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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=CC1=C(C2CCN2)C(Cl)=CS1 | NN=Cc1scc(Cl)c1C1CCN1 | false | CCCC1CCC(C)C1C1CCC1 | c1cc(C2CCN2)cs1 | 215.709 | 56.4711 | 1.7285 | 4 | 2 | 23 | 50.41 |
CN1OC2CC2(O)C(C=C)S1(=O)=O | C=CC1C2(O)CC2ON(C)S1(=O)=O | false | CCC1C(C)(C)C(C)CC2CC21C | O=S1(=O)CC2CC2ON1 | 205.235 | 45.1076 | -0.7488 | 4 | 1 | 24 | 66.84 |
CCCC1=CC(O)C2=C(C)SC=C12 | CCCC1=CC(O)c2c1csc2C | false | CCCC1CC(C)C2C(C)CCC12 | C1=Cc2cscc2C1 | 194.299 | 56.9008 | 3.28702 | 2 | 1 | 27 | 20.23 |
CNCC1(C)ON(CS1(=O)=O)C=O | CNCC1(C)ON(C=O)CS1(=O)=O | false | CCCC1(C)CC(CC)CC1(C)C | O=S1(=O)CNOC1 | 208.239 | 45.1065 | -1.3021 | 5 | 1 | 25 | 75.71 |
ON=CC12CC(CC=CC1)S2(=O)=O | O=S1(=O)C2CC=CCC1(C=NO)C2 | false | CCCC12CCCCC(C1)C2(C)C | O=S1(=O)C2CC=CCC1C2 | 201.247 | 48.7083 | 0.7223 | 4 | 1 | 24 | 66.73 |
NC(C=C)C1(CO1)C1=CC=C(O)S1 | C=CC(N)C1(c2ccc(O)s2)CO1 | false | CCC(C)C1(C2CCC(C)C2)CC1 | c1csc(C2CO2)c1 | 197.259 | 51.7862 | 1.1925 | 4 | 2 | 24 | 58.78 |
NCC=C1COC(=C)S(=O)(=O)N1O | C=C1OCC(=CCN)N(O)S1(=O)=O | false | CCCC1CCC(C)C(C)(C)C1C | C=C1COC(=C)S(=O)(=O)N1 | 206.223 | 44.7747 | -0.6486 | 5 | 2 | 23 | 92.86 |
CC1ONS(=O)(=O)CC=C(C)C1N | CC1=CCS(=O)(=O)NOC(C)C1N | false | CC1CCC(C)(C)CCC(C)C1C | O=S1(=O)CC=CCCON1 | 206.267 | 49.2019 | -0.4869 | 4 | 2 | 27 | 81.42 |
C=COC=CNS(=O)(=O)CCC=O | C=COC=CNS(=O)(=O)CCC=O | true | CCCCCCC(C)(C)CCCC | 205.235 | 48.0255 | 0.1261 | 4 | 1 | 24 | 72.47 |
|
CC1(C)CCC2CC2NS(=O)(=O)O1 | CC1(C)CCC2CC2NS(=O)(=O)O1 | true | CC1(C)CCC2CC2CC(C)(C)C1 | O=S1(=O)NC2CC2CCCO1 | 205.279 | 48.3485 | 0.7983 | 3 | 1 | 28 | 55.4 |
CCN1CC1(CN=CN)S(C)(=O)=O | CCN1CC1(CN=CN)S(C)(=O)=O | true | CCCCC1(C(C)(C)C)CC1CC | C1CN1 | 205.283 | 52.3682 | -0.9502 | 4 | 1 | 28 | 75.53 |
CCOC1=CC(=O)C(C)(C)S1(=O)=O | CCOC1=CC(=O)C(C)(C)S1(=O)=O | true | CCCC1CC(C)C(C)(C)C1(C)C | O=C1C=CS(=O)(=O)C1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
NC1CC2=C(SC=C2O)C1(O)C=C | C=CC1(O)c2scc(O)c2CC1N | false | CCC1(C)C(C)CC2C(C)CCC21 | c1cc2c(s1)CCC2 | 197.259 | 51.757 | 0.7107 | 4 | 3 | 24 | 66.48 |
NCS(=O)(=O)NN=C1CC=CC1O | NCS(=O)(=O)NN=C1CC=CC1O | true | CCC(C)(C)CCC1CCCC1C | N=C1CC=CC1 | 205.239 | 48.3087 | -1.5012 | 5 | 3 | 24 | 104.78 |
CC(O)=CC1=C2C(O)CC(O1)=C2Cl | CC(O)=Cc1oc2c(Cl)c1C(O)C2 | false | CC(C)CC1CC2CC(C)C1C2C | c1oc2cc1CC2 | 200.621 | 48.6616 | 2.4413 | 3 | 2 | 22 | 53.6 |
CC1C=CCN(C=CC#N)S1(=O)=O | CC1C=CCN(C=CC#N)S1(=O)=O | true | CCCCC1CCCC(C)C1(C)C | O=S1(=O)CC=CCN1 | 198.247 | 48.9808 | 0.61378 | 3 | 0 | 23 | 61.17 |
N#CC1CCN2CC12C1=CC=CS1 | N#CC1CCN2CC12c1cccs1 | false | CCC1CCC2CC12C1CCCC1 | c1csc(C23CCCN2C3)c1 | 190.271 | 51.29 | 1.80248 | 3 | 0 | 23 | 26.8 |
CON1C2CN=CC2=CNNC1=S | CON1C(=S)NNC=C2C=NCC21 | false | CCC1C(C)CCCC2CCCC21 | S=C1NNC=C2C=NCC2N1 | 198.251 | 52.9474 | -0.4206 | 4 | 2 | 23 | 48.89 |
CN(C)S(=O)(=O)C1(O)CC1C=NO | CN(C)S(=O)(=O)C1(O)CC1C=NO | true | CCCC1CC1(C)C(C)(C)C(C)C | C1CC1 | 208.239 | 45.9421 | -0.9537 | 5 | 2 | 25 | 90.2 |
CCC(=C)C1=C2C3CC3CC2=NS1 | C=C(CC)c1snc2c1C1CC1C2 | false | CCC(C)C1CCC2CC3CC3C21 | c1snc2c1C1CC1C2 | 191.299 | 55.991 | 3.2259 | 2 | 0 | 26 | 12.89 |
CC1=CC2NCCON=C2S1(=O)=O | CC1=CC2NCCON=C2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)C=CC2NCCON=C21 | 202.235 | 47.8545 | -0.3795 | 5 | 1 | 23 | 67.76 |
CCC(C)(C=C)C1=C(OC)C=CS1 | C=CC(C)(CC)c1sccc1OC | false | CCC1CCCC1C(C)(CC)CC | c1ccsc1 | 196.315 | 58.711 | 3.6104 | 2 | 0 | 29 | 9.23 |
NCC=CCOC=CC1=CSN=C1 | NCC=CCOC=Cc1cnsc1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 196.275 | 55.2944 | 1.6453 | 4 | 1 | 25 | 48.14 |
ClC1=COC2=C1CC(=C)CC(=O)C2 | C=C1CC(=O)Cc2occ(Cl)c2C1 | false | CC1CC(C)CC2C(C)CCC2C1 | C=C1CC(=O)Cc2occc2C1 | 196.633 | 49.89 | 2.547 | 2 | 0 | 22 | 30.21 |
CCC(N=C1SC=NN1O)C(C)C | CCC(N=c1scnn1O)C(C)C | false | CCC(CC1CCCC1C)C(C)C | N=c1[nH]ncs1 | 201.295 | 51.7685 | 1.5172 | 5 | 1 | 28 | 50.41 |
CON1C2=C(NNC1=N)SC=C2C | CON1C(=N)NNc2scc(C)c21 | false | CCC1C(C)CCC2CCC(C)C21 | N=C1NNc2sccc2N1 | 198.251 | 53.0291 | 1.28919 | 4 | 3 | 23 | 60.38 |
CCON=C1SN(OC)C(C)=C1O | CCON=c1sn(OC)c(C)c1O | false | CCCCC1CC(CC)C(C)C1C | N=c1cc[nH]s1 | 204.251 | 48.4038 | 0.47422 | 6 | 1 | 25 | 55.98 |
CC(C)CCNC1=CC(SN1)=NO | CC(C)CCNc1cc(=NO)s[nH]1 | false | CCC1CCC(CCCC(C)C)C1 | N=c1cc[nH]s1 | 201.295 | 53.9639 | 1.8241 | 4 | 3 | 28 | 60.41 |
CC(O)CN1C(C)CC2=CSN=C12 | CC(O)CN1c2nscc2CC1C | false | CC(C)CC1C(C)CC2CCCC21 | c1snc2c1CCN2 | 198.291 | 54.3068 | 1.2749 | 4 | 1 | 27 | 36.36 |
NC1C(O)C2OC=C3NC(=S)NC123 | NC1C(O)C2OC=C3NC(=S)NC312 | false | CC1CC2CCC3C(C)C(C)C23C1 | S=C1NC2=COC3CCC23N1 | 199.235 | 48.5386 | -1.8551 | 4 | 4 | 22 | 79.54 |
OC(CC1=CSC2=C1C=CO2)C=C | C=CC(O)Cc1csc2occc12 | false | CCC(C)CC1CCC2CCCC21 | c1cc2ccsc2o1 | 194.255 | 53.9988 | 2.5837 | 3 | 1 | 23 | 33.37 |
OC1=C(SC=N1)C(=N)N1CC1C=C | C=CC1CN1C(=N)c1scnc1O | false | CCC1CC1C(C)C1CCCC1C | N=C(c1cncs1)N1CC1 | 195.247 | 51.2985 | 1.04427 | 4 | 2 | 22 | 59.98 |
CCC1=NON(C(=S)N(C)C)C1=O | CCc1non(C(=S)N(C)C)c1=O | false | CCC1CCC(C(C)C(C)C)C1C | O=c1cno[nH]1 | 201.251 | 51.824 | 0.0933 | 5 | 0 | 24 | 51.27 |
CC1(CC(=N)NS1(=O)=O)C(=C)C=O | C=C(C=O)C1(C)CC(=N)NS1(=O)=O | false | CCC(C)C1(C)CC(C)CC1(C)C | N=C1CCS(=O)(=O)N1 | 202.235 | 48.0082 | -0.19943 | 4 | 2 | 23 | 87.09 |
CC1(CON2N=CC(Cl)=C12)OC=O | CC1(OC=O)COn2ncc(Cl)c21 | false | CCCC1(C)CCC2CCC(C)C21 | c1cc2n(n1)OCC2 | 202.597 | 43.185 | 0.3669 | 5 | 0 | 20 | 53.35 |
CN=C1NSC(OC2=CCOC2)=N1 | CN=c1nc(OC2=CCOC2)s[nH]1 | false | CCC1CCC(CC2CCCC2)C1 | N=c1nc(OC2=CCOC2)s[nH]1 | 199.235 | 47.4817 | 0.2946 | 5 | 1 | 22 | 59.5 |
NC1CC2CN2C1C1=CSC(=N)N1 | N=c1[nH]c(C2C(N)CC3CN32)cs1 | false | CC1CCC(C2C(C)CC3CC32)C1 | N=c1[nH]c(C2CCC3CN32)cs1 | 196.279 | 50.3518 | 0.01197 | 4 | 3 | 25 | 68.67 |
CCCON=C(C#C)C1=NN=CS1 | C#CC(=NOCCC)c1nncs1 | false | CCCCCC(CC)C1CCCC1 | c1nncs1 | 195.247 | 51.522 | 1.302 | 5 | 0 | 22 | 47.37 |
CCN1C2CC(C)C2NN(C)C1=S | CCN1C(=S)N(C)NC2C(C)CC21 | false | CCC1C(C)C(C)CC2C(C)CC21 | S=C1NNC2CCC2N1 | 199.323 | 57.2337 | 0.8202 | 2 | 1 | 30 | 18.51 |
CCOS(=O)(=O)C(C)COC(C)=O | CCOS(=O)(=O)C(C)COC(C)=O | true | CCCC(C)(C)C(C)CCC(C)C | 210.251 | 46.6408 | 0.3043 | 5 | 0 | 27 | 69.67 |
|
CCOC=CC(=O)C(C)S(C)(=O)=O | CCOC=CC(=O)C(C)S(C)(=O)=O | true | CCCCCC(C)C(C)C(C)(C)C | 206.263 | 50.0788 | 0.5388 | 4 | 0 | 27 | 60.44 |
|
CC1(CC(O1)C=C)C1=CSNC1=O | C=CC1CC(C)(c2cs[nH]c2=O)O1 | false | CCC1CC(C)(C2CCCC2C)C1 | O=c1[nH]scc1C1CCO1 | 197.259 | 51.9787 | 1.6265 | 3 | 1 | 24 | 42.09 |
O=CC1OC2(CC(C2)S1(=O)=O)C#C | C#CC12CC(C1)S(=O)(=O)C(C=O)O2 | false | CCC1CC2(CC)CC(C2)C1(C)C | O=S1(=O)COC2CC1C2 | 200.215 | 44.4428 | -0.5092 | 4 | 0 | 21 | 60.44 |
CCN1C(C)C(=O)CN=CNC1=S | CCN1C(=S)NC=NCC(=O)C1C | false | CCC1C(C)CCCCC(C)C1C | O=C1CN=CNC(=S)NC1 | 199.279 | 55.9417 | 0.1823 | 3 | 1 | 26 | 44.7 |
NC1(CCC=C)CN2C1=CSC2=N | C=CCCC1(N)Cn2c1csc2=N | false | CCCCC1(C)CC2C(C)CCC21 | N=c1scc2n1CC2 | 195.291 | 53.4601 | 1.16287 | 4 | 2 | 26 | 54.8 |
NC1=CNC(=O)C(=O)C2=CSC=C12 | Nc1c[nH]c(=O)c(=O)c2cscc12 | false | CC1CCC(C)C2CCCC2C1C | O=c1[nH]ccc2cscc2c1=O | 194.215 | 53.1281 | 0.532 | 4 | 2 | 19 | 75.95 |
CC1N2CCC1(N)C1=C2OC=C1Cl | CC1N2CCC1(N)c1c(Cl)coc12 | false | CC1CCC2C3CCC(C)(C3C)C12 | c1cc2c(o1)N1CCC2C1 | 198.653 | 51.0084 | 1.6992 | 3 | 1 | 24 | 42.4 |
CC#CC1(C)CCC(C)OS1(=O)=O | CC#CC1(C)CCC(C)OS1(=O)=O | true | CCCC1(C)CCC(C)CC1(C)C | O=S1(=O)CCCCO1 | 202.275 | 50.5558 | 1.2971 | 3 | 0 | 27 | 43.37 |
CC1=CC2=C(S1)C1C=CC2CC=C1 | Cc1cc2c(s1)C1C=CCC2C=C1 | false | CC1CC2C3CCCC(CC3)C2C1 | C1=CC2C=CC(C1)c1ccsc12 | 188.295 | 57.435 | 3.75342 | 1 | 0 | 25 | 0 |
COS(=O)(=O)C1OC2(CO)CC1C2 | COS(=O)(=O)C1OC2(CO)CC1C2 | true | CCC12CC(C1)C(C(C)(C)CC)C2 | C1OC2CC1C2 | 208.235 | 43.3426 | -0.54 | 5 | 1 | 25 | 72.83 |
C1CC=C2C(C1)OCC1=C2SN=N1 | C1=C2c3snnc3COC2CCC1 | false | C1CCC2C(C1)CCC1CCCC12 | C1=C2c3snnc3COC2CCC1 | 194.259 | 50.314 | 2.0042 | 4 | 0 | 23 | 35.01 |
C=NNC(=O)CN1CCCNC1=S | C=NNC(=O)CN1CCCNC1=S | true | CCCC(C)CC1CCCCC1C | S=C1NCCCN1 | 200.267 | 54.4824 | -0.7016 | 3 | 2 | 25 | 56.73 |
O=C1OC2CC11CC2=CS(=O)(=O)O1 | O=C1OC2CC13CC2=CS(=O)(=O)O3 | false | CC1CC2CC13CC2CC(C)(C)C3 | O=C1OC2CC13CC2=CS(=O)(=O)O3 | 202.187 | 39.9328 | -0.3117 | 5 | 0 | 19 | 69.67 |
OC=C1N=C2N3CC3CN2S1(=O)=O | O=S1(=O)C(=CO)N=C2N3CC3CN21 | false | CCC1CC2C3CC3CC2C1(C)C | C=C1N=C2N3CC3CN2S1(=O)=O | 201.207 | 44.2666 | -0.9575 | 5 | 1 | 20 | 72.98 |
C=CC1=CSC(=N)N1NCC1CN1 | C=Cc1csc(=N)n1NCC1CN1 | false | CCC1CCC(C)C1CCC1CC1 | N=c1sccn1NCC1CN1 | 196.279 | 54.2731 | 0.18737 | 5 | 3 | 25 | 62.75 |
NC1=NC(=CC2=C(O)SN=C12)C#N | N#Cc1cc2c(O)snc2c(N)n1 | false | CCC1CC(C)C2CCC(C)C2C1 | c1cc2csnc2cn1 | 192.203 | 48.2072 | 0.85078 | 6 | 2 | 17 | 95.82 |
CC1=NNC(=S)NNC2(CC12)C=O | CC1=NNC(=S)NNC2(C=O)CC12 | false | CCC12CCC(C)CCC(C)C1C2 | S=C1NN=CC2CC2NN1 | 198.251 | 52.0161 | -0.6978 | 4 | 3 | 23 | 65.52 |
COC1CC1C1=C(C)N=C(S1)C#C | C#Cc1nc(C)c(C2CC2OC)s1 | false | CCC1CC(C)C(C2CC2CC)C1 | c1ncc(C2CC2)s1 | 193.271 | 52.941 | 1.93512 | 3 | 0 | 24 | 22.12 |
NC1CCC2N3SC(=O)C=C3C12O | NC1CCC2n3sc(=O)cc3C12O | false | CC1CC2C3CCC(C)C3(C)C2C1 | O=c1cc2n(s1)C1CCCC21 | 198.247 | 48.7222 | -0.2268 | 5 | 2 | 23 | 68.25 |
CC1C=CN(C1C1CO1)S(N)(=O)=O | CC1C=CN(S(N)(=O)=O)C1C1CO1 | false | CC1CCC(C(C)(C)C)C1C1CC1 | C1=CNC(C2CO2)C1 | 204.251 | 46.7782 | -0.5773 | 3 | 1 | 25 | 75.93 |
C=NN1C2C(N=CNC2=C)S1(=O)=O | C=NN1C2C(=C)NC=NC2S1(=O)=O | false | CCC1C2C(C)CCCC2C1(C)C | C=C1NC=NC2C1NS2(=O)=O | 200.223 | 48.6515 | -0.9127 | 5 | 1 | 21 | 74.13 |
CC1C=CCC=NN=C2OC1=CS2 | CC1C=CCC=NN=C2OC1=CS2 | true | CC1CCCCCCC2CCC1C2 | C1=CCC2=CSC(=NN=CC1)O2 | 194.259 | 55.607 | 2.529 | 4 | 0 | 23 | 33.95 |
CC1CC(=C)CC1S(=O)(=O)C1CC1 | C=C1CC(C)C(S(=O)(=O)C2CC2)C1 | false | CC1CC(C)C(C(C)(C)C2CC2)C1 | C=C1CCC(S(=O)(=O)C2CC2)C1 | 200.303 | 53.2678 | 1.9183 | 2 | 0 | 29 | 34.14 |
N=C1SN=C2OCC(CC#C)NN12 | C#CCC1COc2nsc(=N)n2N1 | false | CCCC1CCC2CCC(C)C2C1 | N=c1snc2n1NCCO2 | 196.235 | 48.0524 | -0.24813 | 6 | 2 | 21 | 62.93 |
CC1OC2=CSC(C(C)=C)=C2C1=C | C=C(C)c1scc2c1C(=C)C(C)O2 | false | CC(C)C1CCC2CC(C)C(C)C21 | C=C1COc2cscc21 | 192.283 | 58.151 | 3.5753 | 2 | 0 | 25 | 9.23 |
CC12C3C(=O)CC(CS1(=O)=O)C23O | CC12C3C(=O)CC(CS1(=O)=O)C32O | false | CC1CC2CC(C)(C)C3(C)C1C23C | O=C1CC2CS(=O)(=O)C3C1C23 | 202.231 | 43.7456 | -0.8766 | 4 | 1 | 23 | 71.44 |
O=C1CC23CNC(=S)N2C2CC3C12 | O=C1CC23CNC(=S)N2C2CC3C12 | true | CC1CC23CCC(C)C2C2CC3C12 | O=C1CC23CNC(=S)N2C2CC3C12 | 194.259 | 50.1797 | -0.0936 | 2 | 1 | 23 | 32.34 |
CC(=C)C(=C(C)C)C1=C(C)N=CS1 | C=C(C)C(=C(C)C)c1scnc1C | false | CC(C)C(C(C)C)C1CCCC1C | c1cscn1 | 193.315 | 59.933 | 3.82102 | 2 | 0 | 28 | 12.89 |
NNC(=S)NC1=C(C#C)C(N)=CS1 | C#Cc1c(N)csc1NC(=S)NN | false | CCC(C)CC1CCC(C)C1CC | c1ccsc1 | 212.303 | 60.2102 | 0.4717 | 4 | 4 | 21 | 76.1 |
CC12CCS(=O)(=O)C(O)(CN1)C2=C | C=C1C2(C)CCS(=O)(=O)C1(O)CN2 | false | CC1C2(C)CCC(C)(C)C1(C)CC2 | C=C1C2CCS(=O)(=O)C1CN2 | 203.263 | 48.9013 | -0.5884 | 4 | 2 | 26 | 66.4 |
OC1C=CN(CC=O)C(=S)NC1=N | N=C1NC(=S)N(CC=O)C=CC1O | false | CCCC1CCC(C)C(C)CC1C | N=C1CC=CNC(=S)N1 | 199.235 | 51.3772 | -0.77273 | 4 | 3 | 22 | 76.42 |
CCN(C(=C)C#C)C(=S)NC(N)=S | C#CC(=C)N(CC)C(=S)NC(N)=S | false | CCC(C)C(CC)C(C)CC(C)C | 213.331 | 62.8721 | 0.5733 | 2 | 2 | 24 | 41.29 |
|
CNC1CCC2=CNSC2=NN=C1 | CNC1C=NN=C2SNC=C2CC1 | false | CCC1CCCC2CCCC2CC1 | C1=NN=C2SNC=C2CCC1 | 196.279 | 56.8184 | 0.8878 | 5 | 2 | 25 | 48.78 |
CCC1C(C=CC)N2C=C(Cl)C=C12 | CC=CC1C(CC)c2cc(Cl)cn21 | false | CCCC1C(CC)C2CC(C)CC12 | c1cc2n(c1)CC2 | 195.693 | 56.325 | 3.7659 | 1 | 0 | 27 | 4.93 |
CN1CCC(=C)C=NN(C=O)C1=S | C=C1C=NN(C=O)C(=S)N(C)CC1 | false | CCC1CCC(C)CCC(C)C1C | C=C1C=NNC(=S)NCC1 | 197.263 | 55.38 | 0.6072 | 3 | 0 | 24 | 35.91 |
NCC1=CCC2(CNC2)NS1(=O)=O | NCC1=CCC2(CNC2)NS1(=O)=O | true | CCC1CCC2(CCC2)CC1(C)C | O=S1(=O)C=CCC2(CNC2)N1 | 203.267 | 49.4106 | -1.5059 | 4 | 3 | 26 | 84.22 |
CC=CC(C(C)N)C1=NSC(=O)S1 | CC=CC(c1nsc(=O)s1)C(C)N | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1scns1 | 216.331 | 57.4654 | 1.5717 | 5 | 1 | 25 | 55.98 |
NN1C(CNC1=S)C1(CO1)C1CO1 | NN1C(=S)NCC1C1(C2CO2)CO1 | false | CC1CCC(C2(C3CC3)CC2)C1C | S=C1NCC(C2(C3CO3)CO2)N1 | 201.251 | 48.8381 | -1.4134 | 4 | 2 | 24 | 66.35 |
CC12OC1S(=O)(=O)N(N)C21CCC1 | CC12OC1S(=O)(=O)N(N)C21CCC1 | true | CC1C(C)(C)C2CC2(C)C12CCC2 | O=S1(=O)NC2(CCC2)C2OC21 | 204.251 | 44.8062 | -0.4568 | 4 | 1 | 25 | 75.93 |
CC1C(CO)CS(=O)(=O)CC1(C)O | CC1C(CO)CS(=O)(=O)CC1(C)O | true | CCC1CC(C)(C)CC(C)(C)C1C | O=S1(=O)CCCCC1 | 208.279 | 49.0174 | -0.5896 | 4 | 2 | 29 | 74.6 |
COC=C1C(CC(=C)S1(=O)=O)C#N | C=C1CC(C#N)C(=COC)S1(=O)=O | false | CCCC1C(CC)CC(C)C1(C)C | C=C1CCC(=C)S1(=O)=O | 199.231 | 46.8718 | 0.94618 | 4 | 0 | 22 | 67.16 |
CC1=CC(=N)N(OC2=CSC=N2)O1 | Cc1cc(=N)n(Oc2cscn2)o1 | false | CC1CC(C)C(CC2CCCC2)C1 | N=c1ccon1Oc1cscn1 | 197.219 | 45.4297 | 1.16759 | 6 | 1 | 20 | 64.04 |
CNC1CC(C)S(=O)(=O)C(C1)C=O | CNC1CC(C)S(=O)(=O)C(C=O)C1 | false | CCC1CC(C)C(C)(C)C(CC)C1 | O=S1(=O)CCCCC1 | 205.279 | 50.3155 | -0.261 | 4 | 1 | 28 | 63.24 |
CC(CNN=C1SNC=N1)=CC=C | C=CC=C(C)CNN=c1nc[nH]s1 | false | CCCC(C)CCCC1CCCC1 | N=c1nc[nH]s1 | 196.279 | 53.9844 | 1.0088 | 4 | 2 | 25 | 53.07 |
NC1C2C(O)C1C1=NNC(=S)NC21 | NC1C2C3=NNC(=S)NC3C1C2O | false | CC1CCC2C(C1)C1C(C)C2C1C | S=C1NN=C2C3CC(C3)C2N1 | 198.251 | 51.0546 | -1.8635 | 4 | 4 | 23 | 82.67 |
NC(=O)N=C1OCC2=CC(Cl)=CN12 | NC(=O)N=C1OCc2cc(Cl)cn21 | false | CC(C)CC1CCC2CC(C)CC12 | N=C1OCc2cccn21 | 199.597 | 46.6474 | 0.9545 | 3 | 1 | 19 | 69.61 |
CC(C)C(=O)C1=NSC2=C1C=CS2 | CC(C)C(=O)c1nsc2sccc12 | false | CC(C)C(C)C1CCC2CCCC21 | c1cc2cnsc2s1 | 211.311 | 56.6655 | 3.1965 | 4 | 0 | 22 | 29.96 |
CNC1=C(Cl)C=C(CNN=C)N1O | C=NNCc1cc(Cl)c(NC)n1O | false | CCCCC1CC(C)C(CC)C1C | c1cc[nH]c1 | 202.645 | 52.5619 | 1.1257 | 5 | 3 | 24 | 61.58 |
CC1N(C)C2CC(C2)N(C)S1(=O)=O | CC1N(C)C2CC(C2)N(C)S1(=O)=O | true | CC1C2CC(C2)C(C)C(C)(C)C1C | O=S1(=O)CNC2CC(C2)N1 | 204.295 | 50.7178 | 0.0704 | 3 | 0 | 29 | 40.62 |
NC1=C2CC(C(=C)CC=C)C2=CS1 | C=CCC(=C)C1Cc2c1csc2N | false | CCCC(C)C1CC2C(C)CCC12 | c1scc2c1CC2 | 191.299 | 59.1304 | 3.1023 | 2 | 1 | 26 | 26.02 |
CC1CCOCCC2=C(Cl)C1=NN2 | CC1CCOCCc2[nH]nc1c2Cl | false | CC1CCCCCC2CCC1C2C | c1c2n[nH]c1CCOCCC2 | 200.669 | 51.1527 | 2.1294 | 2 | 1 | 26 | 37.91 |
C=CC1CCC(CC2=CSN=C2)O1 | C=CC1CCC(Cc2cnsc2)O1 | false | CCC1CCC(CC2CCCC2)C1 | c1nscc1CC1CCCO1 | 195.287 | 53.91 | 2.4192 | 3 | 0 | 26 | 22.12 |
CC=C(CC=CS(=O)(=O)NO)C=C | C=CC(=CC)CC=CS(=O)(=O)NO | false | CCC(CC)CCCC(C)(C)CC | 203.263 | 51.553 | 1.3311 | 3 | 2 | 26 | 66.4 |
|
CC12NCC(C1O)C(=O)NS2(=O)=O | CC12NCC(C(=O)NS1(=O)=O)C2O | false | CC1CC(C)(C)C2(C)CCC1C2C | O=C1NS(=O)(=O)C2CC1CN2 | 206.223 | 42.967 | -2.2575 | 5 | 3 | 23 | 95.5 |
CC1=C2N(C=C1O)S(=O)(=O)NC2=O | Cc1c(O)cn2c1C(=O)NS2(=O)=O | false | CC1CC2C(C(C)CC2(C)C)C1C | O=C1NS(=O)(=O)n2cccc21 | 202.191 | 42.6178 | -0.66158 | 5 | 2 | 19 | 88.4 |
N1C=CC2=C3C=CSC3=CN2N=C1 | C1=Cc2c3ccsc3cn2N=CN1 | false | C1CCC2CC3CCCC3C2CC1 | C1=Cc2c3ccsc3cn2N=CN1 | 189.243 | 55.8747 | 2.0681 | 4 | 1 | 20 | 29.32 |
C=CC1=CC2=C(ONC(=O)CC2)S1 | C=Cc1cc2c(s1)ONC(=O)CC2 | false | CCC1CC2CCC(C)CCC2C1 | O=C1CCc2ccsc2ON1 | 195.243 | 51.5017 | 1.7473 | 3 | 1 | 22 | 38.33 |
CC1OC=CCC(OC=O)S1(=O)=O | CC1OC=CCC(OC=O)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | O=S1(=O)CCC=COC1 | 206.219 | 44.1608 | 0.1803 | 5 | 0 | 23 | 69.67 |
CN1C=CCOS(=O)(=O)NN=C1C | CC1=NNS(=O)(=O)OCC=CN1C | false | CC1CCCCC(C)(C)CCC1C | O=S1(=O)NN=CNC=CCO1 | 205.239 | 48.0195 | -0.3701 | 5 | 1 | 24 | 71 |
C=C1NS(=O)(=O)C2ON=CCOC12 | C=C1NS(=O)(=O)C2ON=CCOC12 | true | CC1CC(C)(C)C2CCCCCC12 | C=C1NS(=O)(=O)C2ON=CCOC12 | 204.207 | 44.3005 | -0.8396 | 5 | 1 | 21 | 76.99 |
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