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=NS(=O)(=O)C2=NC=NC2=C1O | CC1=NS(=O)(=O)C2=NC=NC2=C1O | true | CC1CC(C)(C)C2CCCC2C1C | O=S1(=O)N=CC=C2N=CN=C21 | 199.191 | 47.6106 | 0.0007 | 5 | 1 | 18 | 91.45 |
CC1=CN=C2C(N)CONC(=S)N12 | Cc1cnc2n1C(=S)NOCC2N | false | CC1CCCC(C)C2C(C)CCC12 | S=C1NOCCc2nccn21 | 198.251 | 50.9761 | -0.14088 | 5 | 2 | 23 | 65.1 |
CC1NC2=C(C=C(C)S2)C2CCC12 | Cc1cc2c(s1)NC(C)C1CCC21 | false | CC1CC2CC(C)C3CCC3C2C1 | c1cc2c(s1)NCC1CCC21 | 193.315 | 57.6057 | 3.36412 | 2 | 1 | 28 | 12.03 |
CC12NS(=O)(=O)COCOC1C2N | CC12NS(=O)(=O)COCOC1C2N | true | CC1C2CCCCC(C)(C)CC12C | O=S1(=O)COCOC2CC2N1 | 208.239 | 44.1279 | -1.6642 | 5 | 2 | 25 | 90.65 |
CC=C1NC(=S)N2C1C(O)C1CN21 | CC=C1NC(=S)N2C1C(O)C1CN12 | false | CCC1CC(C)C2C3CC3C(C)C12 | C=C1NC(=S)N2C1CC1CN12 | 197.263 | 51.6185 | -0.5774 | 3 | 2 | 24 | 38.51 |
CC=C(C)C(=C)C1=NC(C)=C(C)S1 | C=C(C(C)=CC)c1nc(C)c(C)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1cscn1 | 193.315 | 60.053 | 3.73934 | 2 | 0 | 28 | 12.89 |
CNC1C=C(C)N2SC(=O)C(O)=C12 | CNC1C=C(C)n2sc(=O)c(O)c21 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=c1cc2n(s1)C=CC2 | 198.247 | 51.9915 | 0.7503 | 5 | 2 | 23 | 54.26 |
CN1OC(CN(N)C1=S)C1CCN1 | CN1OC(C2CCN2)CN(N)C1=S | false | CC1CC(C2CCC2)CC(C)C1C | S=C1NCC(C2CCN2)ON1 | 202.283 | 52.5351 | -0.9455 | 4 | 2 | 27 | 53.76 |
S=C1NNC23CCCCCC2C3N1 | S=C1NNC23CCCCCC2C3N1 | true | CC1CCC23CCCCCC2C3C1 | S=C1NNC23CCCCCC2C3N1 | 197.307 | 55.0991 | 0.67 | 2 | 3 | 28 | 36.09 |
CNNS(=O)(=O)NC1(C)CCNC1 | CNNS(=O)(=O)NC1(C)CCNC1 | true | CCCC(C)(C)CC1(C)CCCC1 | C1CCNC1 | 208.287 | 50.1426 | -1.7032 | 4 | 4 | 29 | 82.26 |
NC=C1C(NC(=N)S1(=O)=O)=CC#C | C#CC=C1NC(=N)S(=O)(=O)C1=CN | false | CCCC1CC(C)C(C)(C)C1CC | C=C1NC(=N)S(=O)(=O)C1=C | 197.219 | 48.9686 | -0.74363 | 4 | 3 | 20 | 96.04 |
CC(C)C(OS(=O)(=O)CO)C1CN1 | CC(C)C(OS(=O)(=O)CO)C1CN1 | true | CCC(C)(C)CC(C(C)C)C1CC1 | C1CN1 | 209.267 | 47.5073 | -0.721 | 5 | 2 | 28 | 85.54 |
NC1=NC2=C(OCC22CC(=O)O2)S1 | Nc1nc2c(s1)OCC21CC(=O)O1 | false | CC1CC2CCC3(CC(C)C3)C2C1 | O=C1CC2(COc3scnc32)O1 | 198.203 | 44.4084 | 0.2599 | 6 | 1 | 19 | 74.44 |
CCC1(C)C(CO)N1NS(N)(=O)=O | CCC1(C)C(CO)N1NS(N)(=O)=O | true | CCC1C(CC(C)(C)C)C1(C)CC | C1CN1 | 209.271 | 47.6517 | -1.4603 | 4 | 3 | 28 | 95.43 |
CC1(C#C)C(O)C=C(C#C)S1(=O)=O | C#CC1=CC(O)C(C)(C#C)S1(=O)=O | false | CCC1CC(C)C(C)(CC)C1(C)C | O=S1(=O)C=CCC1 | 196.227 | 49.0806 | -0.3153 | 3 | 1 | 21 | 54.37 |
CNCC1(C)NC1(C)CS(O)(=O)=O | CNCC1(C)NC1(C)CS(=O)(=O)O | false | CCCC1(C)CC1(C)CC(C)(C)C | C1CN1 | 208.283 | 50.288 | -0.7858 | 4 | 3 | 29 | 88.34 |
N1C2C=CC1C2C=CC1=CN=CS1 | C(=CC1C2C=CC1N2)c1cncs1 | false | C1CCC(CCC2C3CCC2C3)C1 | C(=CC1C2C=CC1N2)c1cncs1 | 190.271 | 54.4897 | 1.6827 | 3 | 1 | 23 | 24.92 |
CNC=C1C(ON=CS1(=O)=O)C#C | C#CC1ON=CS(=O)(=O)C1=CNC | false | CCCC1C(CC)CCCC1(C)C | C=C1CON=CS1(=O)=O | 200.219 | 48.2605 | -0.5627 | 5 | 1 | 21 | 67.76 |
CCN=C1SC(NC2CC2)=NN1O | CCN=c1sc(NC2CC2)nn1O | false | CCCC1CC(CC2CC2)CC1C | N=c1[nH]nc(NC2CC2)s1 | 200.267 | 50.0372 | 0.6768 | 6 | 2 | 25 | 62.44 |
NC1=CSC2=C1NC(=C2)C#CC#C | C#CC#Cc1cc2scc(N)c2[nH]1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 186.239 | 56.2991 | 1.7963 | 2 | 2 | 19 | 41.81 |
NC1C2CNC(=O)C12C1=CC=NS1 | NC1C2CNC(=O)C12c1ccns1 | false | CC1CCC2C(C)C12C1CCCC1 | O=C1NCC2CC12c1ccns1 | 195.247 | 48.2671 | -0.5322 | 4 | 2 | 22 | 68.01 |
CCC1=CSC2=C1SC(C=C)=C2Cl | C=Cc1sc2c(CC)csc2c1Cl | false | CCC1CC2C(CC)CCC2C1C | c1cc2sccc2s1 | 228.769 | 64.181 | 4.8216 | 2 | 0 | 22 | 0 |
CC=C(C#C)C(CCO)S(N)(=O)=O | C#CC(=CC)C(CCO)S(N)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 203.263 | 51.188 | -0.3946 | 3 | 2 | 26 | 80.39 |
|
CN1N=CC2(C)C(NS(C)(=O)=O)C12 | CN1N=CC2(C)C(NS(C)(=O)=O)C12 | true | CC1CCC2(C)C(CC(C)(C)C)C12 | C1=NNC2CC12 | 203.267 | 49.9175 | -0.7761 | 4 | 1 | 26 | 61.77 |
C=C1C=NOC2C(NS2(=O)=O)C1=O | C=C1C=NOC2C(NS2(=O)=O)C1=O | true | CC1CCCC2C(CC2(C)C)C1C | C=C1C=NOC2C(NS2(=O)=O)C1=O | 202.191 | 43.3555 | -1.2446 | 5 | 1 | 19 | 84.83 |
CC1=C(Cl)C=CN1C1=CCC(=O)O1 | Cc1c(Cl)ccn1C1=CCC(=O)O1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1CC=C(n2cccc2)O1 | 197.621 | 49.161 | 2.19522 | 3 | 0 | 21 | 31.23 |
CCCC(=N)N(C)C(=S)NCC=O | CCCC(=N)N(C)C(=S)NCC=O | true | CCCCC(C)C(C)C(C)CCC | 201.295 | 57.0624 | 0.76897 | 3 | 2 | 28 | 56.19 |
|
CC1=C(OCC11CNS1(=O)=O)C#C | C#CC1=C(C)C2(CNS2(=O)=O)CO1 | false | CCC1CCC2(CCC2(C)C)C1C | O=S1(=O)NCC12C=COC2 | 199.231 | 47.1385 | -0.4044 | 3 | 1 | 22 | 55.4 |
CC1OC2CCC3=C(SN=N3)C2O1 | CC1OC2CCc3nnsc3C2O1 | false | CC1CC2CCC3CCCC3C2C1 | C1OC2CCc3nnsc3C2O1 | 198.247 | 46.391 | 1.2868 | 5 | 0 | 23 | 44.24 |
CC1C(=C)CN(CS1(=O)=O)NC=O | C=C1CN(NC=O)CS(=O)(=O)C1C | false | CCCC1CC(C)C(C)C(C)(C)C1 | C=C1CNCS(=O)(=O)C1 | 204.251 | 48.2945 | -0.72 | 4 | 1 | 25 | 66.48 |
CC=C(C)CCC1=C(O)SC=C1C | CC=C(C)CCc1c(C)csc1O | false | CCC(C)CCC1C(C)CCC1C | c1ccsc1 | 196.315 | 58.4728 | 3.66092 | 2 | 1 | 29 | 20.23 |
CCN1C(C)C(C)C=NNS1(=O)=O | CCN1C(C)C(C)C=NNS1(=O)=O | true | CCC1C(C)C(C)CCCC1(C)C | O=S1(=O)NCCC=NN1 | 205.283 | 51.5535 | 0.1667 | 3 | 1 | 28 | 61.77 |
CC1C(OCC=C)C1C1=NN=NS1 | C=CCOC1C(C)C1c1nnns1 | false | CCCCC1C(C)C1C1CCCC1 | C1CC1c1nnns1 | 197.263 | 49.546 | 1.2376 | 5 | 0 | 24 | 47.9 |
O=S1(=O)NC2C3C2C11CCC3OC1 | O=S1(=O)NC2C3C4CCC1(CO4)C23 | false | CC1(C)CC2C3C4CCC1(CC4)C23 | O=S1(=O)NC2C3C4CCC1(CO4)C23 | 201.247 | 44.5285 | -0.5346 | 3 | 1 | 24 | 55.4 |
NC1=C2C(=O)CC2=C(NC2CC2)S1 | Nc1sc(NC2CC2)c2c1C(=O)C2 | false | CC1CC(CC2CC2)C2CC(C)C12 | O=C1Cc2c1csc2NC1CC1 | 194.259 | 53.4106 | 1.6434 | 4 | 2 | 23 | 55.12 |
CC1OCCNC(=S)N2OCC1=C2 | CC1OCCNC(=S)N2C=C1CO2 | false | CC1CCCCC(C)C2CCC1C2 | S=C1NCCOCC2=CN1OC2 | 200.263 | 51.8887 | 0.4107 | 3 | 1 | 25 | 33.73 |
OC1(CNC(=N)C1)C1=C(Cl)C=NS1 | N=C1CC(O)(c2sncc2Cl)CN1 | false | CC1CCC(C)(C2CCCC2C)C1 | N=C1CC(c2ccns2)CN1 | 217.681 | 51.3672 | 0.95467 | 4 | 3 | 21 | 69 |
NC(=N)C1=C(N=C(S1)C1CC1)C#C | C#Cc1nc(C2CC2)sc1C(=N)N | false | CCC1CC(C2CC2)CC1C(C)C | c1csc(C2CC2)n1 | 191.259 | 53.0401 | 1.28587 | 3 | 2 | 22 | 62.76 |
CN1SC2=NC3=C(OC=C3)C2=C1O | Cn1sc2nc3ccoc3c-2c1O | false | CC1CC2CC3CCCC3C2C1C | c1cc2nc3s[nH]cc-3c2o1 | 194.215 | 49.1438 | 2.0382 | 5 | 1 | 19 | 51.19 |
OC(C=CC1=NSN=C1)C(=O)C#N | N#CC(=O)C(O)C=Cc1cnsn1 | false | CCC(C)C(C)CCC1CCCC1 | c1cnsn1 | 195.203 | 45.5698 | 0.00488 | 6 | 1 | 18 | 86.87 |
NC1=C(CO)C2=C(CCNC=N2)S1 | Nc1sc2c(c1CO)N=CNCC2 | false | CCC1C(C)CC2CCCCCC21 | C1=Nc2ccsc2CCN1 | 197.263 | 54.5129 | 0.6281 | 5 | 3 | 24 | 70.64 |
CNCC1OC(CCCO)S1(=O)=O | CNCC1OC(CCCO)S1(=O)=O | true | CCCCC1CC(CCC)C1(C)C | O=S1(=O)COC1 | 209.267 | 47.8273 | -0.9245 | 5 | 2 | 28 | 75.63 |
CC1(CS(=O)(=O)O1)C1CNCCN1 | CC1(C2CNCCN2)CS(=O)(=O)O1 | false | CC1(C)CC(C)(C2CCCCC2)C1 | O=S1(=O)CC(C2CNCCN2)O1 | 206.267 | 47.9372 | -1.3335 | 5 | 2 | 27 | 67.43 |
CC1CNC2C(O)C2NS(=O)(=O)C1 | CC1CNC2C(O)C2NS(=O)(=O)C1 | true | CC1CCC2C(C)C2CC(C)(C)C1 | O=S1(=O)CCCNC2CC2N1 | 206.267 | 47.672 | -1.7432 | 4 | 3 | 27 | 78.43 |
CC(N)C(CC1=NSN=N1)=C(C)C | CC(C)=C(Cc1nnsn1)C(C)N | false | CC(C)C(CC1CCCC1)C(C)C | c1nnsn1 | 198.295 | 53.4314 | 1.1592 | 5 | 1 | 27 | 64.69 |
CC1=NSC2=C(C)C=C(N12)[N+]([O-])=O | Cc1cc([N+](=O)[O-])n2c(C)nsc12 | false | CC(C)C1CC(C)C2CCC(C)C12 | c1cc2sncn2c1 | 197.219 | 49.1974 | 1.92084 | 5 | 0 | 20 | 60.44 |
OC1C2CC3=C(SC4=C3ON=N4)C12 | OC1C2Cc3c(sc4nnoc34)C12 | false | CC1C2CC3C4CCCC4CC3C12 | C1c2c(sc3nnoc23)C2CC12 | 194.215 | 45.6228 | 0.9147 | 5 | 1 | 19 | 59.15 |
CCC(=CC=CC#C)C1=CN=NS1 | C#CC=CC=C(CC)c1cnns1 | false | CCCCCC(CC)C1CCCC1 | c1csnn1 | 190.271 | 56.15 | 2.5209 | 3 | 0 | 23 | 25.78 |
CC1=CC2C=C3NC(=S)NC3C2C1 | CC1=CC2C=C3NC(=S)NC3C2C1 | true | CC1CC2CC3CC(C)CC3C2C1 | S=C1NC2=CC3C=CCC3C2N1 | 192.287 | 56.0944 | 1.3126 | 1 | 2 | 25 | 24.06 |
NC(=N)C1C2NCC3=C(SC=N3)C12 | N=C(N)C1C2NCc3ncsc3C21 | false | CC(C)C1C2CCC3CCCC3C21 | c1nc2c(s1)C1CC1NC2 | 194.263 | 50.8868 | 0.26427 | 4 | 3 | 23 | 74.79 |
COC1=CC2=CCC=C2NS1(=O)=O | COC1=CC2=CCC=C2NS1(=O)=O | true | CCC1CC2CCCC2CC1(C)C | O=S1(=O)C=CC2=CCC=C2N1 | 199.231 | 47.9305 | 0.6212 | 3 | 1 | 22 | 55.4 |
CCCC1=C(SC(S1)=NN)C1CO1 | CCCc1sc(=NN)sc1C1CO1 | false | CCCC1CC(CC)CC1C1CC1 | N=c1scc(C2CO2)s1 | 216.331 | 54.6344 | 1.6078 | 5 | 1 | 25 | 50.91 |
CNC1(C)C2OC2C2OC2S1(=O)=O | CNC1(C)C2OC2C2OC2S1(=O)=O | true | CCC1(C)C2CC2C2CC2C1(C)C | O=S1(=O)CC2OC2C2OC21 | 205.235 | 43.7065 | -1.1573 | 5 | 1 | 24 | 71.23 |
CCNCC1C(=O)NC2=C1C=CS2 | CCNCC1C(=O)Nc2sccc21 | false | CCCCC1C(C)CC2CCCC21 | O=C1Cc2ccsc2N1 | 196.275 | 54.2334 | 1.3933 | 3 | 2 | 25 | 41.13 |
CC=CS(=O)(=O)C(=O)OC1COC1 | CC=CS(=O)(=O)C(=O)OC1COC1 | true | CCCC(C)(C)C(C)CC1CCC1 | C1COC1 | 206.219 | 44.8218 | 0.4702 | 5 | 0 | 23 | 69.67 |
CN=CN1CC(C(C)C)N(C)C1=S | CN=CN1CC(C(C)C)N(C)C1=S | true | CCCC1CC(C(C)C)C(C)C1C | S=C1NCCN1 | 199.323 | 60.109 | 1.2014 | 2 | 0 | 30 | 18.84 |
CC1=C2C(OC(=C)C2(C)C=O)=NS1 | C=C1Oc2nsc(C)c2C1(C)C=O | false | CCC1(C)C(C)CC2CCC(C)C21 | C=C1Cc2csnc2O1 | 195.243 | 50.035 | 1.81422 | 4 | 0 | 22 | 39.19 |
CC1(C)NS(=O)(=O)C1CNC(N)=S | CC1(C)NS(=O)(=O)C1CNC(N)=S | true | CC(C)CCC1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 223.323 | 54.7106 | -1.1002 | 3 | 3 | 26 | 84.22 |
CC1=NC2=C(O1)C=C(S2)C(O)CN | Cc1nc2sc(C(O)CN)cc2o1 | false | CCC(C)C1CC2CC(C)CC2C1 | c1nc2sccc2o1 | 198.247 | 50.6372 | 1.18982 | 5 | 2 | 23 | 72.28 |
OC12COCCC1N1SC(=N)N=C21 | N=c1nc2n(s1)C1CCOCC21O | false | CC1CC2C3CCCCC3(C)C2C1 | N=c1nc2n(s1)C1CCOCC21 | 199.235 | 44.3285 | -0.41333 | 6 | 2 | 22 | 71.13 |
CCC1=CSC=C1C#CC#CCO | CCc1cscc1C#CC#CCO | false | CCCCCCC1CCCC1CC | c1ccsc1 | 190.267 | 55.4368 | 1.6577 | 2 | 1 | 23 | 20.23 |
NC=NC1=C(O)SC(NCC=O)=C1 | NC=Nc1cc(NCC=O)sc1O | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 199.235 | 52.8769 | 0.683 | 5 | 3 | 22 | 87.71 |
CNC(=S)N1OCC2C1C2C(C)=O | CNC(=S)N1OCC2C(C(C)=O)C21 | false | CCC(C)C1CCC2C(C(C)C)C12 | C1ONC2CC12 | 200.263 | 50.8977 | -0.0585 | 3 | 1 | 25 | 41.57 |
C=CC12CS(=O)(=O)C1NC(C2)C=O | C=CC12CC(C=O)NC1S(=O)(=O)C2 | false | CCC1CC2C(C)(C)CC2(CC)C1 | O=S1(=O)CC2CCNC21 | 201.247 | 47.8095 | -0.5259 | 4 | 1 | 24 | 63.24 |
CS(=O)(=O)C1=CC(=NN=N1)C1CN1 | CS(=O)(=O)c1cc(C2CN2)nnn1 | false | CC(C)(C)C1CCCC(C2CC2)C1 | c1cc(C2CN2)nnn1 | 200.223 | 43.6805 | -1.0806 | 6 | 1 | 21 | 94.75 |
CCC1CC(=C)CN1C1=CSC=N1 | C=C1CC(CC)N(c2cscn2)C1 | false | CCC1CC(C)CC1C1CCCC1 | C=C1CCN(c2cscn2)C1 | 194.303 | 57.296 | 2.688 | 3 | 0 | 27 | 16.13 |
CCC#CCN=CN1SC=NC1=O | CCC#CCN=Cn1scnc1=O | false | CCCCCCCC1CCCC1C | O=c1ncs[nH]1 | 195.247 | 53.198 | 0.5946 | 5 | 0 | 22 | 47.25 |
CC(N)CC(C)(C)OC1=CSC=N1 | CC(N)CC(C)(C)Oc1cscn1 | false | CC(C)CC(C)(C)CC1CCCC1 | c1cscn1 | 200.307 | 55.0874 | 2.0378 | 4 | 1 | 29 | 48.14 |
O=CN1C2C3CC3(C=O)S(=O)(=O)C12 | O=CN1C2C3CC3(C=O)S(=O)(=O)C21 | false | CCC1C2C1C(C)(C)C1(CC)CC21 | O=S1(=O)C2CC2C2NC21 | 201.203 | 41.3008 | -1.4609 | 4 | 0 | 20 | 71.29 |
CCOS(=O)(=O)C1=CN2CC2(C)C1 | CCOS(=O)(=O)C1=CN2CC2(C)C1 | true | CCCC(C)(C)C1CC2CC2(C)C1 | C1=CN2CC2C1 | 203.263 | 48.3568 | 0.6721 | 4 | 0 | 26 | 46.38 |
C=CC1N(C=O)C(C2CN2)S1(=O)=O | C=CC1N(C=O)C(C2CN2)S1(=O)=O | true | CCC1C(CC)C(C)(C)C1C1CC1 | O=S1(=O)CNC1C1CN1 | 202.235 | 46.3865 | -1.3168 | 4 | 1 | 23 | 76.39 |
CNC(=S)N1N=CCCC1=CCO | CNC(=S)N1N=CCCC1=CCO | true | CCCC1CCCCC1C(C)CC | C=C1CCC=NN1 | 199.279 | 56.3915 | 0.4485 | 3 | 2 | 26 | 47.86 |
CC1OC2C(O1)=C(C)C1=C2C=NS1 | CC1=C2OC(C)OC2c2cnsc21 | false | CC1CC2C(C)C3CCCC3C2C1 | C1=C2OCOC2c2cnsc21 | 195.243 | 49.081 | 2.3216 | 4 | 0 | 22 | 31.35 |
CNNS(=O)(=O)C1(CNC1C)C#C | C#CC1(S(=O)(=O)NNC)CNC1C | false | CCCC(C)(C)C1(CC)CCC1C | C1CNC1 | 203.267 | 50.1439 | -1.5961 | 4 | 3 | 26 | 70.23 |
C1C2NC3=CSC=C3C3NCC2C13 | c1scc2c1NC1CC3C2NCC13 | false | C1CC2CC3CC4C3CCC4C2C1 | c1scc2c1NC1CC3C2NCC13 | 192.287 | 54.0704 | 1.8226 | 3 | 2 | 25 | 24.06 |
O=S1(=O)CC(O1)C1CC11CC=NO1 | O=S1(=O)CC(C2CC23CC=NO3)O1 | false | CC1(C)CC(C2CC23CCCC3)C1 | O=S1(=O)CC(C2CC23CC=NO3)O1 | 203.219 | 43.6918 | -0.1202 | 5 | 0 | 22 | 64.96 |
O=C1SN2C=C(OC2=N1)C=CC#N | N#CC=Cc1cn2sc(=O)nc2o1 | false | CCCCC1CC2CC(C)CC2C1 | O=c1nc2occn2s1 | 193.187 | 46.252 | 0.88578 | 6 | 0 | 16 | 71.3 |
C=CC1=COCC=NOS(=O)(=O)C1 | C=CC1=COCC=NOS(=O)(=O)C1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CC=COCC=NO1 | 203.219 | 47.5958 | 0.4187 | 5 | 0 | 22 | 64.96 |
CC1CC#CC2CN2C(=S)NN=C1 | CC1C=NNC(=S)N2CC2C#CC1 | false | CC1CCCC(C)C2CC2CCC1 | S=C1NN=CCCC#CC2CN12 | 193.275 | 56.2767 | 0.5741 | 2 | 1 | 24 | 27.4 |
ClC1=CC=NC2=C1OC=COC2=O | O=C1OC=COc2c(Cl)ccnc21 | false | CC1CCCC2C(C)CCCCC12 | O=C1OC=COc2cccnc21 | 197.577 | 44.4305 | 1.7554 | 4 | 0 | 17 | 48.42 |
CC1N(C1(C)C(=O)NO)S(N)(=O)=O | CC1N(S(N)(=O)=O)C1(C)C(=O)NO | false | CCC(C)C1(C)C(C)C1C(C)(C)C | C1CN1 | 209.227 | 42.7424 | -1.8419 | 4 | 3 | 24 | 112.5 |
CC1(N)CC2C1C(=N)N(O)S2(=O)=O | CC1(N)CC2C1C(=N)N(O)S2(=O)=O | true | CC1C2C(CC2(C)C)C(C)(C)C1C | N=C1NS(=O)(=O)C2CCC12 | 205.239 | 44.7594 | -0.89583 | 5 | 3 | 24 | 107.48 |
CC1(O)CC2=C3C(Cl)=CNC3=C1O2 | CC1(O)Cc2oc1c1[nH]cc(Cl)c21 | false | CC1CCC2C1C1CC2C(C)(C)C1 | c1cc2c3oc(c2[nH]1)CC3 | 197.621 | 48.8495 | 2.1779 | 2 | 2 | 21 | 49.16 |
CC=C(C)C1=C(N=NS1)C(N)CO | CC=C(C)c1snnc1C(N)CO | false | CCC(C)C1CCCC1C(C)CC | c1csnn1 | 199.279 | 53.2482 | 0.9534 | 5 | 2 | 26 | 72.03 |
C1CC2C(N1)=NC=CC1=C2C=NS1 | C1=Cc2sncc2C2CCNC2=N1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Cc2sncc2C2CCNC2=N1 | 191.259 | 53.9437 | 1.6028 | 4 | 1 | 22 | 37.28 |
CC1C(N)C=C2OC3=CSC=C3C12 | CC1C(N)C=C2Oc3cscc3C21 | false | CC1CC2CC3CCCC3C2C1C | C1=C2Oc3cscc3C2CC1 | 193.271 | 52.9104 | 2.085 | 3 | 1 | 24 | 35.25 |
O=CNC(=S)N1C=NC2CC12C#C | C#CC12CC1N=CN2C(=S)NC=O | false | CCCC(C)C1CCC2CC21CC | C1=NC2CC2N1 | 193.231 | 52.0977 | -0.4945 | 3 | 1 | 20 | 44.7 |
NC1=CC=C2SC3=C(NC4CC34)N12 | Nc1ccc2sc3c(n12)NC1CC31 | false | CC1CCC2CC3C4CC4CC3C12 | c1cc2sc3c(n2c1)NC1CC31 | 191.259 | 54.4551 | 1.8644 | 4 | 2 | 22 | 42.46 |
CNCC1=NC=C(O)N1S(C)(=O)=O | CNCc1ncc(O)n1S(C)(=O)=O | false | CCCC1CCC(C)C1C(C)(C)C | c1c[nH]cn1 | 205.239 | 46.8973 | -0.8842 | 6 | 2 | 24 | 84.22 |
CC1=NN(C=N)S(=O)(=O)C1=CC=O | CC1=NN(C=N)S(=O)(=O)C1=CC=O | true | CCCC1C(C)CC(CC)C1(C)C | C=C1C=NNS1(=O)=O | 201.207 | 46.7985 | -0.30243 | 5 | 1 | 20 | 90.66 |
NC(=C)C1=C(O)C=C(O)C(O)=C1Cl | C=C(N)c1c(O)cc(O)c(O)c1Cl | false | CC(C)C1C(C)CC(C)C(C)C1C | c1ccccc1 | 201.609 | 49.6678 | 1.3862 | 4 | 4 | 21 | 86.71 |
NN=C1C2=NSC=C2CCC11CC1 | NN=C1c2nscc2CCC12CC2 | false | CCC1C2CCCC2CCC12CC2 | N=C1c2nscc2CCC12CC2 | 193.275 | 52.8264 | 1.5323 | 4 | 1 | 24 | 51.27 |
NCC1CNS(=O)(=O)C2OC12CN | NCC1CNS(=O)(=O)C2OC12CN | true | CCC1CCC(C)(C)C2CC12CC | O=S1(=O)NCCC2OC21 | 207.255 | 46.1253 | -2.4519 | 5 | 3 | 26 | 110.74 |
CC1CC2CC(C#N)N2S(=O)(=O)N1 | CC1CC2CC(C#N)N2S(=O)(=O)N1 | true | CCC1CC2CC(C)CC(C)(C)C12 | O=S1(=O)NCCC2CCN21 | 201.251 | 45.7795 | -0.42052 | 3 | 1 | 24 | 73.2 |
OC1C2CNN=C2C2=CSC(O)=C12 | Oc1scc2c1C(O)C1CNN=C21 | false | CC1CCC2C3CCCC3C(C)C12 | c1scc2c1CC1CNN=C21 | 196.231 | 48.9733 | 0.4242 | 5 | 3 | 21 | 64.85 |
OC1C2C=NN=C2N2C=CC(Cl)=C12 | OC1c2c(Cl)ccn2C2=NN=CC21 | false | CC1CCC2C3CCCC3C(C)C12 | C1=NN=C2C1Cc1cccn12 | 195.609 | 49.2168 | 1.0507 | 4 | 1 | 19 | 49.88 |
N=C1N(CC#C)SN=C1CC1CC1 | C#CCn1snc(CC2CC2)c1=N | false | CCCC1CCC(CC2CC2)C1C | N=c1[nH]snc1CC1CC1 | 193.275 | 51.2197 | 1.00977 | 4 | 1 | 24 | 41.67 |
CC(N1CC1C#N)C1=NC(=O)NS1 | CC(c1nc(=O)[nH]s1)N1CC1C#N | false | CCC1CC1C(C)C1CCC(C)C1 | O=c1nc(CN2CC2)s[nH]1 | 196.235 | 47.2567 | 0.10018 | 5 | 1 | 21 | 72.55 |
C1OC2COCC2(O1)C1=CSN=N1 | c1snnc1C12COCC1OCO2 | false | C1CCC(C23CCCC2CCC3)C1 | c1snnc1C12COCC1OCO2 | 200.219 | 43.231 | 0.1365 | 6 | 0 | 21 | 53.47 |
CNC1=C(N)C=C(S1)C(N)C(C)=C | C=C(C)C(N)c1cc(N)c(NC)s1 | false | CCC1CC(C(C)C(C)C)CC1C | c1ccsc1 | 197.307 | 60.0205 | 1.9479 | 4 | 3 | 28 | 64.07 |
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