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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1CC(C)COC2=NSN=C12 | CCN1CC(C)COc2nsnc21 | false | CCC1CC(C)CCC2CCCC21 | C1CNc2nsnc2OC1 | 199.279 | 52.455 | 1.3929 | 5 | 0 | 26 | 38.25 |
O=C1OC2=C(S1)C1C3CCC1C2O3 | O=c1oc2c(s1)C1C3CCC1C2O3 | false | CC1CC2C3CC4CCC3C4C2C1 | O=c1oc2c(s1)C1C3CCC1C2O3 | 196.227 | 45.934 | 1.6484 | 4 | 0 | 21 | 39.44 |
CC1C2CC3=CSN=C3C=NOC12 | CC1C2Cc3csnc3C=NOC12 | false | CC1C2CCCC3CCCC3CC12 | C1=NOC2CC2Cc2csnc21 | 194.259 | 50.939 | 1.6842 | 4 | 0 | 23 | 34.48 |
C1C2ON=CNN=C3NC=C(S3)C12 | C1=NOC2CC2C2=CNC(=NN1)S2 | false | C1CCC2CCC(C2)C2CC2CC1 | C1=NOC2CC2C2=CNC(=NN1)S2 | 196.235 | 50.8524 | 0.3868 | 6 | 2 | 21 | 58.01 |
CC1(CNC2=NN=C(CN)S2)CC1 | CC1(CNc2nnc(CN)s2)CC1 | false | CCC1CCC(CCC2(C)CC2)C1 | c1nnc(NCC2CC2)s1 | 198.295 | 53.6311 | 1.2088 | 5 | 2 | 27 | 63.83 |
CCC1CNCCCNC(=S)N1N | CCC1CNCCCNC(=S)N1N | true | CCC1CCCCCCC(C)C1C | S=C1NCCCNCCN1 | 202.327 | 58.1928 | -0.1915 | 3 | 3 | 31 | 53.32 |
CC(O)C1=NC(CCC2CN2)=NS1 | CC(O)c1nc(CCC2CN2)ns1 | false | CC(C)C1CCC(CCC2CC2)C1 | c1nc(CCC2CN2)ns1 | 199.279 | 50.6545 | 0.4958 | 5 | 2 | 26 | 67.95 |
NCC(CC(N)=O)=CCS(O)(=O)=O | NCC(=CCS(=O)(=O)O)CC(N)=O | false | CCC(CCC(C)(C)C)CC(C)C | 208.239 | 47.3644 | -1.3653 | 4 | 3 | 25 | 123.48 |
|
CCC(CC1=C(O)C=C(O)S1)=CC | CC=C(CC)Cc1sc(O)cc1O | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 198.287 | 55.4006 | 3.0581 | 3 | 2 | 27 | 40.46 |
CCC1C=CC2=C(N)SN(N)C2=N1 | CCC1C=CC2=C(N)SN(N)C2=N1 | true | CCC1CCC2C(C)CC(C)C2C1 | C1=CC2=CSNC2=NC1 | 196.279 | 55.4848 | 0.7411 | 5 | 2 | 25 | 67.64 |
C1C=NOC=NN=CC2=C1SC=C2 | C1=NN=Cc2ccsc2CC=NO1 | false | C1CCCCC2CCCC2CCC1 | C1=NN=Cc2ccsc2CC=NO1 | 193.231 | 53.686 | 1.6688 | 5 | 0 | 20 | 46.31 |
CC1CC(=C(C)O1)S(=O)(=O)N(C)O | CC1=C(S(=O)(=O)N(C)O)CC(C)O1 | false | CC1CC(C)C(C(C)(C)C(C)C)C1 | C1=COCC1 | 207.251 | 46.3333 | 0.6775 | 4 | 1 | 26 | 66.84 |
CN1CC2NCCC1C1=C2C=NS1 | CN1CC2NCCC1c1sncc12 | false | CC1CC2CCCC1C1CCCC21 | c1nsc2c1C1CNC2CCN1 | 195.291 | 52.8457 | 1.164 | 4 | 1 | 26 | 28.16 |
CC(ON=C)OC1=NC=C(S1)C=C | C=Cc1cnc(OC(C)ON=C)s1 | false | CCCC(C)CC1CCC(CC)C1 | c1cscn1 | 198.247 | 52.929 | 2.1431 | 5 | 0 | 23 | 43.71 |
COC1=C(Cl)C=C(OCC(C)=C)S1 | C=C(C)COc1cc(Cl)c(OC)s1 | false | CCC1CC(CCC(C)C)CC1C | c1ccsc1 | 218.705 | 56.19 | 3.365 | 3 | 0 | 24 | 18.46 |
CC12N3CC(C3C(O)S1(=O)=O)C2=O | CC12C(=O)C3CN1C3C(O)S2(=O)=O | false | CC1C2C3CC2C(C)(C3C)C1(C)C | O=C1C2CN3C2CS(=O)(=O)C13 | 203.219 | 42.3226 | -1.6675 | 5 | 1 | 22 | 74.68 |
OS(=O)(=O)C1=CN(C=N1)N1CCC1 | O=S(=O)(O)c1cn(N2CCC2)cn1 | false | CC(C)(C)C1CCC(C2CCC2)C1 | c1cn(N2CCC2)cn1 | 203.223 | 44.6096 | -0.5285 | 5 | 1 | 22 | 75.43 |
OC(C1C=COC1=C)S(=O)(=O)C=O | C=C1OC=CC1C(O)S(=O)(=O)C=O | false | CCC(C)(C)C(C)C1CCCC1C | C=C1CC=CO1 | 204.203 | 44.5321 | -0.4164 | 5 | 1 | 21 | 80.67 |
NC1C2CNS(=O)(=O)C2COC1=C | C=C1OCC2C(CNS2(=O)=O)C1N | false | CC1CCC2C(CCC2(C)C)C1C | C=C1CC2CNS(=O)(=O)C2CO1 | 204.251 | 47.2679 | -1.2246 | 4 | 2 | 25 | 81.42 |
CN=C(C#CC)N1NC=C(Cl)C1=O | CC#CC(=NC)n1[nH]cc(Cl)c1=O | false | CCCC(CC)C1CCC(C)C1C | O=c1cc[nH][nH]1 | 197.625 | 52.2697 | 0.7295 | 3 | 1 | 21 | 50.15 |
C=CC1NC(=S)NOC2CCC1C2 | C=CC1NC(=S)NOC2CCC1C2 | true | CCC1CC(C)CCC2CCC1C2 | S=C1NCC2CCC(C2)ON1 | 198.291 | 55.0684 | 1.119 | 2 | 2 | 27 | 33.29 |
O=C1N=CSN1C=NCC#CC#C | C#CC#CCN=Cn1scnc1=O | false | CCCCCCCC1CCCC1C | O=c1ncs[nH]1 | 191.215 | 51.74 | -0.1822 | 5 | 0 | 18 | 47.25 |
NC1C(C=C)N2CC2C2=C1SN=N2 | C=CC1C(N)c2snnc2C2CN21 | false | CCC1C(C)C2CCCC2C2CC12 | C1CN2CC2c2nnsc21 | 194.263 | 50.2694 | 0.4628 | 5 | 1 | 23 | 54.81 |
CC1CC(CO)C(=O)NC(=S)N1N | CC1CC(CO)C(=O)NC(=S)N1N | true | CCC1CC(C)C(C)C(C)CC1C | O=C1CCCNC(=S)N1 | 203.267 | 51.4219 | -1.0361 | 4 | 3 | 26 | 78.59 |
CC#CC1=C(SC=C1Cl)N(C)N=C | C=NN(C)c1scc(Cl)c1C#CC | false | CCCC1C(C)CCC1C(C)CC | c1ccsc1 | 212.705 | 59.833 | 2.8247 | 3 | 0 | 22 | 15.6 |
CN(CC#N)S(=O)(=O)C1=CC=CC1 | CN(CC#N)S(=O)(=O)C1=CC=CC1 | true | CCCC(C)C(C)(C)C1CCCC1 | C1=CCC=C1 | 198.247 | 49.0028 | 0.61538 | 3 | 0 | 23 | 61.17 |
CC=C1CS(=O)(=O)NOC2CNC12 | CC=C1CS(=O)(=O)NOC2CNC12 | true | CCC1CC(C)(C)CCC2CCC21 | C=C1CS(=O)(=O)NOC2CNC12 | 204.251 | 47.3432 | -0.8623 | 4 | 2 | 25 | 67.43 |
OCCS(=O)(=O)N(CC=C)C1CC1 | C=CCN(C1CC1)S(=O)(=O)CCO | false | CCCC(C1CC1)C(C)(C)CCC | C1CC1 | 205.279 | 50.7976 | -0.0411 | 3 | 1 | 28 | 57.61 |
ON(C=N)C(=S)NN=CC#CC=C | C=CC#CC=NNC(=S)N(O)C=N | false | CCCCCCCC(C)C(C)CC | 196.235 | 54.6079 | 0.33437 | 4 | 3 | 21 | 71.71 |
|
CC12CC3N4CC4C1NC2S3(=O)=O | CC12CC3N4CC4C1NC2S3(=O)=O | true | CC1(C)C2CC3(C)C(CC13)C1CC12 | O=S1(=O)C2NC3C2CC1N1CC31 | 200.263 | 46.6375 | -0.867 | 4 | 1 | 25 | 49.18 |
NC1C(NS(=O)(=O)NO)C=CC1=C | C=C1C=CC(NS(=O)(=O)NO)C1N | false | CCC(C)(C)CC1CCC(C)C1C | C=C1C=CCC1 | 205.239 | 47.0211 | -1.3785 | 4 | 4 | 24 | 104.45 |
C=CC(=N)N1C(C=O)C=NNC1=S | C=CC(=N)N1C(=S)NN=CC1C=O | false | CCC(C)C1C(C)CCCC1CC | S=C1NCC=NN1 | 196.235 | 53.8404 | -0.10693 | 4 | 2 | 21 | 68.55 |
CC1=NC(C#N)C2=C(N)C(=O)SN12 | CC1=NC(C#N)c2c(N)c(=O)sn21 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=c1cc2n(s1)C=NC2 | 194.219 | 49.8524 | 0.33678 | 6 | 1 | 19 | 84.17 |
CC1=C(C=NO)C(=C)N(N)S1(=O)=O | C=C1C(C=NO)=C(C)S(=O)(=O)N1N | false | CCCC1C(C)C(C)C(C)(C)C1C | C=C1C=CS(=O)(=O)N1 | 203.223 | 47.0647 | -0.2468 | 5 | 2 | 22 | 95.99 |
CNC(=S)N(C)C(=S)NCCC#N | CNC(=S)N(C)C(=S)NCCC#N | true | CCCCCC(C)C(C)C(C)CC | 216.335 | 60.2514 | 0.21068 | 3 | 2 | 25 | 51.09 |
|
CN=C1NC2=C(S1)C(CC=O)=CS2 | CN=c1[nH]c2scc(CC=O)c2s1 | false | CCCC1CCC2CC(CC)CC12 | N=c1[nH]c2sccc2s1 | 212.299 | 55.3077 | 1.5628 | 4 | 1 | 21 | 45.22 |
CN(O)S(=O)(=O)NCCC1(N)CC1 | CN(O)S(=O)(=O)NCCC1(N)CC1 | true | CC(C)C(C)(C)CCCC1(C)CC1 | C1CC1 | 209.271 | 47.2414 | -0.9768 | 4 | 3 | 28 | 95.66 |
CC1=NC(=NS1)C1(CCC1)N1CC1 | Cc1nc(C2(N3CC3)CCC2)ns1 | false | CC1CCC(C2(C3CC3)CCC2)C1 | c1nc(C2(N3CC3)CCC2)ns1 | 195.291 | 51.748 | 1.54132 | 4 | 0 | 26 | 28.79 |
NC1=C(N(O)C=C1Cl)C1=CSN=C1 | Nc1c(Cl)cn(O)c1-c1cnsc1 | false | CC1CC(C)C(C2CCCC2)C1C | c1c[nH]c(-c2cnsc2)c1 | 215.665 | 52.1469 | 2.0845 | 5 | 2 | 19 | 64.07 |
CC(C1CCC2=C1N=CS2)C(N)=N | CC(C(=N)N)C1CCc2scnc21 | false | CC(C)C(C)C1CCC2CCCC21 | c1nc2c(s1)CCC2 | 195.291 | 54.2541 | 1.74497 | 3 | 2 | 26 | 62.76 |
ClC1=CSC2=C1OCCCC=CC2 | Clc1csc2c1OCCCC=CC2 | false | CC1CCC2CCCCCCCC12 | C1=CCc2sccc2OCCC1 | 214.717 | 56.902 | 3.6728 | 2 | 0 | 24 | 9.23 |
CN1NC(=O)C2C1C2C1=NSN=C1 | CN1NC(=O)C2C(c3cnsn3)C21 | false | CC1CC(C)C2C1C2C1CCCC1 | O=C1NNC2C1C2c1cnsn1 | 196.235 | 45.8337 | -0.4033 | 5 | 1 | 21 | 58.12 |
CC1=CCN(C1C(=C)C=O)C(N)=S | C=C(C=O)C1C(C)=CCN1C(N)=S | false | CCC(C)C1C(C)CCC1C(C)C | C1=CCNC1 | 196.275 | 56.2404 | 0.6156 | 2 | 1 | 25 | 46.33 |
OC1=C(CCCN2CC2)NC=C1Cl | Oc1c(Cl)c[nH]c1CCCN1CC1 | false | CC1CCC(CCCC2CC2)C1C | c1c[nH]c(CCCN2CC2)c1 | 200.669 | 52.2285 | 1.6219 | 2 | 2 | 26 | 39.03 |
CC1NC2=CC3=C(O)SN=C3C=C12 | CC1Nc2cc3c(O)snc3cc21 | false | CC1CCC2CC3C(C)CC3CC12 | c1snc2cc3c(cc12)NC3 | 192.243 | 53.3225 | 2.4884 | 4 | 2 | 21 | 45.15 |
CC1C(N)CCC11CCN1C(N)=S | CC1C(N)CCC12CCN2C(N)=S | false | CC(C)C1CCC12CCC(C)C2C | C1CCC2(C1)CCN2 | 199.323 | 57.2128 | 0.4317 | 2 | 2 | 30 | 55.28 |
CC(C#C)C(C)C1=NN(O)C(=N)S1 | C#CC(C)C(C)c1nn(O)c(=N)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | N=c1[nH]ncs1 | 197.263 | 49.5552 | 1.03417 | 5 | 2 | 24 | 61.9 |
C1C2CN1C1=C(C=NS1)C=COC2 | C1=Cc2cnsc2N2CC(CO1)C2 | false | C1CCC2CCCC2C2CC(C1)C2 | C1=Cc2cnsc2N2CC(CO1)C2 | 194.259 | 52.803 | 1.5802 | 4 | 0 | 23 | 25.36 |
CCC1CCCC(CS1(=O)=O)=NO | CCC1CCCC(=NO)CS1(=O)=O | false | CCC1CCCC(CC)C(C)(C)C1 | N=C1CCCCS(=O)(=O)C1 | 205.279 | 50.9383 | 1.1939 | 4 | 1 | 28 | 66.73 |
OCCCC1N2C(=S)NCC12C#C | C#CC12CNC(=S)N1C2CCCO | false | CCCCC1C2C(C)CCC12CC | S=C1NCC2CN12 | 196.275 | 54.1115 | -0.2968 | 2 | 2 | 25 | 35.27 |
CC1C2=C(SC(C)=C2)C(=O)OC1=C | C=C1OC(=O)c2sc(C)cc2C1C | false | CC1CC2C(C)CC(C)C(C)C2C1 | C=C1Cc2ccsc2C(=O)O1 | 194.255 | 52.0265 | 2.84412 | 3 | 0 | 23 | 26.3 |
OC1C2CCC3CN2C3CS1(=O)=O | O=S1(=O)CC2C3CCC(C1O)N2C3 | false | CC1C2CCC3CC2C3CC1(C)C | O=S1(=O)CC2CCC3CN2C3C1 | 203.263 | 46.7996 | -0.804 | 4 | 1 | 26 | 57.61 |
CCN=C1NC=C(CC(=C)OC)S1 | C=C(Cc1c[nH]c(=NCC)s1)OC | false | CCCC1CCC(CC(C)CC)C1 | N=c1[nH]ccs1 | 198.291 | 54.6267 | 1.6994 | 3 | 1 | 27 | 37.38 |
CC1=CC(C(O)C1=C)C1=NSC=C1 | C=C1C(C)=CC(c2ccsn2)C1O | false | CC1CC(C2CCCC2)C(C)C1C | C=C1C=CC(c2ccsn2)C1 | 193.271 | 53.7588 | 2.1037 | 3 | 1 | 24 | 33.12 |
CC(C#C)=C1C(O)CNN1C(N)=S | C#CC(C)=C1C(O)CNN1C(N)=S | false | CCC(C)C1C(C)CCC1C(C)C | C=C1CCNN1 | 197.263 | 54.1669 | -0.6817 | 3 | 3 | 24 | 61.52 |
COCON=C1SN(C=N)C(C)=C1 | COCON=c1cc(C)n(C=N)s1 | false | CCCCCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 201.251 | 49.7517 | 0.74939 | 6 | 1 | 24 | 59.6 |
OC1=CC2=C(SC=C2)C1C(=O)C=C | C=CC(=O)C1C(O)=Cc2ccsc21 | false | CCC(C)C1C(C)CC2CCCC21 | C1=Cc2ccsc2C1 | 192.239 | 52.8698 | 2.4993 | 3 | 1 | 21 | 37.3 |
CC12CC(O1)C(=N)N(C=O)S2(=O)=O | CC12CC(O1)C(=N)N(C=O)S2(=O)=O | true | CCC1C(C)C2CC(C)(C2)C1(C)C | N=C1NS(=O)(=O)C2CC1O2 | 204.207 | 42.4445 | -0.72943 | 5 | 1 | 21 | 87.53 |
CCN(CCC1CC1C)C(=S)NN | CCN(CCC1CC1C)C(=S)NN | true | CCC(C)C(CC)CCC1CC1C | C1CC1 | 201.339 | 59.0561 | 1.1026 | 2 | 2 | 32 | 41.29 |
CC(C1OC1(C)CC=C)S(O)(=O)=O | C=CCC1(C)OC1C(C)S(=O)(=O)O | false | CCCC1(C)CC1C(C)C(C)(C)C | C1CO1 | 206.263 | 49.1026 | 0.9963 | 3 | 1 | 27 | 66.9 |
CCC(CNC1=NC(N)=CS1)=CC | CC=C(CC)CNc1nc(N)cs1 | false | CCC(CC)CCC1CCC(C)C1 | c1cscn1 | 197.307 | 59.0641 | 2.4935 | 4 | 2 | 28 | 50.94 |
O=C1NC2=CC3(OC2C=C3)S1(=O)=O | O=C1NC2=CC3(C=CC2O3)S1(=O)=O | false | CC1CC2CC3(CCC2C3)C1(C)C | O=C1NC2=CC3(C=CC2O3)S1(=O)=O | 199.187 | 42.2785 | -0.3268 | 4 | 1 | 18 | 72.47 |
CNC1CCNC1C1=CC(N)=CS1 | CNC1CCNC1c1cc(N)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(C2CCCN2)c1 | 197.307 | 56.9398 | 0.9527 | 4 | 3 | 28 | 50.08 |
COC(ON=CC)C1=CSC(N)=N1 | CC=NOC(OC)c1csc(N)n1 | false | CCCCC(CC)C1CCC(C)C1 | c1cscn1 | 201.251 | 51.5274 | 1.3926 | 6 | 1 | 24 | 69.73 |
CC=C1C(CO)OC2=C1C(C)=CS2 | CC=C1c2c(C)csc2OC1CO | false | CCC1CC2CCC(C)C2C1CC | C=C1COc2sccc21 | 196.271 | 54.2088 | 2.21312 | 3 | 1 | 25 | 29.46 |
CC1=C2C(NC=C2S(=O)(=O)C1)C#N | CC1=C2C(=CNC2C#N)S(=O)(=O)C1 | false | CCC1CCC2C1C(C)CC2(C)C | O=S1(=O)CC=C2CNC=C21 | 196.231 | 47.1065 | 0.06808 | 4 | 1 | 21 | 69.96 |
CNC(=S)N(O)C(C=O)=CC=CC | CC=CC=C(C=O)N(O)C(=S)NC | false | CCCCC(CC)C(C)C(C)CC | 200.263 | 54.2442 | 0.8408 | 3 | 2 | 25 | 52.57 |
|
CCCC(=O)C(C)=CS(=O)(=O)CC | CCCC(=O)C(C)=CS(=O)(=O)CC | true | CCCC(C)C(C)CC(C)(C)CC | 204.291 | 53.1328 | 1.6941 | 3 | 0 | 29 | 51.21 |
|
N=C1CC=C2N1C=NNCS2(=O)=O | N=C1CC=C2N1C=NNCS2(=O)=O | true | CC1CCC2C1CCCCC2(C)C | N=C1CC=C2N1C=NNCS2(=O)=O | 200.223 | 47.6802 | -0.57043 | 5 | 2 | 21 | 85.62 |
CC1=NSC2=C1C1(N)CN3CC1C23 | Cc1nsc2c1C1(N)CN3CC1C23 | false | CC1CCC2C3C4CC3C(C)(C4)C12 | c1nsc2c1C1CN3CC1C23 | 193.275 | 50.5204 | 0.60562 | 4 | 1 | 24 | 42.15 |
CC1CN(C1)C(=S)N(CCN)C=C | C=CN(CCN)C(=S)N1CC(C)C1 | false | CCCC(CC)C(C)C1CC(C)C1 | C1CNC1 | 199.323 | 59.2924 | 0.6272 | 2 | 1 | 30 | 32.5 |
C#CC12CC3CN1C3C1=C2SC=C1 | C#CC12CC3CN1C3c1ccsc12 | false | CCC12CC3CC1C3C1CCCC12 | c1cc2c(s1)C1CC3CN1C23 | 187.267 | 52.384 | 1.9668 | 2 | 0 | 22 | 3.24 |
C=C1CC2=C(C=CS2)C=C(O1)C#C | C#CC1=Cc2ccsc2CC(=C)O1 | false | CCC1CC(C)CC2CCCC2C1 | C=C1Cc2sccc2C=CO1 | 188.251 | 55.058 | 2.8086 | 2 | 0 | 21 | 9.23 |
S=C1NC=NN=CC2CC=C(C2)N1 | S=C1NC=NN=CC2CC=C(C2)N1 | true | CC1CCCCCC2CCC(C1)C2 | S=C1NC=NN=CC2CC=C(C2)N1 | 194.263 | 56.6604 | 0.7721 | 3 | 2 | 23 | 48.78 |
CN(CC(=O)C=C)C(=O)S(C)(=O)=O | C=CC(=O)CN(C)C(=O)S(C)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 205.235 | 48.0738 | -0.1621 | 4 | 0 | 24 | 71.52 |
|
CC(O)C1CCC=CNC(=S)NC1 | CC(O)C1CCC=CNC(=S)NC1 | true | CC1CCCCCC(C(C)C)CC1 | S=C1NC=CCCCCN1 | 200.307 | 57.2812 | 0.755 | 2 | 3 | 29 | 44.29 |
NNC(=O)C1OC(=C)C2=CSN=C12 | C=C1OC(C(=O)NN)c2nscc21 | false | CCC(C)C1CC(C)C2CCCC21 | C=C1OCc2nscc21 | 197.219 | 47.3041 | 0.175 | 5 | 2 | 20 | 77.24 |
CC1C(COC1C1=NN=NS1)C=O | CC1C(C=O)COC1c1nnns1 | false | CCC1CCC(C2CCCC2)C1C | C1COC(c2nnns2)C1 | 199.235 | 45.115 | 0.4556 | 6 | 0 | 22 | 64.97 |
CC#CC12C(O)C1CS(=O)(=O)N2O | CC#CC12C(O)C1CS(=O)(=O)N2O | true | CCCC12C(C)C1CC(C)(C)C2C | O=S1(=O)CC2CC2N1 | 203.219 | 43.0901 | -1.2262 | 4 | 2 | 22 | 77.84 |
CC1=COC=CCS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC=COC=C1C | false | CC1CCCCCC(C)(C)CC1C | C=C1C=COC=CCS(=O)(=O)N1 | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
CC=C1C2=C(CS1(=O)=O)CCCC2 | CC=C1C2=C(CCCC2)CS1(=O)=O | false | CCC1C2CCCCC2CC1(C)C | C=C1C2=C(CCCC2)CS1(=O)=O | 198.287 | 53.0378 | 2.1892 | 2 | 0 | 27 | 34.14 |
CC(N(C)C(C)=N)C1=NSC(=O)S1 | CC(=N)N(C)C(C)c1nsc(=O)s1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | O=c1scns1 | 217.319 | 55.8397 | 1.55477 | 5 | 1 | 24 | 57.05 |
CC1C2CC1OC(C2)S(=O)(=O)C#N | CC1C2CC1OC(S(=O)(=O)C#N)C2 | false | CCC(C)(C)C1CC2CC(C1)C2C | C1CC2CC(C2)O1 | 201.247 | 45.0818 | 0.65328 | 4 | 0 | 24 | 67.16 |
C#CC1CCCCN1C1=CC=NS1 | C#CC1CCCCN1c1ccns1 | false | CCC1CCCCC1C1CCCC1 | c1cc(N2CCCCC2)sn1 | 192.287 | 55.932 | 2.1352 | 3 | 0 | 25 | 16.13 |
COC1C2OC=CS(=O)(=O)OC12C | COC1C2OC=CS(=O)(=O)OC12C | true | CCC1C2CCCC(C)(C)CC12C | O=S1(=O)C=COC2CC2O1 | 206.219 | 43.2198 | -0.0099 | 5 | 0 | 23 | 61.83 |
NCC1CN(O)C(=O)C2=C1C=NS2 | NCC1CN(O)C(=O)c2sncc21 | false | CCC1CC(C)C(C)C2CCCC12 | O=C1NCCc2cnsc21 | 199.235 | 46.7324 | 0.0304 | 5 | 2 | 22 | 79.45 |
C=CN1NCS(=O)(=O)C2(CC2)C1=O | C=CN1NCS(=O)(=O)C2(CC2)C1=O | true | CCC1CCC(C)(C)C2(CC2)C1C | O=C1NNCS(=O)(=O)C12CC2 | 202.235 | 45.9305 | -0.6184 | 4 | 1 | 23 | 66.48 |
CNC1=NC=C(S1)C1(O)CC(O)C1 | CNc1ncc(C2(O)CC(O)C2)s1 | false | CCC1CCC(C2(C)CC(C)C2)C1 | c1ncc(C2CCC2)s1 | 200.263 | 50.7983 | 0.5271 | 5 | 3 | 25 | 65.38 |
CC1C=CC2NCC1(O)CS2(=O)=O | CC1C=CC2NCC1(O)CS2(=O)=O | true | CC1CCC2CCC1(C)CC2(C)C | O=S1(=O)CC2CC=CC1NC2 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
COC1=CC(CC(C)C2CN2)=CS1 | COc1cc(CC(C)C2CN2)cs1 | false | CCC1CCC(CC(C)C2CC2)C1 | c1cc(CCC2CN2)cs1 | 197.303 | 55.5297 | 1.9071 | 3 | 1 | 28 | 31.17 |
O=S1(=O)COC11CC2CC2C1C#C | C#CC1C2CC2CC12OCS2(=O)=O | false | CCC1C2CC2CC12CCC2(C)C | O=S1(=O)COC12CC1CC1C2 | 198.243 | 46.1398 | 0.3744 | 3 | 0 | 23 | 43.37 |
O=S(=O)(CCC#CC#N)N1CCC1 | N#CC#CCCS(=O)(=O)N1CCC1 | false | CCCCCCC(C)(C)C1CCC1 | C1CNC1 | 198.247 | 47.9828 | -0.06102 | 3 | 0 | 23 | 61.17 |
CNC1=C(Cl)C=C(CN)C(=N)N1O | CNc1c(Cl)cc(CN)c(=N)n1O | false | CCC1CC(C)C(CC)C(C)C1C | N=c1cccc[nH]1 | 202.645 | 49.9193 | 0.35867 | 5 | 4 | 24 | 87.06 |
O=C1OC23C(C=CS2(=O)=O)C3C=C1 | O=C1C=CC2C3C=CS(=O)(=O)C23O1 | false | CC1CCC2C3CCC(C)(C)C23C1 | O=C1C=CC2C3C=CS(=O)(=O)C23O1 | 198.199 | 43.0028 | -0.0162 | 4 | 0 | 19 | 60.44 |
ONC1=C(NCC1=C)C1=CSN=C1 | C=C1CNC(c2cnsc2)=C1NO | false | CCC1C(C)CCC1C1CCCC1 | C=C1C=C(c2cnsc2)NC1 | 195.247 | 51.0989 | 0.9499 | 5 | 3 | 22 | 57.18 |
COC1=C(NC(=O)S1)C(C=O)C#C | C#CC(C=O)c1[nH]c(=O)sc1OC | false | CCC(CC)C1CC(C)CC1CC | O=c1[nH]ccs1 | 197.215 | 49.1297 | 0.3607 | 4 | 1 | 20 | 59.16 |
CC(O)COC(=O)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C(=O)OCC(C)O | false | CC(C)CCC(C)C(C)(C)C(C)C | 208.235 | 46.7626 | 0.4522 | 5 | 1 | 25 | 80.67 |
|
CN1CC(C#C)C2CNS(=O)(=O)C12 | C#CC1CN(C)C2C1CNS2(=O)=O | false | CCC1CC(C)C2C1CCC2(C)C | O=S1(=O)NCC2CCNC21 | 200.263 | 49.1535 | -0.9435 | 3 | 1 | 25 | 49.41 |
NCC#CC#CC1NC1S(O)(=O)=O | NCC#CC#CC1NC1S(=O)(=O)O | false | CCCCCCC1CC1C(C)(C)C | C1CN1 | 200.219 | 46.8667 | -1.8624 | 4 | 3 | 21 | 102.33 |
CN1CC(=O)C=C2N=CON2C1=S | CN1CC(=O)C=C2N=CON2C1=S | true | CC1CC(C)C(C)C2CCCC2C1 | O=C1C=C2N=CON2C(=S)NC1 | 197.219 | 49.734 | -0.0973 | 4 | 0 | 20 | 45.14 |
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