CN=C2C=CSN12 | 196.279 | 56.0121 | 0.2657 | 5 | 2 | 25 | 53.65 |
C#CCOCCC#CC1=CSC=C1 | C#CCOCCC#Cc1ccsc1 | false | CCCCCCCCC1CCCC1 | c1ccsc1 | 190.267 | 55.466 | 2.1395 | 2 | 0 | 23 | 9.23 |
O=C1CC2=C(O1)SC1=C2C=COC1 | O=C1Cc2c(sc3c2C=COC3)O1 | false | CC1CC2CC3CCCCC3C2C1 | O=C1Cc2c(sc3c2C=COC3)O1 | 194.211 | 47.481 | 1.7105 | 4 | 0 | 19 | 35.53 |
CCCC1CC=CS(=O)(=O)N(N)C1 | CCCC1CC=CS(=O)(=O)N(N)C1 | true | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)C=CCCCN1 | 204.295 | 51.9682 | 0.8256 | 3 | 1 | 29 | 63.4 |
CCC1C=C2OC3=C(SN=C3)C2=C1 | CCC1C=c2oc3cnsc3c2=C1 | false | CCC1CC2CC3CCCC3C2C1 | C1=c2oc3cnsc3c2=CC1 | 191.255 | 53.847 | 1.4901 | 3 | 0 | 22 | 26.03 |
CC(C=CC#C)N1SC=NC1=NO | C#CC=CC(C)n1scnc1=NO | false | CCCCC(C)C1CCCC1CC | N=c1ncs[nH]1 | 195.247 | 50.1375 | 0.9849 | 5 | 1 | 22 | 50.41 |
CC1C2CC1S(=O)(=O)C2OCCO | CC1C2CC1S(=O)(=O)C2OCCO | true | CCCCC1C2CC(C2C)C1(C)C | O=S1(=O)CC2CC1C2 | 206.263 | 46.8046 | -0.2256 | 4 | 1 | 27 | 63.6 |
COC(=C)C1NC1C1=CSC(=O)N1 | C=C(OC)C1NC1c1csc(=O)[nH]1 | false | CCC(C)C1CC1C1CCC(C)C1 | O=c1[nH]c(C2CN2)cs1 | 198.247 | 50.7534 | 0.6094 | 4 | 2 | 23 | 64.03 |
CC1NS(=O)(=O)CN2C(=O)SC=C12 | CC1NS(=O)(=O)Cn2c1csc2=O | false | CC1CC(C)(C)CC2C(C)CCC12 | O=c1scc2n1CS(=O)(=O)NC2 | 220.275 | 49.0495 | -0.1387 | 5 | 1 | 21 | 68.17 |
NS(=O)(=O)CC1CN(C=O)C1C#N | N#CC1C(CS(N)(=O)=O)CN1C=O | false | CCC1CC(CC(C)(C)C)C1CC | C1CNC1 | 203.223 | 43.6352 | -1.74472 | 4 | 1 | 22 | 104.26 |
CC(OC(C=C)C=O)=CS(N)(=O)=O | C=CC(C=O)OC(C)=CS(N)(=O)=O | false | CCC(CC)CC(C)CC(C)(C)C | 205.235 | 47.9982 | -0.0937 | 4 | 1 | 24 | 86.46 | |
CC1=C(Cl)C2=NN=C(NN2O1)C#C | C#CC1=NN=C2C(Cl)=C(C)ON2N1 | false | CCC1CCC2C(C1)CC(C)C2C | C1=CC2=NN=CNN2O1 | 196.597 | 48.3157 | 0.5673 | 5 | 1 | 18 | 49.22 |
CC(N)C1(C)CNC(=S)NNC1C | CC(N)C1(C)CNC(=S)NNC1C | true | CC1CCC(C)C(C)(C(C)C)CC1 | S=C1NCCCNN1 | 202.327 | 58.0905 | -0.2893 | 3 | 4 | 31 | 62.11 |
CNC(=S)NC(CC#C)=C(C)C#C | C#CCC(NC(=S)NC)=C(C)C#C | false | CCCC(CC(C)CC)C(C)CC | 192.287 | 59.7764 | 1.0108 | 1 | 2 | 25 | 24.06 | |
NN1C(=O)C=C(Cl)C=C1C1CCN1 | Nn1c(C2CCN2)cc(Cl)cc1=O | false | CC1CC(C)C(C)C(C2CCC2)C1 | O=c1cccc(C2CCN2)[nH]1 | 199.641 | 51.2231 | 0.2499 | 4 | 2 | 23 | 60.05 |
ClC1=CNN=C1C(=O)N1CCCO1 | O=C(c1n[nH]cc1Cl)N1CCCO1 | false | CC1CCCC1C(C)C1CCCC1 | O=C(c1cc[nH]n1)N1CCCO1 | 201.613 | 45.2032 | 0.8406 | 3 | 1 | 21 | 58.22 |
CCCCC1CN2C(=O)SC=C2N1 | CCCCC1Cn2c(csc2=O)N1 | false | CCCCC1CC2CCC(C)C2C1 | O=c1scc2n1CCN2 | 198.291 | 55.5147 | 1.8941 | 4 | 1 | 27 | 34.03 |
CCC1=C(SN=C1C#C)S(O)(=O)=O | C#Cc1nsc(S(=O)(=O)O)c1CC | false | CCC1CCC(C(C)(C)C)C1CC | c1cnsc1 | 217.271 | 49.2416 | 0.9335 | 4 | 1 | 20 | 67.26 |
ClC1=C(ON=C1C(=C)C1CN1)C=C | C=Cc1onc(C(=C)C2CN2)c1Cl | false | CCC1CCC(C(C)C2CC2)C1C | C=C(c1ccon1)C1CN1 | 196.637 | 52.4287 | 1.956 | 3 | 1 | 22 | 47.97 |
CC(C1OC=NO1)C1=C(Cl)C=CS1 | CC(c1sccc1Cl)C1OC=NO1 | false | CC1CCCC1C(C)C1CCCC1 | C1=NOC(Cc2cccs2)O1 | 217.677 | 52.194 | 2.8212 | 4 | 0 | 21 | 30.82 |
CC(C=C)=C1CC2=CSC=C2C=C1 | C=CC(C)=C1C=Cc2cscc2C1 | false | CCC(C)C1CCC2CCCC2C1 | C=C1C=Cc2cscc2C1 | 188.295 | 59.954 | 3.8199 | 1 | 0 | 25 | 0 |
CC1OC1C1(CN1)C1CN1C(N)=S | CC1OC1C1(C2CN2C(N)=S)CN1 | false | CC(C)C1CC1C1(C2CC2C)CC1 | C1NC1C1(C2CO2)CN1 | 199.279 | 52.3481 | -0.9565 | 3 | 2 | 26 | 63.5 |
CC1(C)OC(NS(C)(=O)=O)=CC1=O | CC1(C)OC(NS(C)(=O)=O)=CC1=O | true | CC1CC(CC(C)(C)C)CC1(C)C | O=C1C=COC1 | 205.235 | 46.2335 | -0.2451 | 4 | 1 | 24 | 72.47 |
CC(C)CC1=NC(C=O)=NS1(=O)=O | CC(C)CC1=NC(C=O)=NS1(=O)=O | true | CCC1CC(CC(C)C)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 202.235 | 49.3088 | 0.3718 | 4 | 0 | 23 | 75.93 |
CC1=NSC=C1C1CC1NNC=O | Cc1nscc1C1CC1NNC=O | false | CCCCC1CC1C1CCCC1C | c1nscc1C1CC1 | 197.263 | 50.3324 | 0.55802 | 4 | 2 | 24 | 54.02 |
CC=C1OS(=O)(=O)CC1C1CCN1 | CC=C1OS(=O)(=O)CC1C1CCN1 | true | CCC1CC(C)(C)CC1C1CCC1 | C=C1OS(=O)(=O)CC1C1CCN1 | 203.263 | 48.5265 | 0.2283 | 4 | 1 | 26 | 55.4 |
C=C(C#N)C1=NSN=C1CCC#N | C=C(C#N)c1nsnc1CCC#N | false | CCCCC1CCCC1C(C)CC | c1cnsn1 | 190.231 | 48.49 | 1.53106 | 5 | 0 | 19 | 73.36 |
CON=C1CC(C)(O)S(=O)(=O)C=C1 | CON=C1C=CS(=O)(=O)C(C)(O)C1 | false | CCCC1CCC(C)(C)C(C)(C)C1 | N=C1C=CS(=O)(=O)CC1 | 205.235 | 47.7446 | 0.0295 | 5 | 1 | 24 | 75.96 |
OC12CCC3(C1)C1CC(C21)S3(=O)=O | O=S1(=O)C2CC3C2C2(O)CCC31C2 | false | CC12CCC3(C1)C1CC(C12)C3(C)C | O=S1(=O)C2CC3C2C2CCC31C2 | 200.259 | 45.8366 | 0.0869 | 3 | 1 | 25 | 54.37 |
OC1C(OC2=C1SN=C2C#C)C#N | C#Cc1nsc2c1OC(C#N)C2O | false | CCC1CC2C(CC)CCC2C1C | c1nsc2c1OCC2 | 192.199 | 45.0378 | 0.44238 | 5 | 1 | 17 | 66.14 |
CNNS(=O)(=O)C1(O)CCC1C#N | CNNS(=O)(=O)C1(O)CCC1C#N | true | CCCC(C)(C)C1(C)CCC1CC | C1CCC1 | 205.239 | 44.402 | -1.33762 | 5 | 3 | 24 | 102.22 |
CC1=C(O)SN=C1N1CC=CC1=N | Cc1c(N2CC=CC2=N)nsc1O | false | CC1CCC(C2CCCC2C)C1C | N=C1C=CCN1c1ccsn1 | 195.247 | 52.7285 | 1.51059 | 4 | 2 | 22 | 60.21 |
CC1C2OC2(C)CNS(=O)(=O)C1C | CC1C2OC2(C)CNS(=O)(=O)C1C | true | CC1C(C)C(C)(C)CCC2(C)CC12 | O=S1(=O)CCC2OC2CN1 | 205.279 | 48.8265 | 0.1015 | 3 | 1 | 28 | 58.7 |
CC1NCCOS(=O)(=O)C1C(C)=C | C=C(C)C1C(C)NCCOS1(=O)=O | false | CC(C)C1C(C)CCCCC1(C)C | O=S1(=O)CCNCCO1 | 205.279 | 50.9385 | 0.2692 | 4 | 1 | 28 | 55.4 |
C=C1CC2(CC(C2)NS1(=O)=O)C#N | C=C1CC2(C#N)CC(C2)NS1(=O)=O | false | CCC12CC(C1)CC(C)(C)C(C)C2 | C=C1CC2CC(C2)NS1(=O)=O | 198.247 | 46.8805 | 0.49558 | 3 | 1 | 23 | 69.96 |
OCCCN=CN1SC(=O)C(O)=C1 | O=c1sn(C=NCCCO)cc1O | false | CCCCCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 202.235 | 50.7036 | -0.1258 | 6 | 2 | 23 | 74.82 |
CN1C(COC2CCC2)CNC1=S | CN1C(=S)NCC1COC1CCC1 | false | CC1CCC(CCC2CCC2)C1C | S=C1NCC(COC2CCC2)N1 | 200.307 | 55.7427 | 0.744 | 2 | 1 | 29 | 24.5 |
N=C1CN(C(=S)N1)C1=CC=NC=C1 | N=C1CN(c2ccncc2)C(=S)N1 | false | CC1CC(C)C(C2CCCCC2)C1 | N=C1CN(c2ccncc2)C(=S)N1 | 192.247 | 55.0434 | 0.75337 | 3 | 2 | 21 | 52.01 |
CCC1(O)CN2C1C=CN(N)C2=S | CCC1(O)CN2C(=S)N(N)C=CC21 | false | CCC1(C)CC2C(C)C(C)CCC21 | S=C1NC=CC2CCN12 | 199.279 | 53.4992 | -0.2004 | 3 | 2 | 26 | 52.73 |
COC1=CC2(C)CS(=O)(=O)OC2C1 | COC1=CC2(C)CS(=O)(=O)OC2C1 | true | CCC1CC2CC(C)(C)CC2(C)C1 | O=S1(=O)CC2C=CCC2O1 | 204.247 | 46.4758 | 0.6553 | 4 | 0 | 25 | 52.6 |
CC12CC1ON=C2S(=O)(=O)ON=C | C=NOS(=O)(=O)C1=NOC2CC12C | false | CCCC(C)(C)C1CCC2CC21C | C1=NOC2CC12 | 204.207 | 44.5858 | 0.0707 | 6 | 0 | 21 | 77.32 |
O=C1C23CC2C=CC3NCS1(=O)=O | O=C1C23CC2C=CC3NCS1(=O)=O | true | CC1C(C)(C)CCC2CCC3CC231 | O=C1C23CC2C=CC3NCS1(=O)=O | 199.231 | 45.3975 | -0.5668 | 4 | 1 | 22 | 63.24 |
CCC12OC1C1=C(Cl)C=CN1C=C2 | CCC12C=Cn3ccc(Cl)c3C1O2 | false | CCC12CCC3CCC(C)C3C1C2 | C1=Cn2cccc2C2OC12 | 195.649 | 51.62 | 2.8459 | 2 | 0 | 23 | 17.46 |
COC(C)(C)C1=NC2=NN=CN2S1 | COC(C)(C)c1nc2nncn2s1 | false | CCC(C)(C)C1CC2CCCC2C1 | c1nc2nncn2s1 | 198.251 | 48.694 | 1.0673 | 6 | 0 | 23 | 52.31 |
CC1OCC(=CN)S(=O)(=O)C=NO1 | CC1OCC(=CN)S(=O)(=O)C=NO1 | true | CCC1CCC(C)CCCC1(C)C | C=C1COCON=CS1(=O)=O | 206.223 | 46.1812 | -0.4626 | 6 | 1 | 23 | 90.98 |
NC(=S)NC1C2CN2C2=C1C=NS2 | NC(=S)NC1c2cnsc2N2CC12 | false | CC(C)CC1C2CCCC2C2CC12 | c1nsc2c1CC1CN21 | 212.303 | 55.9101 | 0.2196 | 4 | 2 | 21 | 53.95 |
OS(=O)(=O)C1C2CNC3(CC3)C1O2 | O=S(=O)(O)C1C2CNC3(CC3)C1O2 | false | CC(C)(C)C1C2CCC3(CC3)C1C2 | C1NC2(CC2)C2CC1O2 | 205.235 | 43.9653 | -0.854 | 4 | 2 | 24 | 75.63 |
C=C1OC2CS(=O)(=O)C(C=O)C2=C1 | C=C1C=C2C(CS(=O)(=O)C2C=O)O1 | false | CCC1C2CC(C)CC2CC1(C)C | C=C1C=C2CS(=O)(=O)CC2O1 | 200.215 | 45.7348 | -0.1788 | 4 | 0 | 21 | 60.44 |
CC(CNC(N)=S)C1C2NN=CC12 | CC(CNC(N)=S)C1C2C=NNC21 | false | CC(C)CCC(C)C1C2CCCC21 | C1=NNC2CC12 | 198.295 | 56.3478 | -0.3407 | 3 | 3 | 27 | 62.44 |
CC12CN1C(=S)NC2=NN=CC=O | CC12CN1C(=S)NC2=NN=CC=O | true | CCCCCC1CC(C)C2CC12C | N=C1NC(=S)N2CC12 | 196.235 | 52.8357 | -0.468 | 4 | 1 | 21 | 56.83 |
C1CC2(CCNNC3=NSN=C23)O1 | C1CC2(CCO2)c2nsnc2NN1 | false | C1CCC2(CCC2)C2CCCC2C1 | C1CC2(CCO2)c2nsnc2NN1 | 198.251 | 48.3984 | 0.4739 | 6 | 2 | 23 | 59.07 |
CN=C1N=CC2=C1N=C(OC=C)S2 | C=COc1nc2c(s1)C=NC2=NC | false | CCCC1CC2CCC(CC)C2C1 | N=C1N=Cc2scnc21 | 193.231 | 52.994 | 1.4743 | 4 | 0 | 20 | 46.84 |
CC(C(=C)C1CC1)S(=O)(=O)C=NO | C=C(C1CC1)C(C)S(=O)(=O)C=NO | false | CCCC(C)(C)C(C)C(C)C1CC1 | C1CC1 | 203.263 | 50.5243 | 1.1734 | 4 | 1 | 26 | 66.73 |
CC1CC2(CC3=CSC=C3)CN1C2 | CC1CC2(Cc3ccsc3)CN1C2 | false | CC1CC2(CC3CCCC3)CC1C2 | c1cc(CC23CCN(C2)C3)cs1 | 193.315 | 56.108 | 2.3848 | 2 | 0 | 28 | 3.24 |
CC(=O)C1NC1C(=O)C1=NC=NS1 | CC(=O)C1NC1C(=O)c1ncns1 | false | CC(C)C1CC1C(C)C1CCCC1 | O=C(c1ncns1)C1CN1 | 197.219 | 45.6322 | -0.3498 | 6 | 1 | 20 | 81.86 |
ON1C23CC2C2NC2C3CS1(=O)=O | O=S1(=O)CC2C3NC3C3CC32N1O | false | CC1C(C)(C)CC2C3CC3C3CC231 | O=S1(=O)CC2C3NC3C3CC32N1 | 202.235 | 42.452 | -1.2501 | 4 | 2 | 23 | 79.55 |
NN1SC=C2N(C=O)C3CC3N=C12 | NN1SC=C2C1=NC1CC1N2C=O | false | CCC1C2CC2CC2C(C)CCC21 | C1=C2NC3CC3N=C2NS1 | 196.235 | 49.2314 | -0.3233 | 5 | 1 | 21 | 61.93 |
CCC(C)(O)C(=O)N(C)NC(N)=S | CCC(C)(O)C(=O)N(C)NC(N)=S | true | CCC(C)(C)C(C)C(C)CC(C)C | 205.283 | 53.6059 | -0.646 | 3 | 3 | 28 | 78.59 | |
NS(=O)(=O)CC=CCC(=C)CCO | C=C(CC=CCS(N)(=O)=O)CCO | false | CCCC(C)CCCCC(C)(C)C | 205.279 | 52.574 | 0.1598 | 3 | 2 | 28 | 80.39 | |
C=C1C=NN=C2CCNS(=O)(=O)N12 | C=C1C=NN=C2CCNS(=O)(=O)N12 | true | CC1CCCC2CCCC(C)(C)C12 | C=C1C=NN=C2CCNS(=O)(=O)N12 | 200.223 | 48.4455 | -0.5619 | 4 | 1 | 21 | 74.13 |
O=S1(=O)CC23NCC2CC=CC3=C1 | O=S1(=O)C=C2C=CCC3CNC23C1 | false | CC1(C)CC2CCCC3CCC32C1 | O=S1(=O)C=C2C=CCC3CNC23C1 | 197.259 | 49.8505 | 0.2168 | 3 | 1 | 24 | 46.17 |
CN1CCC(=N1)C1=C(SC=N1)C#N | CN1CCC(c2ncsc2C#N)=N1 | false | CCC1CCCC1C1CCC(C)C1 | c1nc(C2=NNCC2)cs1 | 192.247 | 50.613 | 1.05438 | 5 | 0 | 21 | 52.28 |
CS(=O)(=O)CC(=O)C(OC=C)C=C | C=COC(C=C)C(=O)CS(C)(=O)=O | false | CCCC(CC)C(C)CC(C)(C)C | 204.247 | 49.9848 | 0.3148 | 4 | 0 | 25 | 60.44 | |
CC1=CNC(S1)=NC1CCOCC1 | Cc1c[nH]c(=NC2CCOCC2)s1 | false | CC1CCC(CC2CCCCC2)C1 | c1csc(=NC2CCOCC2)[nH]1 | 198.291 | 52.8107 | 1.46432 | 3 | 1 | 27 | 37.38 |
CC1C(O)C(N)C2=C1N=C(CO)S2 | CC1c2nc(CO)sc2C(N)C1O | false | CCC1CC2C(C)C(C)C(C)C2C1 | c1nc2c(s1)CCC2 | 200.263 | 49.387 | 0.1132 | 5 | 3 | 25 | 79.37 |
CC1CN2CC3C4C2C4S(=O)(=O)C13 | CC1CN2CC3C4C2C4S(=O)(=O)C13 | true | CC1CC2CC3C4C2C4C(C)(C)C13 | O=S1(=O)C2CCN3CC2C2C3C21 | 199.275 | 48.0008 | -0.2681 | 3 | 0 | 26 | 37.38 |
COC=C1C(N)CNC1S(O)(=O)=O | COC=C1C(N)CNC1S(=O)(=O)O | false | CCCC1C(C)CCC1C(C)(C)C | C=C1CCNC1 | 208.239 | 46.4067 | -1.3389 | 5 | 3 | 25 | 101.65 |
C=CC1CC(C#N)N2SN=CC2=N1 | C=CC1CC(C#N)N2SN=CC2=N1 | true | CCC1CC(CC)C2CCCC2C1 | C1=NSN2CCCN=C12 | 192.247 | 53.36 | 1.18498 | 5 | 0 | 21 | 51.75 |
O=C1NC=CC11NNC2=NSC=C12 | O=C1NC=CC12NNc1nscc12 | false | CC1CCCC12CCC1CCCC12 | O=C1NC=CC12NNc1nscc12 | 194.219 | 47.8331 | -0.088 | 5 | 3 | 19 | 66.05 |
OC1C2NC(C=C2)C1C1=CSN=N1 | OC1C2C=CC(N2)C1c1csnn1 | false | CC1C2CCC(C2)C1C1CCCC1 | C1=CC2NC1CC2c1csnn1 | 195.247 | 48.5085 | -0.1072 | 5 | 2 | 22 | 58.04 |
CC=NN(C)S(=O)(=O)N(O)C(C)=O | CC=NN(C)S(=O)(=O)N(O)C(C)=O | true | CCCC(C)C(C)(C)C(C)C(C)C | 209.227 | 45.1553 | -0.5936 | 5 | 1 | 24 | 90.28 | |
CC12OC1C1=CSC(N)=C1C2(C)N | CC1(N)c2c(csc2N)C2OC21C | false | CC1CCC2C1C(C)(C)C1(C)CC21 | c1scc2c1CC1OC21 | 196.275 | 52.5018 | 1.3478 | 4 | 2 | 25 | 64.57 |
CC1=CC=C2C1=COC1=C2C=NS1 | Cc1ccc2c3cnsc3occ1-2 | false | CC1CCC2C1CCC1CCCC12 | c1cc2coc3sncc3c-2c1 | 189.239 | 53.245 | 3.30252 | 3 | 0 | 20 | 26.03 |
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