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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)=CCN1SC(NC1=N)=NO | CC(C)=CCn1sc(=NO)[nH]c1=N | false | CCC1CC(C)C(CCC(C)C)C1 | N=c1[nH]sc(=N)[nH]1 | 200.267 | 49.2949 | 0.61327 | 5 | 3 | 25 | 77.16 |
O=C1SC=C2N1CC21C=CC2OC12 | O=c1scc2n1CC21C=CC2OC21 | false | CC1CCC2C1CC21CCC2CC21 | O=c1scc2n1CC21C=CC2OC21 | 193.227 | 48.058 | 0.4984 | 4 | 0 | 20 | 34.53 |
CC1=CC2=C(CC(NC2=O)=NO)S1 | Cc1cc2c(s1)CC(=NO)NC2=O | false | CCC1CC(C)C2CC(C)CC2C1 | N=C1Cc2sccc2C(=O)N1 | 196.231 | 49.4477 | 1.13012 | 4 | 2 | 21 | 61.69 |
N=C1NC(=S)NC=NC2=CSC1=C2 | N=C1NC(=S)NC=Nc2csc1c2 | false | CC1CCCC2CCC(C2)C(C)C1 | N=C1NC(=S)NC=Nc2csc1c2 | 210.287 | 58.1691 | 1.21097 | 4 | 3 | 19 | 60.27 |
NC1CNC2=CON=C2OS1(=O)=O | NC1CNc2conc2OS1(=O)=O | false | CC1CCC2CCCC2CC1(C)C | O=S1(=O)CCNc2conc2O1 | 205.195 | 42.5159 | -0.9065 | 7 | 2 | 20 | 107.45 |
CC(CC1=NC(CCO)=NS1)C=O | CC(C=O)Cc1nc(CCO)ns1 | false | CCCC1CCC(CC(C)CC)C1 | c1ncsn1 | 200.263 | 49.6308 | 0.4504 | 5 | 1 | 25 | 63.08 |
CCC(C1NC1C(N)=O)S(C)(=O)=O | CCC(C1NC1C(N)=O)S(C)(=O)=O | true | CCC(C1CC1C(C)C)C(C)(C)C | C1CN1 | 206.267 | 48.8289 | -1.3647 | 4 | 2 | 27 | 99.17 |
C=C1CC=CC1C1CNC(=S)NN1 | C=C1CC=CC1C1CNC(=S)NN1 | true | CC1CCC(C2CCCC2C)CC1 | C=C1CC=CC1C1CNC(=S)NN1 | 195.291 | 57.0471 | 0.4696 | 2 | 3 | 26 | 36.09 |
COC(CC1=CSN=C1C#N)C=O | COC(C=O)Cc1csnc1C#N | false | CCC(CC)CC1CCCC1CC | c1cnsc1 | 196.231 | 47.394 | 0.77118 | 5 | 0 | 21 | 62.98 |
CC1C(N)CC11OC=NNS1(=O)=O | CC1C(N)CC12OC=NNS2(=O)=O | false | CC1CC2(CCCCC2(C)C)C1C | O=S1(=O)NN=COC12CCC2 | 205.239 | 46.1199 | -1.0573 | 5 | 2 | 24 | 93.78 |
CN1N=NC2=C1C(CC2)S(C)(=O)=O | Cn1nnc2c1C(S(C)(=O)=O)CC2 | false | CC1CCC2CCC(C(C)(C)C)C12 | C1Cc2nn[nH]c2C1 | 201.251 | 46.9088 | -0.153 | 5 | 0 | 24 | 64.85 |
S=C1NCCOCCC2CC2NN1 | S=C1NCCOCCC2CC2NN1 | true | CC1CCCCCCC2CC2CC1 | S=C1NCCOCCC2CC2NN1 | 201.295 | 54.2031 | -0.2361 | 3 | 3 | 28 | 45.32 |
CC12CCC(NS(=O)(=O)O1)C1OC21 | CC12CCC(NS(=O)(=O)O1)C1OC12 | false | CC1(C)CC2CCC(C)(C1)C1CC21 | O=S1(=O)NC2CCC(O1)C1OC21 | 205.235 | 43.2285 | -0.4605 | 4 | 1 | 24 | 67.93 |
ON=C1N(O)CC2=C(SC=C2)C1=O | O=C1C(=NO)N(O)Cc2ccsc21 | false | CCC1C(C)CC2CCCC2C1C | N=C1NCc2ccsc2C1=O | 198.203 | 45.2005 | 0.9233 | 5 | 2 | 19 | 73.13 |
CC(N)C(=C)C(=NO)N(C)C(N)=S | C=C(C(=NO)N(C)C(N)=S)C(C)N | false | CCC(C(C)C(C)C)C(C)C(C)C | 202.283 | 56.5593 | -0.1471 | 4 | 3 | 27 | 87.87 | |
CCC1COC(=N)N=CNS1(=O)=O | CCC1COC(=N)N=CNS1(=O)=O | true | CCC1CCC(C)CCCC1(C)C | N=C1N=CNS(=O)(=O)CCO1 | 205.239 | 48.3052 | -0.32233 | 4 | 2 | 24 | 91.61 |
ClC1=C2COC(=CC=C)N2SC1=O | C=CC=C1OCc2c(Cl)c(=O)sn21 | false | CCCC1CCC2C(C)C(C)CC12 | C=C1OCc2cc(=O)sn21 | 215.661 | 52.848 | 2.0778 | 4 | 0 | 19 | 31.23 |
CC(=O)CS(=O)(=O)CNN=CCO | CC(=O)CS(=O)(=O)CNN=CCO | true | CCCCCCC(C)(C)CC(C)C | 208.239 | 48.0483 | -1.4846 | 6 | 2 | 25 | 95.83 | |
CCCC1CCC1C1=CNC=C1Cl | CCCC1CCC1c1c[nH]cc1Cl | false | CCCC1CCC1C1CCCC1C | c1cc(C2CCC2)c[nH]1 | 197.709 | 56.1757 | 3.9618 | 0 | 1 | 29 | 15.79 |
CC1CCC(OS(=O)(=O)CO)C1N | CC1CCC(OS(=O)(=O)CO)C1N | true | CCC(C)(C)CC1CCC(C)C1C | C1CCCC1 | 209.267 | 47.252 | -0.5916 | 5 | 2 | 28 | 89.62 |
CNC1=C(SC(=O)N1C=N)N1CC1 | CNc1c(N2CC2)sc(=O)n1C=N | false | CCC1C(C)CC(C2CC2)C1CC | O=c1[nH]cc(N2CC2)s1 | 198.251 | 54.5204 | 0.22667 | 6 | 2 | 23 | 60.89 |
CC1C=CS(=O)(=O)C2CCC1CC2 | CC1C=CS(=O)(=O)C2CCC1CC2 | true | CC1CCC(C)(C)C2CCC1CC2 | O=S1(=O)C=CCC2CCC1CC2 | 200.303 | 52.9698 | 2.1234 | 2 | 0 | 29 | 34.14 |
OC1COS(=O)(=O)C2N3C=NCC123 | O=S1(=O)OCC(O)C23CN=CN2C31 | false | CC1CCC(C)(C)C2C3CCCC132 | O=S1(=O)OCCC23CN=CN2C31 | 204.207 | 42.5956 | -1.8703 | 6 | 1 | 21 | 78.97 |
NC1CCNC2=C(O)C(NC1)=NS2 | NC1CCNc2snc(c2O)NC1 | false | CC1CCCC2CCC(CC1)C2C | c1c2nsc1NCCCCN2 | 200.267 | 53.3506 | 0.4035 | 6 | 4 | 25 | 83.2 |
CC(N)C1OCC2=C1SN=C2C#C | C#Cc1nsc2c1COC2C(C)N | false | CCC1CCC2C(C(C)C)CCC12 | c1nsc2c1COC2 | 194.259 | 51.2284 | 1.0429 | 4 | 1 | 23 | 48.14 |
CNC(=S)N(C=C)C(C#C)C1CO1 | C#CC(C1CO1)N(C=C)C(=S)NC | false | CCC(C)C(CC)C(CC)C1CC1 | C1CO1 | 196.275 | 56.0547 | 0.3368 | 2 | 1 | 25 | 27.8 |
CC1CCOC(O1)C1=CC=C(O)S1 | CC1CCOC(c2ccc(O)s2)O1 | false | CC1CCCC(C2CCC(C)C2)C1 | c1csc(C2OCCCO2)c1 | 200.259 | 49.8408 | 2.2777 | 4 | 1 | 25 | 38.69 |
CC1CN(C(N)=S)C(C)(C#N)C1C | CC1CN(C(N)=S)C(C)(C#N)C1C | true | CCC1(C)C(C)C(C)CC1C(C)C | C1CCNC1 | 197.307 | 55.8374 | 1.10008 | 2 | 1 | 28 | 53.05 |
NC(=S)N(N=CCO)C(=C)CC#C | C#CCC(=C)N(N=CCO)C(N)=S | false | CCCCC(C(C)C)C(C)CCC | 197.263 | 56.7922 | 0.0471 | 3 | 2 | 24 | 61.85 | |
CC1CC(=O)NC1=NC1=NC=CS1 | CC1CC(=O)NC1=Nc1nccs1 | false | CC1CC(C)C(CC2CCCC2)C1 | O=C1CCC(=Nc2nccs2)N1 | 195.247 | 51.1327 | 1.3291 | 4 | 1 | 22 | 54.35 |
CCC1=CNC(S1)=NNCCCN | CCc1c[nH]c(=NNCCCN)s1 | false | CCCCCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 200.311 | 55.2848 | 0.3927 | 4 | 3 | 29 | 66.2 |
CCCC1=CN=C(CC#C)S1(=O)=O | C#CCC1=NC=C(CCC)S1(=O)=O | false | CCCC1CCC(CCC)C1(C)C | O=S1(=O)C=CN=C1 | 197.259 | 52.7958 | 1.4781 | 3 | 0 | 24 | 46.5 |
CCS(=O)(=O)N(NC)C1COC=C1 | CCS(=O)(=O)N(NC)C1C=COC1 | false | CCC(C1CCCC1)C(C)(C)CC | C1=COCC1 | 206.267 | 49.2395 | -0.315 | 4 | 1 | 27 | 58.64 |
CC1=NOS(=O)(=O)OCCC=CC1 | CC1=NOS(=O)(=O)OCCC=CC1 | true | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)OCCC=CCC=NO1 | 205.235 | 47.4398 | 0.9903 | 5 | 0 | 24 | 64.96 |
N=C1N=NNC2=C1SC1=C2CCC1 | N=c1nn[nH]c2c3c(sc12)CCC3 | false | CC1CCCC2C1CC1CCCC12 | N=c1nn[nH]c2c3c(sc12)CCC3 | 192.247 | 49.6454 | 0.98757 | 4 | 2 | 21 | 65.42 |
COC(C)C(O)C(C)OS(C)(=O)=O | COC(C)C(O)C(C)OS(C)(=O)=O | true | CCC(C)C(C)C(C)CC(C)(C)C | 212.267 | 47.8686 | -0.2531 | 5 | 1 | 29 | 72.83 | |
CC(=C)C1=C(CC#N)CS(=O)(=O)O1 | C=C(C)C1=C(CC#N)CS(=O)(=O)O1 | false | CCCC1CC(C)(C)CC1C(C)C | O=S1(=O)CC=CO1 | 199.231 | 46.9418 | 1.09028 | 4 | 0 | 22 | 67.16 |
CNC1=NC(=NC)C(=O)OC=C1Cl | CN=c1nc(NC)c(Cl)coc1=O | false | CCC1CC(CC)C(C)CCC1C | N=c1ncccoc1=O | 201.613 | 48.8167 | 0.2604 | 5 | 1 | 21 | 67.49 |
CNN1C2CC2C(NC1=S)C#CC | CC#CC1NC(=S)N(NC)C2CC12 | false | CCCC1CC(C)C(CC)C2CC12 | S=C1NCC2CC2N1 | 195.291 | 55.7654 | 0.0913 | 2 | 2 | 26 | 27.3 |
NCC1C2=C(NCC1=C)SC(O)=C2 | C=C1CNc2sc(O)cc2C1CN | false | CCC1C(C)CCC2CC(C)CC21 | C=C1CNc2sccc2C1 | 196.275 | 55.4089 | 1.4777 | 4 | 3 | 25 | 58.28 |
CC1(O)CC2CC3=CSC=C3C12C | CC1(O)CC2Cc3cscc3C21C | false | CC1(C)CC2CC3CCCC3C21C | c1scc2c1CC1CCC21 | 194.299 | 54.1058 | 2.3328 | 2 | 1 | 27 | 20.23 |
C=C(C=O)C12NC1C(=N)NS2(=O)=O | C=C(C=O)C12NC1C(=N)NS2(=O)=O | true | CCC(C)C12CC1C(C)CC2(C)C | N=C1NS(=O)(=O)C2NC12 | 201.207 | 44.6409 | -1.68013 | 5 | 3 | 20 | 109.03 |
CCNC(=S)NN=CC(=NO)C#C | C#CC(C=NNC(=S)NCC)=NO | false | CCCC(C)CCCC(CC)CC | 198.251 | 55.9569 | -0.0804 | 4 | 3 | 23 | 69.01 | |
NN=C1CC(=NN1)C1=CSC=C1Cl | NN=C1CC(c2cscc2Cl)=NN1 | false | CCC1CCC(C2CCCC2C)C1 | N=C1CC(c2ccsc2)=NN1 | 214.681 | 55.2411 | 1.3711 | 4 | 2 | 20 | 62.77 |
ON1CCC(NS1(=O)=O)=NC1CC1 | O=S1(=O)NC(=NC2CC2)CCN1O | false | CC1CCC(CC2CC2)CC1(C)C | O=S1(=O)NCCC(=NC2CC2)N1 | 205.239 | 45.622 | -0.5234 | 4 | 2 | 24 | 82 |
NC(=N)C=CC=C1COCS1(=O)=O | N=C(N)C=CC=C1COCS1(=O)=O | false | CC(C)CCCC1CCCC1(C)C | C=C1COCS1(=O)=O | 202.235 | 48.8759 | -0.23503 | 4 | 2 | 23 | 93.24 |
CC12CN=C(C#N)N1C(=S)NN=C2 | CC12C=NNC(=S)N1C(C#N)=NC2 | false | CCC1CCC2(C)CCCC(C)C12 | S=C1NN=CC2CN=CN12 | 193.235 | 52.3847 | -0.14332 | 4 | 1 | 20 | 63.78 |
O=S1(=O)CC2CC(COC3CC13)N2 | O=S1(=O)CC2CC(COC3CC31)N2 | false | CC1(C)CC2CC(CCC3CC31)C2 | O=S1(=O)CC2CC(COC3CC31)N2 | 203.263 | 47.2605 | -0.6972 | 4 | 1 | 26 | 55.4 |
CNN=CC1=C(C)SC(O)=C1C=C | C=Cc1c(O)sc(C)c1C=NNC | false | CCCCC1C(C)CC(C)C1CC | c1ccsc1 | 196.275 | 57.4655 | 1.95842 | 4 | 2 | 25 | 44.62 |
CN1C2CC2COC=NOS1(=O)=O | CN1C2CC2COC=NOS1(=O)=O | true | CC1C2CC2CCCCCC1(C)C | O=S1(=O)NC2CC2COC=NO1 | 206.223 | 44.1068 | -0.4584 | 5 | 0 | 23 | 68.2 |
O=C1SNC(OC2CC2CC#N)=N1 | N#CCC1CC1Oc1nc(=O)s[nH]1 | false | CCCC1CC1CC1CCC(C)C1 | O=c1nc(OC2CC2)[nH]s1 | 197.219 | 45.4877 | 0.51238 | 5 | 1 | 20 | 78.77 |
CC(=O)CC1=C(C=C)C(Cl)=C(N)N1 | C=Cc1c(CC(C)=O)[nH]c(N)c1Cl | false | CCC1C(CC(C)C)CC(C)C1C | c1cc[nH]c1 | 198.653 | 54.6911 | 2.0248 | 2 | 2 | 24 | 58.88 |
CN1CC1C=CS(=O)(=O)C(=C)C#N | C=C(C#N)S(=O)(=O)C=CC1CN1C | false | CCC(C)C(C)(C)CCC1CC1C | C1CN1 | 198.247 | 49.2308 | 0.26618 | 4 | 0 | 23 | 60.94 |
O=C1NC2(CC2)CC(=O)S(=O)(=O)N1 | O=C1NC2(CC2)CC(=O)S(=O)(=O)N1 | true | CC1CC2(CC2)CC(C)C(C)(C)C1 | O=C1NC2(CC2)CC(=O)S(=O)(=O)N1 | 204.207 | 42.1762 | -0.9217 | 4 | 2 | 21 | 92.34 |
CC12OC11CCNC1C1=CSC=C21 | CC12OC13CCNC3c1cscc12 | false | CC12CC13CCCC3C1CCCC12 | c1scc2c1C1NCCC13OC23 | 193.271 | 50.8477 | 1.7803 | 3 | 1 | 24 | 24.56 |
CNC(C)CN=CN(C=O)C(N)=S | CNC(C)CN=CN(C=O)C(N)=S | true | CCC(C)CCCC(CC)C(C)C | 202.283 | 56.5691 | -0.6754 | 4 | 2 | 27 | 70.72 | |
CS(=O)(=O)C1OCC11OCC(=C)O1 | C=C1COC2(COC2S(C)(=O)=O)O1 | false | CC1CCC2(CCC2C(C)(C)C)C1 | C=C1COC2(COC2)O1 | 206.219 | 43.4918 | -0.3559 | 5 | 0 | 23 | 61.83 |
OC1CCC2(OCS(=O)(=O)C12)C#N | N#CC12CCC(O)C1S(=O)(=O)CO2 | false | CCC12CCC(C)C1C(C)(C)CC2 | O=S1(=O)COC2CCCC21 | 203.219 | 42.2446 | -0.82542 | 5 | 1 | 22 | 87.39 |
CNN1SC=C(C(CN)C=C)C1=O | C=CC(CN)c1csn(NC)c1=O | false | CCC1CCC(C(CC)CC)C1C | O=c1ccs[nH]1 | 199.279 | 55.8561 | 0.3114 | 5 | 2 | 26 | 60.05 |
CS(=O)(=O)NC(=O)CC1=NOC=C1 | CS(=O)(=O)NC(=O)Cc1ccon1 | false | CC(CC1CCCC1)CC(C)(C)C | c1cnoc1 | 204.207 | 43.1935 | -0.7071 | 5 | 1 | 21 | 89.27 |
NC(=S)N1CC23OCC(CC2=N1)O3 | NC(=S)N1CC23OCC(CC2=N1)O3 | true | CC(C)C1CC2CC3CCC2(C3)C1 | C1OC23CNN=C2CC1O3 | 199.235 | 49.0994 | -0.583 | 4 | 1 | 22 | 60.08 |
CCC(=NN)C1=C2CCCC2=NS1 | CCC(=NN)c1snc2c1CCC2 | false | CCC(CC)C1CCC2CCCC21 | c1snc2c1CCC2 | 195.291 | 55.1544 | 1.7046 | 4 | 1 | 26 | 51.27 |
C=C1C=COC(=O)C2NS(=O)(=O)C12 | C=C1C=COC(=O)C2NS(=O)(=O)C12 | true | CC1CCCC(C)C2C1CC2(C)C | C=C1C=COC(=O)C2NS(=O)(=O)C12 | 201.203 | 44.0035 | -0.7167 | 4 | 1 | 20 | 72.47 |
ONC1=NSN=C1C=C1C=CC=C1 | ONc1nsnc1C=C1C=CC=C1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(=Cc2cnsn2)C=C1 | 193.231 | 51.5752 | 1.8486 | 5 | 2 | 20 | 58.04 |
O=C1SC=C2CS(=O)(=O)NC=CN12 | O=c1scc2n1C=CNS(=O)(=O)C2 | false | CC1CCC2CC(C)(C)CCCC12 | O=c1scc2n1C=CNS(=O)(=O)C2 | 218.259 | 49.6685 | -0.229 | 5 | 1 | 19 | 68.17 |
CC1=CC2(CO)C=CCN2C(=S)N1 | CC1=CC2(CO)C=CCN2C(=S)N1 | true | CCC12CCCC1C(C)CC(C)C2 | S=C1NC=CC2C=CCN12 | 196.275 | 55.1535 | 0.3812 | 2 | 2 | 25 | 35.5 |
CC1=CC(CN(N)S(=O)(=O)C1)C=C | C=CC1C=C(C)CS(=O)(=O)N(N)C1 | false | CCC1CC(C)CC(C)(C)C(C)C1 | O=S1(=O)CC=CCCN1 | 202.279 | 52.1242 | 0.254 | 3 | 1 | 27 | 63.4 |
CC1CC1NCC(N)C1=NC=NS1 | CC1CC1NCC(N)c1ncns1 | false | CC(CCC1CC1C)C1CCCC1 | c1nsc(CCNC2CC2)n1 | 198.295 | 52.4091 | 0.5359 | 5 | 2 | 27 | 63.83 |
CN1C2CC(=CC2(C)S1(=O)=O)C#N | CN1C2CC(C#N)=CC2(C)S1(=O)=O | false | CCC1CC2C(C)C(C)(C)C2(C)C1 | O=S1(=O)NC2CC=CC21 | 198.247 | 47.1888 | 0.24258 | 3 | 0 | 23 | 61.17 |
CC(=O)C1=C(SC2=NCCN12)C#C | C#CC1=C(C(C)=O)N2CCN=C2S1 | false | CCC1CC2CCCC2C1C(C)C | C1=CN2CCN=C2S1 | 192.243 | 53.139 | 0.8386 | 4 | 0 | 21 | 32.67 |
CCOS(=O)(=O)CC=C1CCCC1 | CCOS(=O)(=O)CC=C1CCCC1 | true | CCCC(C)(C)CCC1CCCC1 | C=C1CCCC1 | 204.291 | 51.9638 | 1.8531 | 3 | 0 | 29 | 43.37 |
OCC1OCC=C1N1C=CC(Cl)=C1 | OCC1OCC=C1n1ccc(Cl)c1 | false | CCC1CCCC1C1CCC(C)C1 | C1=C(n2cccc2)COC1 | 199.637 | 50.5408 | 1.3735 | 3 | 1 | 23 | 34.39 |
NC(=S)N1CC2CC(O2)C1CC=O | NC(=S)N1CC2CC(O2)C1CC=O | true | CCCC1C2CC(C2)CC1C(C)C | C1NCC2CC1O2 | 200.263 | 51.2384 | -0.3393 | 3 | 1 | 25 | 55.56 |
NN1C2(CS1(=O)=O)CCCCC=C2 | NN1C2(C=CCCCC2)CS1(=O)=O | false | CC1C(C)(C)CC12CCCCCC2 | O=S1(=O)CC2(C=CCCCC2)N1 | 202.279 | 50.1522 | 0.3745 | 3 | 1 | 27 | 63.4 |
C=C1OC=CC1CNC1=CN=NS1 | C=C1OC=CC1CNc1cnns1 | false | CC1CCCC1CCC1CCCC1 | C=C1OC=CC1CNc1cnns1 | 195.247 | 51.2537 | 1.6238 | 5 | 1 | 22 | 47.04 |
CCC(CCO)C1=C(N)C=C(O)S1 | CCC(CCO)c1sc(O)cc1N | false | CCCC(CC)C1CC(C)CC1C | c1ccsc1 | 201.291 | 55.131 | 1.9119 | 4 | 3 | 28 | 66.48 |
S=C1NOC2CC(CO2)=CC2CN12 | S=C1NOC2CC(=CC3CN13)CO2 | false | CC1CCC2CCC(C2)CC2CC12 | S=C1NOC2CC(=CC3CN13)CO2 | 198.247 | 49.7527 | 0.1631 | 3 | 1 | 23 | 33.5 |
CC1NC2C3CNC1C23S(O)(=O)=O | CC1NC2C3CNC1C32S(=O)(=O)O | false | CC1CC2C3CCC1C32C(C)(C)C | C1NC2C3CNC1C32 | 204.251 | 45.946 | -1.4251 | 4 | 3 | 25 | 78.43 |
CC1=C(N)C2=C(S1)C1CC(O1)C2=O | Cc1sc2c(c1N)C(=O)C1CC2O1 | false | CC1CC2C3CC(C3)C(C)C2C1C | O=C1c2ccsc2C2CC1O2 | 195.243 | 50.0299 | 1.66502 | 4 | 1 | 22 | 52.32 |
CC=C1NC(=S)N2OC(C)=NN=C12 | CC=c1[nH]c(=S)n2c1=NN=C(C)O2 | false | CCC1CC(C)C2CC(C)CCC12 | C=c1[nH]c(=S)n2c1=NN=CO2 | 196.235 | 50.2257 | -0.25871 | 5 | 1 | 21 | 54.67 |
CC(=C)C1=NC(CO)=C(S1)C(N)=N | C=C(C)c1nc(CO)c(C(=N)N)s1 | false | CCC1CC(C(C)C)CC1C(C)C | c1cscn1 | 197.263 | 53.7609 | 0.95257 | 4 | 3 | 24 | 82.99 |
C=CCC1C2NNC3=NSN=C3C12 | C=CCC1C2NNc3nsnc3C12 | false | CCCC1C2CCC3CCCC3C12 | C1C2NNc3nsnc3C12 | 194.263 | 51.5004 | 1.1263 | 5 | 2 | 23 | 49.84 |
C=CC1COS(=O)(=O)C(C=O)C1=O | C=CC1COS(=O)(=O)C(C=O)C1=O | true | CCC1CCC(C)(C)C(CC)C1C | O=C1CCOS(=O)(=O)C1 | 204.203 | 43.4178 | -0.7148 | 5 | 0 | 21 | 77.51 |
COC(=C)CNC1=NSC(O)=C1N | C=C(CNc1nsc(O)c1N)OC | false | CCC(C)CCC1CCC(C)C1C | c1cnsc1 | 201.251 | 52.8299 | 1.0029 | 6 | 3 | 24 | 80.4 |
CC1=C(CNN1C(N)=S)C(O)CN | CC1=C(C(O)CN)CNN1C(N)=S | false | CCC(C)C1CCC(C(C)C)C1C | C1=CNNC1 | 202.283 | 54.3883 | -1.3562 | 4 | 4 | 27 | 87.54 |
CC1=CC(CC2=C(Cl)C=NO2)OC1 | CC1=CC(Cc2oncc2Cl)OC1 | false | CC1CCC(CC2CCCC2C)C1 | C1=CC(Cc2ccno2)OC1 | 199.637 | 48.714 | 2.2156 | 3 | 0 | 23 | 35.26 |
O=CC=CC1CC(O1)C1=NSC=C1 | O=CC=CC1CC(c2ccsn2)O1 | false | CCCCC1CC(C2CCCC2)C1 | c1cc(C2CCO2)ns1 | 195.243 | 49.549 | 1.7282 | 4 | 0 | 22 | 39.19 |
CC1=C(N(O)N=N1)C1=CC(O)=CS1 | Cc1nnn(O)c1-c1cc(O)cs1 | false | CC1CCC(C2C(C)CCC2C)C1 | c1csc(-c2cnn[nH]2)c1 | 197.219 | 46.9213 | 1.25792 | 6 | 2 | 20 | 71.17 |
OCC1C(CS1(=O)=O)C1=CNN=C1 | O=S1(=O)CC(c2cn[nH]c2)C1CO | false | CCC1C(C2CCCC2)CC1(C)C | O=S1(=O)CC(c2cn[nH]c2)C1 | 202.235 | 45.9893 | -0.7174 | 4 | 2 | 23 | 83.05 |
NC(=N)C(=CC(=O)NC(N)=S)C#C | C#CC(=CC(=O)NC(N)=S)C(=N)N | false | CCC(CC(C)CC(C)C)C(C)C | 196.235 | 53.7582 | -1.15823 | 3 | 4 | 21 | 104.99 | |
NC(=N)C(=C)N(C1COC1)C(N)=S | C=C(C(=N)N)N(C(N)=S)C1COC1 | false | CC(C)C(C)C(C(C)C)C1CCC1 | C1COC1 | 200.267 | 54.2855 | -0.61953 | 3 | 3 | 25 | 88.36 |
OC(C=O)C1CC11CNNS1(=O)=O | O=CC(O)C1CC12CNNS2(=O)=O | false | CCC(C)C1CC12CCCC2(C)C | O=S1(=O)NNCC12CC2 | 206.223 | 42.967 | -2.2575 | 5 | 3 | 23 | 95.5 |
CCC1C(C)OC2C1C=CS2(=O)=O | CCC1C(C)OC2C1C=CS2(=O)=O | true | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)C=CC2CCOC21 | 202.275 | 49.6658 | 1.3157 | 3 | 0 | 27 | 43.37 |
CN1CC2OC3=C(OC2=N1)SC=C3 | CN1CC2Oc3ccsc3OC2=N1 | false | CC1CC2CC3CCCC3CC2C1 | c1cc2c(s1)OC1=NNCC1O2 | 196.231 | 49.428 | 1.1468 | 5 | 0 | 21 | 34.06 |
NCC1(N)CNC2=C1C(O)=C(O)S2 | NCC1(N)CNc2sc(O)c(O)c21 | false | CCC1(C)CCC2CC(C)C(C)C21 | c1cc2c(s1)NCC2 | 201.251 | 51.0581 | -0.3025 | 6 | 5 | 24 | 104.53 |
CC(=CCS(C)(=O)=O)C=CC1CO1 | CC(C=CC1CO1)=CCS(C)(=O)=O | false | CC(CCC1CC1)CCC(C)(C)C | C1CO1 | 202.275 | 52.3478 | 0.9323 | 3 | 0 | 27 | 46.67 |
OC1=COC2=C1CC(=O)NC(=S)N2 | O=C1Cc2c(O)coc2NC(=S)N1 | false | CC1CC(C)CC2C(C)CCC2C1 | O=C1Cc2ccoc2NC(=S)N1 | 198.203 | 48.4402 | 0.3543 | 4 | 3 | 19 | 74.5 |
CC1CCC(C)(CO1)S(=O)(=O)NN | CC1CCC(C)(S(=O)(=O)NN)CO1 | false | CCC(C)(C)C1(C)CCC(C)CC1 | C1CCOCC1 | 208.283 | 49.2959 | -0.2629 | 4 | 2 | 29 | 81.42 |
CCNC1=C(C)C(=O)N(O)C=C1Cl | CCNc1c(Cl)cn(O)c(=O)c1C | false | CCCC1C(C)CC(C)C(C)C1C | O=c1cccc[nH]1 | 202.641 | 51.7972 | 1.47922 | 4 | 2 | 24 | 54.26 |
OC1=C2SC(C(CC=C2)C=C)=C1Cl | C=CC1CC=Cc2sc1c(Cl)c2O | false | CCC1CCCC2CC1C(C)C2C | C1=Cc2ccc(s2)CC1 | 212.701 | 57.5828 | 3.7936 | 2 | 1 | 22 | 20.23 |
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