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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)NCS(=O)(=O)C1(CO1)C=C | C=CC1(S(=O)(=O)CNC(N)=S)CO1 | false | CCC1(C(C)(C)CCC(C)C)CC1 | C1CO1 | 222.291 | 52.5879 | -0.8956 | 4 | 2 | 23 | 84.72 |
CCOC(OC)C1=NSC(C=C)=N1 | C=Cc1nc(C(OC)OCC)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1ncsn1 | 200.263 | 51.376 | 1.8626 | 5 | 0 | 25 | 44.24 |
ON1CC2C3C4CC2(CC34)NC1=S | ON1CC2C3C4CC2(CC43)NC1=S | false | CC1CC2C3C4CC2(CC1C)CC43 | S=C1NCC2C3C4CC2(CC43)N1 | 196.275 | 50.1512 | 0.5903 | 2 | 2 | 25 | 35.5 |
CNN(C=O)C1=C(C)C(Cl)=C(C)N1 | CNN(C=O)c1[nH]c(C)c(Cl)c1C | false | CCC(CC)C1CC(C)C(C)C1C | c1cc[nH]c1 | 201.657 | 52.8794 | 1.38214 | 2 | 2 | 25 | 48.13 |
COC(COCC=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(COCC=O)OC | false | CCCCCC(CC)C(C)(C)CC | 208.235 | 46.7968 | -0.2673 | 5 | 0 | 25 | 69.67 | |
O=CC1=C(SC=C1)N1CCNC1=O | O=Cc1ccsc1N1CCNC1=O | false | CCC1CCCC1C1CCCC1C | O=C1NCCN1c1cccs1 | 196.231 | 50.4512 | 1.0902 | 3 | 1 | 21 | 49.41 |
CC1=C(OC2=CN=NC=N2)SC=C1 | Cc1ccsc1Oc1cnncn1 | false | CC1CCCC1CC1CCCCC1 | c1csc(Oc2cnncn2)c1 | 193.231 | 48.957 | 2.03382 | 5 | 0 | 20 | 47.9 |
O=CN=C1C=CON1C1=NSC=C1 | O=CN=c1ccon1-c1ccsn1 | false | CCCC1CCCC1C1CCCC1 | N=c1ccon1-c1ccsn1 | 195.203 | 45.334 | 0.5839 | 5 | 0 | 18 | 60.39 |
CC1(C)CC23CC1C(C2)S(=O)(=O)O3 | CC1(C)CC23CC1C(C2)S(=O)(=O)O3 | true | CC1(C)CC23CC1C(C2)C(C)(C)C3 | O=S1(=O)OC23CCC(C2)C1C3 | 202.275 | 47.6458 | 1.2937 | 3 | 0 | 27 | 43.37 |
CN1C=C(Cl)C2=C1C=COC(=O)C2 | Cn1cc(Cl)c2c1C=COC(=O)C2 | false | CC1CCCC2C(C)CC(C)C2C1 | O=C1Cc2cc[nH]c2C=CO1 | 197.621 | 49.253 | 1.7485 | 3 | 0 | 21 | 31.23 |
CC(C)(C)CC1=CNC(=S)NOC1 | CC(C)(C)CC1=CNC(=S)NOC1 | true | CC1CCCC(CC(C)(C)C)CC1 | S=C1NC=CCON1 | 200.307 | 56.9764 | 1.7158 | 2 | 2 | 29 | 33.29 |
O=C1CCOCCC2=NNC(S2)=N1 | O=C1CCOCCC2=NNC(=N1)S2 | false | CC1CCCCCC2CCC(C1)C2 | O=C1CCOCCC2=NNC(=N1)S2 | 199.235 | 50.6567 | 0.3293 | 5 | 1 | 22 | 63.05 |
CC(CN)N1CC(C)N(N=C)C1=S | C=NN1C(=S)N(C(C)CN)CC1C | false | CCC(C)C1CC(C)C(CC)C1C | S=C1NCCN1 | 200.311 | 58.6704 | 0.2402 | 3 | 1 | 29 | 44.86 |
O=C1NN=C2C3OS(=O)(=O)C3NC12 | O=C1NN=C2C1NC1C2OS1(=O)=O | false | CC1CCC2C1CC1C2CC1(C)C | O=C1NN=C2C1NC1C2OS1(=O)=O | 203.179 | 40.0822 | -2.5013 | 6 | 2 | 18 | 96.86 |
CC1=CNS(=O)(=O)C1C(CO)C#C | C#CC(CO)C1C(C)=CNS1(=O)=O | false | CCC(CC)C1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 201.247 | 49.0093 | -0.5665 | 3 | 2 | 24 | 66.4 |
NC1(CNN=C)C=CCOS1(=O)=O | C=NNCC1(N)C=CCOS1(=O)=O | false | CCCCC1(C)CCCCC1(C)C | O=S1(=O)CC=CCO1 | 205.239 | 48.4819 | -1.2372 | 6 | 2 | 24 | 93.78 |
CC(CCNS(=O)(=O)NN)=CCO | CC(=CCO)CCNS(=O)(=O)NN | false | CCCC(C)CCCC(C)(C)CC | 209.271 | 49.7054 | -1.3872 | 4 | 4 | 28 | 104.45 | |
CN1CC2(O)C(N)CC2(N)S1(=O)=O | CN1CC2(O)C(N)CC2(N)S1(=O)=O | true | CC1CC2(C)C(C)CC2(C)C1(C)C | O=S1(=O)NCC2CCC21 | 207.255 | 46.0104 | -2.6213 | 5 | 3 | 26 | 109.65 |
NC1C2COC1C1(CC21)S(N)(=O)=O | NC1C2COC1C1(S(N)(=O)=O)CC21 | false | CC1C2CCC1C1(C(C)(C)C)CC21 | C1OC2CC1C1CC21 | 204.251 | 45.1506 | -1.6105 | 4 | 2 | 25 | 95.41 |
CC(=C)S(=O)(=O)C(=N)N1C=CC=N1 | C=C(C)S(=O)(=O)C(=N)n1cccn1 | false | CC(C)C(C)(C)C(C)C1CCCC1 | c1cn[nH]c1 | 199.235 | 49.0855 | 0.61437 | 5 | 1 | 22 | 75.81 |
O=CC12CC1C1CCN1CS2(=O)=O | O=CC12CC1C1CCN1CS2(=O)=O | true | CCC12CC1C1CCC1CC2(C)C | O=S1(=O)CN2CCC2C2CC21 | 201.247 | 45.7998 | -0.5958 | 4 | 0 | 24 | 54.45 |
CCC1CC2CC3=C(N12)C(C)=NS3 | CCC1CC2Cc3snc(C)c3N12 | false | CCC1CC2CC3CCC(C)C3C12 | c1nsc2c1N1CCC1C2 | 194.303 | 55.518 | 2.36492 | 3 | 0 | 27 | 16.13 |
CC=C1CN(N)C(=S)NC=CC1C | CC=C1CN(N)C(=S)NC=CC1C | true | CCC1CC(C)C(C)CCCC1C | C=C1CC=CNC(=S)NC1 | 197.307 | 58.6881 | 1.1463 | 2 | 2 | 28 | 41.29 |
OC1CON=CC1CC1=CC=NS1 | OC1CON=CC1Cc1ccns1 | false | CC1CCCCC1CC1CCCC1 | C1=NOCCC1Cc1ccns1 | 198.247 | 49.7588 | 0.6787 | 5 | 1 | 23 | 54.71 |
CNC(C#C)C(C)OC1=CN=CS1 | C#CC(NC)C(C)Oc1cncs1 | false | CCC(CC)C(C)CC1CCCC1 | c1cscn1 | 196.275 | 53.8847 | 1.1316 | 4 | 1 | 25 | 34.15 |
CN1OC(C)=C(C1=N)C1=NSC=C1 | Cc1on(C)c(=N)c1-c1ccsn1 | false | CC1CC(C)C(C2CCCC2)C1C | N=c1[nH]occ1-c1ccsn1 | 195.247 | 49.3787 | 1.52949 | 5 | 1 | 22 | 54.81 |
O=S1(=O)CC(CCCCC2CO2)C1 | O=S1(=O)CC(CCCCC2CO2)C1 | true | CC1(C)CC(CCCCC2CC2)C1 | O=S1(=O)CC(CCCCC2CO2)C1 | 204.291 | 50.3518 | 0.9902 | 3 | 0 | 29 | 46.67 |
CN=C1NCCC2(C)NC2S1(=O)=O | CN=C1NCCC2(C)NC2S1(=O)=O | true | CCC1CCCC2(C)CC2C1(C)C | N=C1NCCC2NC2S1(=O)=O | 203.267 | 50.2272 | -0.9317 | 4 | 2 | 26 | 80.47 |
CC1CCC2N(CCO)C1S2(=O)=O | CC1CCC2N(CCO)C1S2(=O)=O | true | CCCC1C2CCC(C)C1C2(C)C | O=S1(=O)C2CCCC1N2 | 205.279 | 48.6856 | -0.2088 | 4 | 1 | 28 | 57.61 |
CS(=O)(=O)CNCC1=CC=CC1=C | C=C1C=CC=C1CNCS(C)(=O)=O | false | CC1CCCC1CCCC(C)(C)C | C=C1C=CC=C1 | 199.275 | 54.0765 | 0.6305 | 3 | 1 | 26 | 46.17 |
CC(C=O)=CCC1=C(C)C(N)=NS1 | CC(C=O)=CCc1snc(N)c1C | false | CCC(C)CCC1CCC(C)C1C | c1cnsc1 | 196.275 | 54.7884 | 1.72142 | 4 | 1 | 25 | 55.98 |
CC=C1C(C)S(=O)(=O)NC1(C)C=O | CC=C1C(C)S(=O)(=O)NC1(C)C=O | true | CCC1C(C)C(C)(C)CC1(C)CC | C=C1CNS(=O)(=O)C1 | 203.263 | 49.7435 | 0.2118 | 3 | 1 | 26 | 63.24 |
CN1CC2=CSC(N=CN=C1)=C2N | CN1C=NC=Nc2scc(c2N)C1 | false | CC1CCCCC2CCC(C1)C2C | C1=NC=Nc2cc(cs2)CN1 | 194.263 | 56.8424 | 1.4638 | 5 | 1 | 23 | 53.98 |
CCNC1=C(SC=C1)C1=NNC=N1 | CCNc1ccsc1-c1nc[nH]n1 | false | CCCC1CCCC1C1CCCC1 | c1csc(-c2nc[nH]n2)c1 | 194.263 | 53.8594 | 1.965 | 4 | 2 | 23 | 53.6 |
CC1CC2C(=O)C1NC1=C2SC=N1 | CC1CC2C(=O)C1Nc1ncsc12 | false | CC1CC2C(C)C1CC1CCCC12 | O=C1C2CCC1c1scnc1N2 | 194.259 | 51.0537 | 1.6297 | 4 | 1 | 23 | 41.99 |
CC(O)C1=C2C3CN3C=NC2=CS1 | CC(O)c1scc2c1C1CN1C=N2 | false | CC(C)C1CCC2CCC3CC3C21 | C1=Nc2cscc2C2CN12 | 194.259 | 52.5518 | 1.8315 | 4 | 1 | 23 | 35.6 |
CC1=C(SC(N)=C1)C(N)C(C)(C)N | Cc1cc(N)sc1C(N)C(C)(C)N | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | c1ccsc1 | 199.323 | 58.6632 | 1.37582 | 4 | 3 | 30 | 78.06 |
CC(C#CC1=NC(C)=NS1)C(C)=O | CC(=O)C(C)C#Cc1nc(C)ns1 | false | CC1CCC(CCC(C)C(C)C)C1 | c1ncsn1 | 194.259 | 51.369 | 1.42312 | 4 | 0 | 23 | 42.85 |
O=C1CN2CCCC3=CSC=C3C12 | O=C1CN2CCCc3cscc3C12 | false | CC1CC2CCCC3CCCC3C12 | O=C1CN2CCCc3cscc3C12 | 193.271 | 51.961 | 1.6201 | 3 | 0 | 24 | 20.31 |
CCC=CNS(=O)(=O)C(C)(O)C#C | C#CC(C)(O)S(=O)(=O)NC=CCC | false | CCCCCC(C)(C)C(C)(C)CC | 203.263 | 50.9433 | 0.1712 | 3 | 2 | 26 | 66.4 | |
CN1N=CC=CC1CCS(O)(=O)=O | CN1N=CC=CC1CCS(=O)(=O)O | false | CC1CCCCC1CCC(C)(C)C | C1=CCNN=C1 | 204.251 | 50.2156 | 0.1203 | 4 | 1 | 25 | 69.97 |
CC1C=CC2C3CN3CS(=O)(=O)N12 | CC1C=CC2C3CN3CS(=O)(=O)N12 | true | CC1CCC2C3CC3CC(C)(C)C12 | O=S1(=O)CN2CC2C2C=CCN21 | 200.263 | 48.5098 | -0.3996 | 3 | 0 | 25 | 40.39 |
CNN1N=CC(Cl)=C1CC=C(C)C | CNn1ncc(Cl)c1CC=C(C)C | false | CCC1CCC(C)C1CCC(C)C | c1cn[nH]c1 | 199.685 | 55.6567 | 2.2185 | 3 | 1 | 27 | 29.85 |
CC1=COC=C(NC(N)=S)C1=NN | Cc1cocc(NC(N)=S)c1=NN | false | CCC1C(C)CCCC1CC(C)C | N=c1ccocc1 | 198.251 | 53.6035 | 0.01792 | 4 | 3 | 23 | 89.57 |
CC1COC=C(NC(=S)NO1)C#N | CC1COC=C(C#N)NC(=S)NO1 | false | CCC1CCCC(C)CCC(C)C1 | S=C1NC=COCCON1 | 199.235 | 49.0644 | 0.16578 | 4 | 2 | 22 | 66.31 |
CC=CC1NC(=N)C2=C1SC(=O)N2 | CC=CC1NC(=N)c2[nH]c(=O)sc21 | false | CCCC1CC(C)C2CC(C)CC12 | N=C1NCc2sc(=O)[nH]c21 | 195.247 | 52.4591 | 0.98217 | 3 | 3 | 22 | 68.74 |
OS(=O)(=O)C1(CO1)C1OCCC=C1 | O=S(=O)(O)C1(C2C=CCCO2)CO1 | false | CC(C)(C)C1(C2CCCCC2)CC1 | C1=CC(C2CO2)OCC1 | 206.219 | 43.7286 | -0.0542 | 4 | 1 | 23 | 76.13 |
C1C2=CSC=C2C2C3NC3CC=C12 | C1=C2Cc3cscc3C2C2NC2C1 | false | C1CC2CC3CCC4CC4C3C2C1 | C1=C2Cc3cscc3C2C2NC2C1 | 189.283 | 54.1757 | 2.0583 | 2 | 1 | 24 | 21.94 |
C=CC12CC=CS(=O)(=O)NC1CO2 | C=CC12CC=CS(=O)(=O)NC1CO2 | true | CCC12CCCC(C)(C)CC1CC2 | O=S1(=O)C=CCC2OCC2N1 | 201.247 | 48.4805 | 0.1468 | 3 | 1 | 24 | 55.4 |
CCC=NNCS(=O)(=O)CCC#N | CCC=NNCS(=O)(=O)CCC#N | true | CCCCCCC(C)(C)CCCC | 203.267 | 50.8025 | 0.25778 | 5 | 1 | 26 | 82.32 | |
OC1C(NC1=O)C1=C2COC2=NS1 | O=C1NC(c2snc3c2CO3)C1O | false | CC1CC(C2CCC3CCC32)C1C | O=C1CC(c2snc3c2CO3)N1 | 198.203 | 43.3365 | -0.4327 | 5 | 2 | 19 | 71.45 |
CCOCON=CNC1=CSC=C1 | CCOCON=CNc1ccsc1 | false | CCCCCCCCC1CCCC1 | c1ccsc1 | 200.263 | 54.0117 | 2.1139 | 4 | 1 | 25 | 42.85 |
CN1CC=C(C#C)C2=C1C(N)=NS2 | C#CC1=CCN(C)c2c(N)nsc21 | false | CCC1CCC(C)C2C(C)CCC12 | C1=Cc2sncc2NC1 | 191.259 | 56.6064 | 1.1917 | 4 | 1 | 22 | 42.15 |
CC#CC1=C(N(O)C(=O)S1)C(C)=O | CC#Cc1sc(=O)n(O)c1C(C)=O | false | CCCC1CC(C)C(C)C1C(C)C | O=c1[nH]ccs1 | 197.215 | 48.32 | 0.7211 | 5 | 1 | 20 | 59.3 |
CC(O)C(=C)C1=CC(C)S(=O)(=O)C1 | C=C(C1=CC(C)S(=O)(=O)C1)C(C)O | false | CC(C)C(C)C1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 202.275 | 52.1526 | 0.6667 | 3 | 1 | 27 | 54.37 |
CC1C(O)C=C(CS1(=O)=O)N=CN | CC1C(O)C=C(N=CN)CS1(=O)=O | false | CCCC1CC(C)C(C)C(C)(C)C1 | O=S1(=O)CC=CCC1 | 204.251 | 50.018 | -0.9649 | 4 | 2 | 25 | 92.75 |
CN=C1C2CC2C(=N)N1S(C)(=O)=O | CN=C1C2CC2C(=N)N1S(C)(=O)=O | true | CCC1C2CC2C(C)C1C(C)(C)C | N=C1NC(=N)C2CC12 | 201.251 | 49.3655 | -0.09673 | 4 | 1 | 24 | 73.59 |
OC1=CSC2=C1C=CN(C=C)C2=O | C=Cn1ccc2c(O)csc2c1=O | false | CCC1CCC2C(C)CCC2C1C | O=c1[nH]ccc2ccsc12 | 193.227 | 54.1368 | 1.8691 | 4 | 1 | 20 | 42.23 |
COS(=O)(=O)NC1=CC(=O)C=NN1 | COS(=O)(=O)Nc1cc(=O)cn[nH]1 | false | CCC(C)(C)CC1CCCC(C)C1 | O=c1cc[nH]nc1 | 205.195 | 44.4092 | -0.927 | 5 | 2 | 20 | 101.15 |
OC1=CSC2=C1CC(=C)CC(=O)N2 | C=C1CC(=O)Nc2scc(O)c2C1 | false | CC1CC(C)CC2C(C)CCC2C1 | C=C1CC(=O)Nc2sccc2C1 | 195.243 | 52.0745 | 1.8946 | 3 | 2 | 22 | 49.33 |
CN(C1CC1(O)C=C)C1=CSC=N1 | C=CC1(O)CC1N(C)c1cscn1 | false | CCC1(C)CC1C(C)C1CCCC1 | c1nc(NC2CC2)cs1 | 196.275 | 54.0688 | 1.2687 | 4 | 1 | 25 | 36.36 |
CNN=C(CNC1=CSC=N1)C=O | CNN=C(C=O)CNc1cscn1 | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 198.251 | 53.1624 | 0.3293 | 6 | 2 | 23 | 66.38 |
CC(C=O)S(=O)(=O)NC(=N)C(N)=O | CC(C=O)S(=O)(=O)NC(=N)C(N)=O | true | CCC(C)C(C)(C)CC(C)C(C)C | 207.211 | 44.5026 | -2.04423 | 5 | 3 | 22 | 130.18 | |
CNC1C2CC3C2NC(=S)NCC13 | CNC1C2CNC(=S)NC3C2CC13 | false | CCC1C2CCC(C)CC3C1CC23 | S=C1NCC2CC3CC2C3N1 | 197.307 | 55.4591 | -0.3134 | 2 | 3 | 28 | 36.09 |
C=C1NC(=S)NCC(=O)C2CC1O2 | C=C1NC(=S)NCC(=O)C2CC1O2 | true | CC1CCC(C)C2CC(C2)C(C)C1 | C=C1NC(=S)NCC(=O)C2CC1O2 | 198.247 | 51.1614 | -0.2956 | 3 | 2 | 23 | 50.36 |
CC=C(CCN1CC1)C1=NSN=C1 | CC=C(CCN1CC1)c1cnsn1 | false | CCC(CCC1CC1)C1CCCC1 | C=C(CCN1CC1)c1cnsn1 | 195.291 | 54.617 | 1.6471 | 4 | 0 | 26 | 28.79 |
CCC1=CSN=C1C=CCCCN | CCc1csnc1C=CCCCN | false | CCCCCCC1CCCC1CC | c1cnsc1 | 196.319 | 58.8144 | 2.4576 | 3 | 1 | 29 | 38.91 |
CCC1C=CC2=C1OC(C#C)=C2Cl | C#Cc1oc2c(c1Cl)C=CC2CC | false | CCC1CC2C(CC)CCC2C1C | C1=Cc2ccoc2C1 | 192.645 | 53.719 | 3.4347 | 1 | 0 | 22 | 13.14 |
CN1C(CN)CC(=N)N(C=O)C1=S | CN1C(=S)N(C=O)C(=N)CC1CN | false | CCC1CC(C)C(CC)C(C)C1C | N=C1CCNC(=S)N1 | 200.267 | 53.4501 | -0.63023 | 4 | 2 | 25 | 73.42 |
ONC(=S)NOC1=CC=C(S1)C=C | C=Cc1ccc(ONC(=S)NO)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 216.287 | 55.6939 | 1.5382 | 4 | 3 | 21 | 53.52 |
NC1C2C(N)CCC12OS(N)(=O)=O | NC1CCC2(OS(N)(=O)=O)C(N)C12 | false | CC1CCC2(CC(C)(C)C)C(C)C12 | C1CC2CC2C1 | 207.255 | 45.598 | -1.9765 | 5 | 3 | 26 | 121.43 |
NC1CC(=CC1=C)C#CS(N)(=O)=O | C=C1C=C(C#CS(N)(=O)=O)CC1N | false | CC1CC(CCC(C)(C)C)CC1C | C=C1C=CCC1 | 198.247 | 50.6986 | -0.5506 | 3 | 2 | 23 | 86.18 |
OC1(CCC=CC(=O)S1(=O)=O)C#N | N#CC1(O)CCC=CC(=O)S1(=O)=O | false | CCC1(C)CCCCC(C)C1(C)C | O=C1C=CCCCS1(=O)=O | 201.203 | 42.8636 | -0.51002 | 5 | 1 | 20 | 95.23 |
CCC12NS(=O)(=O)C(CC1C)C2N | CCC12NS(=O)(=O)C(CC1C)C2N | true | CCC12CC(C)(C)C(CC1C)C2C | O=S1(=O)NC2CCC1C2 | 204.295 | 50.6219 | -0.1961 | 3 | 2 | 29 | 72.19 |
CCC1=C2SC(CCO)=NC2=NO1 | CCc1onc2nc(CCO)sc12 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2nocc2s1 | 198.247 | 49.8488 | 1.3815 | 5 | 1 | 23 | 59.15 |
COC1=C(CNC(N)=S)CNC1C | COC1=C(CNC(N)=S)CNC1C | true | CCC1C(C)CCC1CCC(C)C | C1=CCNC1 | 201.295 | 56.2878 | -0.2882 | 3 | 3 | 28 | 59.31 |
CCOCC1CC(=C)NS(=O)(=O)O1 | C=C1CC(COCC)OS(=O)(=O)N1 | false | CCCCC1CC(C)CC(C)(C)C1 | C=C1CCOS(=O)(=O)N1 | 207.251 | 47.1785 | 0.1599 | 4 | 1 | 26 | 64.63 |
CC1C=CC2CC22CS(=O)(=O)NN12 | CC1C=CC2CC23CS(=O)(=O)NN13 | false | CC1CCC2CC23CC(C)(C)CC13 | O=S1(=O)CC23CC2C=CCN3N1 | 200.263 | 48.2015 | -0.1466 | 3 | 1 | 25 | 49.41 |
CNN=C1SC=C2C=CC(C)ON12 | CNN=c1scc2n1OC(C)C=C2 | false | CCCC1CCC2CCC(C)CC12 | N=c1scc2n1OCC=C2 | 197.263 | 52.0077 | 0.4286 | 5 | 1 | 24 | 38.55 |
CC12CCC(CC(O)CC1)S2(=O)=O | CC12CCC(O)CC(CC1)S2(=O)=O | false | CC1CCC2(C)CCC(C1)C2(C)C | O=S1(=O)C2CCCCC1CC2 | 204.291 | 50.2046 | 0.8671 | 3 | 1 | 29 | 54.37 |
CNCC1=CS(=O)(=O)C(=C)OC1=O | C=C1OC(=O)C(CNC)=CS1(=O)=O | false | CCCC1CC(C)(C)C(C)CC1C | C=C1OC(=O)C=CS1(=O)=O | 203.219 | 46.1615 | -0.4675 | 5 | 1 | 22 | 72.47 |
CC1=C2N=CSC2=C(CCCN)N1 | Cc1[nH]c(CCCN)c2scnc12 | false | CCCCC1CC(C)C2CCCC12 | c1nc2c[nH]cc2s1 | 195.291 | 56.0831 | 1.82412 | 3 | 2 | 26 | 54.7 |
COS(=O)(=O)N1CC11CC(N)C=C1 | COS(=O)(=O)N1CC12C=CC(N)C2 | false | CCC(C)(C)C1CC12CCC(C)C2 | C1=CC2(CC1)CN2 | 204.251 | 47.0982 | -0.7808 | 4 | 1 | 25 | 72.4 |
CNC(=S)N(N=C)C1C=CCC1C | C=NN(C(=S)NC)C1C=CCC1C | false | CCC(C)C(CC)C1CCCC1C | C1=CCCC1 | 197.307 | 59.7547 | 1.3729 | 2 | 1 | 28 | 27.63 |
CC(C)(CO)OC1=CSN=C1C=C | C=Cc1nscc1OC(C)(C)CO | false | CCC1CCCC1CC(C)(C)CC | c1cnsc1 | 199.275 | 53.9978 | 1.9358 | 4 | 1 | 26 | 42.35 |
CC1OC1C1C=CNC(=S)NC=C1 | CC1OC1C1C=CNC(=S)NC=C1 | true | CC1CCCC(C2CC2C)CCC1 | S=C1NC=CC(C2CO2)C=CN1 | 196.275 | 54.9744 | 0.895 | 2 | 2 | 25 | 36.59 |
CN1C2CS(=O)(=O)NC2C(O)C1=O | CN1C(=O)C(O)C2NS(=O)(=O)CC21 | false | CC1C(C)C2CC(C)(C)CC2C1C | O=C1CC2NS(=O)(=O)CC2N1 | 206.223 | 43.2753 | -2.5105 | 4 | 2 | 23 | 86.71 |
CC1CC(O)=CC2=C(C=CS2)C1C | CC1CC(O)=Cc2sccc2C1C | false | CC1CC(C)C(C)C2CCCC2C1 | C1=Cc2sccc2CCC1 | 194.299 | 57.1208 | 3.7903 | 2 | 1 | 27 | 20.23 |
CC1COC=C(O1)N(C)S(C)(=O)=O | CC1COC=C(N(C)S(C)(=O)=O)O1 | false | CC1CCCC(C(C)C(C)(C)C)C1 | C1=COCCO1 | 207.251 | 47.1888 | 0.112 | 4 | 0 | 26 | 55.84 |
O=C1CN=C2N1C(=O)C=CS2(=O)=O | O=C1C=CS(=O)(=O)C2=NCC(=O)N12 | false | CC1CCC2C1C(C)CCC2(C)C | O=C1C=CS(=O)(=O)C2=NCC(=O)N12 | 200.175 | 42.2148 | -1.3467 | 5 | 0 | 17 | 83.88 |
CC(CS(=O)(=O)NC=O)(C=C)C=C | C=CC(C)(C=C)CS(=O)(=O)NC=O | false | CCCC(C)(C)CC(C)(CC)CC | 203.263 | 51.4875 | 0.4405 | 3 | 1 | 26 | 63.24 | |
CC1CNC2=C(CC(N)C1)N=CS2 | CC1CNc2scnc2CC(N)C1 | false | CC1CCC2CCCC2CC(C)C1 | c1nc2c(s1)NCCCCC2 | 197.307 | 56.0641 | 1.4646 | 4 | 2 | 28 | 50.94 |
C=C(C#C)C12CC3CN1C2S3(=O)=O | C#CC(=C)C12CC3CN1C2S3(=O)=O | false | CCC(C)C12CC3CC1C2C3(C)C | O=S1(=O)C2CC3C1N3C2 | 195.243 | 48.5228 | -0.243 | 3 | 0 | 22 | 37.15 |
CC1=CCC2=NN=CC12NC(N)=S | CC1=CCC2=NN=CC12NC(N)=S | true | CC(C)CC12CCCC1CCC2C | C1=CC2C=NN=C2C1 | 194.263 | 56.9531 | 0.3488 | 3 | 2 | 23 | 62.77 |
CC1(CN)C=NN2C(O)=CSC2=N1 | CC1(CN)C=NN2C(O)=CSC2=N1 | true | CCC1(C)CCC2C(C)CCC2C1 | C1=CN2N=CCN=C2S1 | 198.251 | 53.5282 | 0.4649 | 6 | 2 | 23 | 74.21 |
CCC1C=CC2=C1C1=CSN=C1C2 | CCC1C=CC2=C1c1csnc1C2 | false | CCC1CCC2CC3CCCC3C12 | C1=CC2=C(C1)c1csnc1C2 | 189.283 | 55.659 | 3.0488 | 2 | 0 | 24 | 12.89 |
C=CS(=O)(=O)C1CCNC(=N)C1=O | C=CS(=O)(=O)C1CCNC(=N)C1=O | true | CCC(C)(C)C1CCCC(C)C1C | N=C1NCCCC1=O | 202.235 | 48.2582 | -0.54703 | 4 | 2 | 23 | 87.09 |
NCC12CC3NC1C3NNS2(=O)=O | NCC12CC3NC1C3NNS2(=O)=O | true | CCC12CC3CC1C3CCC2(C)C | O=S1(=O)NNC2C3CC1C2N3 | 204.255 | 46.0933 | -2.7658 | 5 | 4 | 25 | 96.25 |
CC(NS(=O)(=O)C#N)=NC=CC=O | CC(=NC=CC=O)NS(=O)(=O)C#N | false | CCCCCC(C)CC(C)(C)CC | 201.207 | 45.9815 | -0.48212 | 5 | 1 | 20 | 99.39 | |
CC=C1C2OC2C2CN2C(=S)N1N | CC=C1C2OC2C2CN2C(=S)N1N | true | CCC1C(C)C(C)C2CC2C2CC12 | C=C1NC(=S)N2CC2C2OC12 | 197.263 | 51.5364 | -0.184 | 3 | 1 | 24 | 44.8 |
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