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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=COC1=CC2=C(S1)N=CN2N=C | C=COc1cc2c(ncn2N=C)s1 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2sccc2[nH]1 | 193.231 | 53.382 | 2.0838 | 5 | 0 | 20 | 39.41 |
CCN1CC=CN(N2CCC2)C1=S | CCN1CC=CN(N2CCC2)C1=S | true | CCC1CCCC(C2CCC2)C1C | S=C1NCC=CN1N1CCC1 | 197.307 | 57.014 | 1.0432 | 2 | 0 | 28 | 9.72 |
CC1=C2N(C=CN(O)C2=O)C(=O)S1 | Cc1sc(=O)n2ccn(O)c(=O)c12 | false | CC1CCC2C(C)CC(C)C2C1C | O=c1[nH]ccn2c(=O)scc12 | 198.203 | 47.7255 | 0.06842 | 6 | 1 | 19 | 63.71 |
CCC=C1C(O)CC2=C1SC=C2C | CCC=C1c2scc(C)c2CC1O | false | CCCC1C(C)CC2C(C)CCC12 | C=C1CCc2ccsc21 | 194.299 | 57.0348 | 2.76692 | 2 | 1 | 27 | 20.23 |
OCC1=C(C=NS1)C1=CC(=O)C=N1 | O=C1C=NC(c2cnsc2CO)=C1 | false | CCC1CCCC1C1CCC(C)C1 | O=C1C=NC(c2cnsc2)=C1 | 194.215 | 49.5128 | 0.6298 | 5 | 1 | 19 | 62.55 |
CCC1C2CNC3=C(NC12)SC=C3 | CCC1C2CNc3ccsc3NC12 | false | CCC1C2CCC3CCCC3CC12 | c1cc2c(s1)NC1CC1CN2 | 194.303 | 57.4904 | 2.6101 | 3 | 2 | 27 | 24.06 |
CCC(N(O)C(=S)NC)C(=O)OC | CCC(C(=O)OC)N(O)C(=S)NC | false | CCC(C)C(C)C(CC)C(C)CC | 206.267 | 51.3782 | 0.1335 | 4 | 2 | 27 | 61.8 |
|
CC=NN(C1CC1)S(=O)(=O)N(C)C | CC=NN(C1CC1)S(=O)(=O)N(C)C | true | CCCC(C1CC1)C(C)(C)C(C)C | C1CC1 | 205.283 | 51.6338 | 0.2629 | 3 | 0 | 28 | 52.98 |
OC(C=C)C1OC1CS(=O)(=O)C=O | C=CC(O)C1OC1CS(=O)(=O)C=O | false | CCC(C)C1CC1CC(C)(C)CC | C1CO1 | 206.219 | 45.4021 | -1.0943 | 5 | 1 | 23 | 83.97 |
CS(=O)(=O)NOCC1=C(Cl)C=CN1 | CS(=O)(=O)NOCc1[nH]ccc1Cl | false | CC1CCCC1CCCC(C)(C)C | c1cc[nH]c1 | 224.669 | 48.5712 | 0.6489 | 3 | 2 | 22 | 71.19 |
OCC=C1CON2C1CCS2(=O)=O | O=S1(=O)CCC2C(=CCO)CON21 | false | CCCC1CCC2C1CCC2(C)C | C=C1CON2C1CCS2(=O)=O | 205.235 | 45.1516 | -0.7456 | 4 | 1 | 24 | 66.84 |
ClC1=CC2=C3C(CC2)=CNOC3=C1 | Clc1cc2c3c(c1)ONC=C3CC2 | false | CC1CC2CCCC3CCC(C1)C32 | C1=C2CCc3cccc(c32)ON1 | 193.633 | 51.5137 | 2.5241 | 2 | 1 | 21 | 21.26 |
CC(=C)NS(=O)(=O)OC1C=NN=C1 | C=C(C)NS(=O)(=O)OC1C=NN=C1 | false | CC(C)CC(C)(C)CC1CCCC1 | C1=NN=CC1 | 203.223 | 48.7265 | -0.1902 | 5 | 1 | 22 | 80.12 |
O=S1(=O)CC2CCC3CCCCC123 | O=S1(=O)CC2CCC3CCCCC321 | false | CC1(C)CC2CCC3CCCCC321 | O=S1(=O)CC2CCC3CCCCC321 | 200.303 | 51.1998 | 1.7538 | 2 | 0 | 29 | 34.14 |
CC12OC(C(N)C1=C)C1=C2SC=C1 | C=C1C(N)C2OC1(C)c1sccc12 | false | CC1C2CC(C)(C1C)C1CCCC21 | C=C1CC2OC1c1sccc12 | 193.271 | 52.6124 | 1.9317 | 3 | 1 | 24 | 35.25 |
CC12CC1C(=NO2)S(=O)(=O)CC=O | CC12CC1C(S(=O)(=O)CC=O)=NO2 | false | CCCC(C)(C)C1CCC2(C)CC12 | C1=NOC2CC12 | 203.219 | 44.8828 | -0.2776 | 5 | 0 | 22 | 72.8 |
NC1=CSC(=N1)C(=O)CCN1CC1 | Nc1csc(C(=O)CCN2CC2)n1 | false | CC1CCC(C(C)CCC2CC2)C1 | O=C(CCN1CC1)c1nccs1 | 197.263 | 51.9139 | 0.6137 | 5 | 1 | 24 | 58.99 |
NC1CC1C#CC1=C(Cl)C(O)=CO1 | NC1CC1C#Cc1occ(O)c1Cl | false | CC1CC1CCC1CCC(C)C1C | C(#CC1CC1)c1ccco1 | 197.621 | 48.3432 | 1.3373 | 3 | 2 | 21 | 59.39 |
CC=C(C)COC=CC1=NC=NS1 | CC=C(C)COC=Cc1ncns1 | false | CCC(C)CCCCC1CCCC1 | c1ncsn1 | 196.275 | 54.326 | 2.4916 | 4 | 0 | 25 | 35.01 |
NN1SC(=NO)C2=C1CNCC2=C | C=C1CNCc2c1c(=NO)sn2N | false | CCC1CC(C)C2CCCC(C)C12 | C=C1CNCc2[nH]sc(=N)c21 | 198.251 | 50.5496 | -0.3303 | 6 | 3 | 23 | 75.57 |
NC1=C2NC(=O)NC2=C(S1)C1CO1 | Nc1sc(C2CO2)c2[nH]c(=O)[nH]c12 | false | CC1CC2C(C)CC(C3CC3)C2C1 | O=c1[nH]c2csc(C3CO3)c2[nH]1 | 197.219 | 49.9018 | 0.5712 | 4 | 3 | 20 | 87.2 |
CC1(C)CC2=CC=C(Cl)C=CC2=N1 | CC1(C)CC2=CC=C(Cl)C=CC2=N1 | true | CC1CCC2CC(C)(C)CC2CC1 | C1=CC=C2CCN=C2C=C1 | 193.677 | 57.29 | 3.2286 | 1 | 0 | 25 | 12.36 |
NC(C=CCC=C)C1=CSC(O)=C1 | C=CCC=CC(N)c1csc(O)c1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 195.287 | 56.8662 | 2.5858 | 3 | 2 | 26 | 46.25 |
CC1CN(C)C2=CSN(C=C)C2=N1 | C=CN1SC=C2C1=NC(C)CN2C | false | CCC1CCC2C(C)CC(C)CC12 | C1=C2NCCN=C2NS1 | 195.291 | 57.237 | 1.6675 | 4 | 0 | 26 | 18.84 |
ClC1=C2CC3(CC#N)CC3N2N=C1 | N#CCC12Cc3c(Cl)cnn3C1C2 | false | CCCC12CC3C(C)CCC3C1C2 | c1cc2n(n1)C1CC1C2 | 193.637 | 47.258 | 1.93748 | 3 | 0 | 21 | 41.61 |
CNC(C)(C#N)S(=O)(=O)C=COC | CNC(C)(C#N)S(=O)(=O)C=COC | true | CCCCC(C)(C)C(C)(CC)CC | 204.251 | 48.1465 | -0.02202 | 5 | 1 | 25 | 79.19 |
|
CC=C(CN)C(C)(O)C1=NSC=C1 | CC=C(CN)C(C)(O)c1ccsn1 | false | CCC(CC)C(C)(C)C1CCCC1 | c1cnsc1 | 198.291 | 54.4962 | 1.2556 | 4 | 2 | 27 | 59.14 |
NC(=S)NC=NC1CCC1CCO | NC(=S)NC=NC1CCC1CCO | true | CCCC1CCC1CCCC(C)C | C1CCC1 | 201.295 | 56.6279 | 0.0089 | 3 | 3 | 28 | 70.64 |
CC(O)C1(O)CC2C(C)C1S2(=O)=O | CC1C2CC(O)(C(C)O)C1S2(=O)=O | false | CC1C2CC(C)(C(C)C)C1C2(C)C | O=S1(=O)C2CCC1C2 | 206.263 | 46.9074 | -0.6963 | 4 | 2 | 27 | 74.6 |
CC12OC1C(=CC1=CSC=C1)C=C2 | CC12C=CC(=Cc3ccsc3)C1O2 | false | CC12CCC(CC3CCCC3)C1C2 | C1=CC2OC2C1=Cc1ccsc1 | 190.267 | 54.714 | 2.8588 | 2 | 0 | 23 | 12.53 |
OC1CS(=O)(=O)C2CCC=C2C=C1 | O=S1(=O)CC(O)C=CC2=CCCC21 | false | CC1CCC2CCCC2C(C)(C)C1 | O=S1(=O)CCC=CC2=CCCC21 | 200.259 | 50.0386 | 0.4207 | 3 | 1 | 25 | 54.37 |
CC1NC2=C(C=CS2)C1OC(C)=O | CC(=O)OC1c2ccsc2NC1C | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2c(s1)NCC2 | 197.259 | 51.9107 | 2.1663 | 4 | 1 | 24 | 38.33 |
CNC(C)(C)C(=C)C1=NN=C(C)S1 | C=C(c1nnc(C)s1)C(C)(C)NC | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1nncs1 | 197.307 | 56.8187 | 1.85772 | 4 | 1 | 28 | 37.81 |
CCC(C)=C(C)C1(N)COS1(=O)=O | CCC(C)=C(C)C1(N)COS1(=O)=O | true | CCC(C)C(C)C1(C)CCC1(C)C | O=S1(=O)CCO1 | 205.279 | 50.4552 | 0.7478 | 4 | 1 | 28 | 69.39 |
NN=CC1(NCC1S(O)(=O)=O)C#C | C#CC1(C=NN)NCC1S(=O)(=O)O | false | CCCC1(CC)CCC1C(C)(C)C | C1CNC1 | 203.223 | 47.5827 | -1.8375 | 5 | 3 | 22 | 104.78 |
CNN=CCN1C(=N)SC=C1OC | CNN=CCn1c(OC)csc1=N | false | CCCCCC1C(C)CCC1CC | N=c1[nH]ccs1 | 200.267 | 52.2674 | 0.24287 | 6 | 2 | 25 | 62.4 |
CCCC1NCC(=O)C2=C1SN=C2 | CCCC1NCC(=O)c2cnsc21 | false | CCCC1CCC(C)C2CCCC12 | O=C1CNCc2sncc21 | 196.275 | 52.0962 | 1.7702 | 4 | 1 | 25 | 41.99 |
CC=C1CC2=C(NC=C2Cl)C1(C)N | CC=C1Cc2c(Cl)c[nH]c2C1(C)N | false | CCC1CC2C(C)CCC2C1(C)C | C=C1Cc2cc[nH]c2C1 | 196.681 | 54.8031 | 2.3444 | 1 | 2 | 26 | 41.81 |
CNC1=NC(N)=C(Cl)C(C=O)=C1N | CNc1nc(N)c(Cl)c(C=O)c1N | false | CCC1CC(C)C(C)C(CC)C1C | c1ccncc1 | 200.629 | 53.006 | 0.7536 | 5 | 3 | 22 | 94.03 |
CC1CC1NC(=S)NC1=CN=NS1 | CC1CC1NC(=S)Nc1cnns1 | false | CC(CC1CCCC1)CC1CC1C | S=C(Nc1cnns1)NC1CC1 | 214.319 | 56.8344 | 1.2329 | 4 | 2 | 23 | 49.84 |
NS(=O)(=O)NC1C2CC(N2)C1C#C | C#CC1C2CC(N2)C1NS(N)(=O)=O | false | CCC1C2CC(C2)C1CC(C)(C)C | C1CC2CC1N2 | 201.251 | 47.6826 | -1.8584 | 3 | 3 | 24 | 84.22 |
CC(C)=C1C2CC2CC2=NSC=C12 | CC(C)=C1c2csnc2CC2CC12 | false | CC(C)C1C2CCCC2CC2CC21 | C=C1c2csnc2CC2CC12 | 191.299 | 55.683 | 3.1287 | 2 | 0 | 26 | 12.89 |
COS(=O)(=O)C1C2CC(=C)C(C)C12 | C=C1CC2C(C1C)C2S(=O)(=O)OC | false | CCC(C)(C)C1C2CC(C)C(C)C21 | C=C1CC2CC2C1 | 202.275 | 49.6178 | 1.1732 | 3 | 0 | 27 | 43.37 |
ON1C=NNC2C(C=CS2(=O)=O)=C1 | O=S1(=O)C=CC2=CN(O)C=NNC21 | false | CC1CCCC2C(CCC2(C)C)C1 | O=S1(=O)C=CC2=CNC=NNC21 | 201.207 | 45.184 | -0.6238 | 6 | 2 | 20 | 82 |
CC(O)=CC1=C(Cl)C(C=NO)=CO1 | CC(O)=Cc1occ(C=NO)c1Cl | false | CCCC1CCC(CC(C)C)C1C | c1ccoc1 | 201.609 | 49.3783 | 2.6599 | 4 | 2 | 21 | 65.96 |
CC(=CC#C)S(=O)(=O)NC(=C)CN | C#CC=C(C)S(=O)(=O)NC(=C)CN | false | CCCC(C)C(C)(C)CC(C)CC | 200.263 | 52.8399 | -0.0848 | 3 | 2 | 25 | 72.19 |
|
O=S1(=O)CC=CC2=CCNC(=S)N12 | O=S1(=O)CC=CC2=CCNC(=S)N21 | false | CC1CCCC2CCCC(C)(C)C12 | O=S1(=O)CC=CC2=CCNC(=S)N21 | 216.287 | 53.4495 | -0.04 | 3 | 1 | 21 | 49.41 |
CCC1=C(SC=N1)C1(CCC1)C=C | C=CC1(c2scnc2CC)CCC1 | false | CCC1CCCC1C1(CC)CCC1 | c1ncc(C2CCC2)s1 | 193.315 | 57.218 | 3.3132 | 2 | 0 | 28 | 12.89 |
NC(CC#C)C1=CC(=N)C(Cl)=CN1 | C#CCC(N)c1cc(=N)c(Cl)c[nH]1 | false | CCCC(C)C1CCC(C)C(C)C1 | N=c1cc[nH]cc1 | 195.653 | 52.0358 | 1.17067 | 2 | 3 | 23 | 65.66 |
CC(CC1=C(C)C=NS1)=CNC=O | CC(=CNC=O)Cc1sncc1C | false | CCCCC(C)CC1CCCC1C | c1cnsc1 | 196.275 | 53.5117 | 1.64382 | 3 | 1 | 25 | 41.99 |
CNC(C)(C)CC(=C)S(=O)(=O)NO | C=C(CC(C)(C)NC)S(=O)(=O)NO | false | CCC(C)(C)CC(C)C(C)(C)CC | 208.283 | 50.7377 | 0.1968 | 4 | 3 | 29 | 78.43 |
|
CN1C(=S)NC(=C)C=C1OCCO | C=C1C=C(OCCO)N(C)C(=S)N1 | false | CCCCC1CC(C)CC(C)C1C | C=C1C=CNC(=S)N1 | 200.263 | 53.7575 | 0.1703 | 3 | 2 | 25 | 44.73 |
NN1N=NC(=O)C(Cl)=C1C(=C)C#C | C#CC(=C)c1c(Cl)c(=O)nnn1N | false | CCC(C)C1C(C)CCC(C)C1C | O=c1cc[nH]nn1 | 196.597 | 49.3194 | -0.3481 | 5 | 1 | 18 | 73.8 |
CC1CCC2CN(C12)C1=NSN=N1 | CC1CCC2CN(c3nnsn3)C12 | false | CC1CCC2CC(C3CCCC3)C12 | C1CC2CN(c3nnsn3)C2C1 | 196.279 | 50.726 | 1.1678 | 5 | 0 | 25 | 41.91 |
CC1C2NC3C1C2C1=C(C)SC=C31 | Cc1scc2c1C1C3NC2C1C3C | false | CC1CCC2C3CC4C(C)C3C4C12 | c1scc2c1C1NC3CC1C23 | 191.299 | 54.1157 | 2.43252 | 2 | 1 | 26 | 12.03 |
CCC=C(CCS(N)(=O)=O)C(N)=N | CCC=C(CCS(N)(=O)=O)C(=N)N | false | CCCC(CCC(C)(C)C)C(C)C | 205.283 | 52.8793 | -0.06263 | 3 | 3 | 28 | 110.03 |
|
CNC1=CC=C(N)C2=C(O)SN=C12 | CNc1ccc(N)c2c(O)snc12 | false | CCC1CCC(C)C2C(C)CCC12 | c1ccc2nscc2c1 | 195.247 | 55.2439 | 1.6258 | 5 | 3 | 22 | 71.17 |
CC1NN(C)S(=O)(=O)C1C1CCN1 | CC1NN(C)S(=O)(=O)C1C1CCN1 | true | CC1CC(C)C(C)(C)C1C1CCC1 | O=S1(=O)NNCC1C1CCN1 | 205.283 | 49.4762 | -1.1148 | 4 | 2 | 28 | 61.44 |
O=S1(=O)CC=CC2C=COC2=NN1 | O=S1(=O)CC=CC2C=COC2=NN1 | true | CC1(C)CCCC2CCCC2CC1 | O=S1(=O)CC=CC2C=COC2=NN1 | 200.219 | 47.2125 | -0.0508 | 4 | 1 | 21 | 67.76 |
NC1=C(SC=C1)N=C1N=CNC1=C | C=C1NC=NC1=Nc1sccc1N | false | CC1CCCC1CC1CCCC1C | C=C1NC=NC1=Nc1cccs1 | 192.247 | 56.5941 | 1.5055 | 4 | 2 | 21 | 62.77 |
CC(=C)CS(=O)(=O)OCC(=O)C=O | C=C(C)CS(=O)(=O)OCC(=O)C=O | false | CCC(C)CCC(C)(C)CC(C)C | 206.219 | 45.6238 | -0.3231 | 5 | 0 | 23 | 77.51 |
|
CC1=CS(=O)(=O)NN=C(C)NC=C1 | CC1=CS(=O)(=O)NN=C(C)NC=C1 | true | CC1CCCC(C)CC(C)(C)CC1 | O=S1(=O)C=CC=CNC=NN1 | 201.251 | 51.1972 | 0.2599 | 4 | 2 | 24 | 70.56 |
OC1CNS(=O)(=O)C=CC1C1CO1 | O=S1(=O)C=CC(C2CO2)C(O)CN1 | false | CC1CCC(C)(C)CCC1C1CC1 | O=S1(=O)C=CC(C2CO2)CCN1 | 205.235 | 45.2993 | -1.191 | 4 | 2 | 24 | 78.93 |
COC1C(N)C(=C)CCOS1(=O)=O | C=C1CCOS(=O)(=O)C(OC)C1N | false | CCC1C(C)C(C)CCCC1(C)C | C=C1CCOS(=O)(=O)CC1 | 207.251 | 47.4012 | -0.4075 | 5 | 1 | 26 | 78.62 |
CCN(C(=S)NO)C(CC)=NN=C | C=NN=C(CC)N(CC)C(=S)NO | false | CCCC(CC)C(CC)C(C)CC | 202.283 | 57.1752 | 0.9961 | 4 | 2 | 27 | 60.22 |
|
CNCC1=CNC2=NCS(=O)(=O)N12 | CNCC1=CNC2=NCS(=O)(=O)N12 | true | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)CN=C2NC=CN21 | 202.239 | 48.2062 | -1.3907 | 5 | 2 | 23 | 73.8 |
CCC(C(N)=N)C1=CSN=C1C=C | C=Cc1nscc1C(CC)C(=N)N | false | CCC1CCCC1C(CC)C(C)C | c1cnsc1 | 195.291 | 57.1511 | 2.21567 | 3 | 2 | 26 | 62.76 |
OC1=CC(=O)C=C2C=NNC2=C1Cl | O=c1cc(O)c(Cl)c2[nH]ncc2c1 | false | CC1CC(C)C(C)C2CCCC2C1 | O=c1cccc2[nH]ncc2c1 | 196.593 | 49.0385 | 1.2821 | 3 | 2 | 18 | 65.98 |
CC1=CC2CS(=O)(=O)C(O)CC2=C1 | CC1=CC2CS(=O)(=O)C(O)CC2=C1 | true | CC1CC2CC(C)C(C)(C)CC2C1 | O=S1(=O)CCC2=CC=CC2C1 | 200.259 | 49.7406 | 0.6258 | 3 | 1 | 25 | 54.37 |
CC(=O)CON=C1C=CNC=C1Cl | CC(=O)CON=c1cc[nH]cc1Cl | false | CC(C)CCCC1CCCCC1C | N=c1cc[nH]cc1 | 200.625 | 47.9987 | 1.0894 | 3 | 1 | 22 | 54.45 |
N=CNC1C2CCS(=O)(=O)CC1N2 | N=CNC1C2CCS(=O)(=O)CC1N2 | true | CCCC1C2CCC(C)(C)CC1C2 | O=S1(=O)CCC2CC(C1)N2 | 203.267 | 49.6899 | -1.28943 | 4 | 3 | 26 | 82.05 |
CS(=O)(=O)C1=C(N=NS1)C#CC=O | CS(=O)(=O)c1snnc1C#CC=O | false | CCCCC1CCCC1C(C)(C)C | c1csnn1 | 216.243 | 45.9608 | -0.508 | 6 | 0 | 17 | 76.99 |
CN1CC11C=COS(=O)(=O)C1=NO | CN1CC12C=COS(=O)(=O)C2=NO | false | CCC1C(C)(C)CCCC12CC2C | N=C1C2(C=COS1(=O)=O)CN2 | 204.207 | 43.7273 | -0.668 | 6 | 1 | 21 | 78.97 |
CCOC1=C(C)N(CC=C1)C(N)=S | CCOC1=C(C)N(C(N)=S)CC=C1 | false | CCCC1CCCC(C(C)C)C1C | C1=CCNC=C1 | 198.291 | 56.9574 | 1.3698 | 2 | 1 | 27 | 38.49 |
COCC1C=CC(C)ONS1(=O)=O | COCC1C=CC(C)ONS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | O=S1(=O)CC=CCON1 | 207.251 | 47.4065 | -0.1893 | 4 | 1 | 26 | 64.63 |
C=C(CNC(=S)N1CC=CC1)C=O | C=C(C=O)CNC(=S)N1CC=CC1 | false | CCC(C)CCC(C)C1CCCC1 | C1=CCNC1 | 196.275 | 56.5177 | 0.4878 | 2 | 1 | 25 | 32.34 |
N=C1CCS(=O)(=O)CC(=N)N1C=O | N=C1CCS(=O)(=O)CC(=N)N1C=O | true | CCC1C(C)CCC(C)(C)CC1C | N=C1CCS(=O)(=O)CC(=N)N1 | 203.223 | 46.6272 | -0.78216 | 5 | 2 | 22 | 102.15 |
NCC1=NC(C#C)=C(Cl)C2=C1OC2 | C#Cc1nc(CN)c2c(c1Cl)CO2 | false | CCC1CC(CC)C2CCC2C1C | c1cc2c(cn1)OC2 | 194.621 | 49.4054 | 1.0674 | 3 | 1 | 20 | 48.14 |
NC(=S)N1OC(=O)COCC11CC1 | NC(=S)N1OC(=O)COCC12CC2 | false | CC1CCCC2(CC2)C(C(C)C)C1 | O=C1COCC2(CC2)NO1 | 202.235 | 47.5004 | -0.447 | 4 | 1 | 23 | 64.79 |
N1C2=CC3=CSC(O3)=NN=C1N=C2 | C1=C2C=c3cnc([nH]3)=NN=C(O2)S1 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=C2C=c3cnc([nH]3)=NN=C(O2)S1 | 192.203 | 48.0277 | -0.3008 | 5 | 1 | 17 | 62.63 |
CC1CCC=COC2=C1SC(=O)N2 | CC1CCC=COc2[nH]c(=O)sc21 | false | CC1CC2CCCCCC(C)C2C1 | O=c1[nH]c2c(s1)CCCC=CO2 | 197.259 | 52.3567 | 2.2262 | 3 | 1 | 24 | 42.09 |
O=C1NC2=NCC3C=CC=C3N2S1 | O=C1NC2=NCC3C=CC=C3N2S1 | true | CC1CC2CCC3CCCC3C2C1 | O=C1NC2=NCC3C=CC=C3N2S1 | 193.231 | 50.9767 | 1.0993 | 4 | 1 | 20 | 44.7 |
NC1=C(Cl)C2=C(O1)N=C1OCC=C21 | Nc1oc2c(c1Cl)C1=CCOC1=N2 | false | CC1CC2CC3CCCC3C2C1C | C1=C2C(=Nc3occc32)OC1 | 196.593 | 49.1544 | 1.9724 | 4 | 1 | 18 | 60.75 |
CC1OCC2=C1S(=O)(=O)N(C)CC2 | CC1OCC2=C1S(=O)(=O)N(C)CC2 | true | CC1CCC2CCC(C)C(C)(C)C12 | O=S1(=O)NCCC2=C1COC2 | 203.263 | 48.6068 | 0.3245 | 3 | 0 | 26 | 46.61 |
CNCCC(=C)C1CNNS1(=O)=O | C=C(CCNC)C1CNNS1(=O)=O | false | CCCCC(C)C1CCCC1(C)C | O=S1(=O)CCNN1 | 205.283 | 51.5299 | -1.0417 | 4 | 3 | 28 | 70.23 |
CC(C)C(C=C)(C#N)C1=CSC=C1 | C=CC(C#N)(c1ccsc1)C(C)C | false | CCC(CC)(C(C)C)C1CCCC1 | c1ccsc1 | 191.299 | 56.645 | 3.35148 | 2 | 0 | 26 | 23.79 |
CNC1=C(SC(=O)N1)C1COCO1 | CNc1[nH]c(=O)sc1C1COCO1 | false | CCC1CC(C)CC1C1CCCC1 | O=c1[nH]cc(C2COCO2)s1 | 202.235 | 49.1314 | 0.5235 | 5 | 2 | 23 | 63.35 |
OS(=O)(=O)CN1CCC2NC2C1=O | O=C1C2NC2CCN1CS(=O)(=O)O | false | CC1C(CC(C)(C)C)CCC2CC21 | O=C1NCCC2NC12 | 206.223 | 43.4573 | -1.5956 | 4 | 2 | 23 | 96.62 |
CS(=O)(=O)N1CC2NCC2(N)C=C1 | CS(=O)(=O)N1C=CC2(N)CNC2C1 | false | CC(C)(C)C1CCC2(C)CCC2C1 | C1=CC2CNC2CN1 | 203.267 | 49.3989 | -1.5554 | 4 | 2 | 26 | 75.43 |
OCC(=C)S(=O)(=O)CC1=CC=CO1 | C=C(CO)S(=O)(=O)Cc1ccco1 | false | CCC(C)C(C)(C)CC1CCCC1 | c1ccoc1 | 202.231 | 47.5576 | 0.7004 | 4 | 1 | 23 | 67.51 |
CC1CS(=O)(=O)CCN(O)C1=NO | CC1CS(=O)(=O)CCN(O)C1=NO | true | CCC1C(C)CCC(C)(C)CC1C | N=C1CCS(=O)(=O)CCN1 | 208.239 | 45.5318 | -0.4702 | 5 | 2 | 25 | 90.2 |
CC1N(NC(N)=S)C2CC1(C2)C=C | C=CC12CC(C1)N(NC(N)=S)C2C | false | CCC12CC(C1)C(CC(C)C)C2C | C1NC2CC1C2 | 197.307 | 56.8741 | 0.7735 | 2 | 2 | 28 | 41.29 |
CC1C2CC3(CO3)C1NN2C(N)=S | CC1C2CC3(CO3)C1NN2C(N)=S | true | CC(C)C1CC2C(C)C1CC21CC1 | C1C2CC3(CO3)C1NN2 | 199.279 | 51.8001 | -0.4038 | 3 | 2 | 26 | 53.82 |
CCCC(=NO)N1C=CSC1=NO | CCCC(=NO)n1ccsc1=NO | false | CCCC(CC)C1CCCC1CC | N=c1[nH]ccs1 | 201.251 | 49.186 | 1.2754 | 6 | 2 | 24 | 70.11 |
CC1(N)CC(=CC2=C1C=CS2)C#C | C#CC1=Cc2sccc2C(C)(N)C1 | false | CCC1CC2CCCC2C(C)(C)C1 | C1=Cc2sccc2CC1 | 189.283 | 57.2854 | 2.3423 | 2 | 1 | 24 | 26.02 |
CCCC1OCC1C1=C(C)SC=C1 | CCCC1OCC1c1ccsc1C | false | CCCC1CCC1C1CCCC1C | c1cc(C2COC2)cs1 | 196.315 | 56.445 | 3.33902 | 2 | 0 | 29 | 9.23 |
OC1C2C3CC1C1C(CS1(=O)=O)C23 | O=S1(=O)CC2C3C4CC(C(O)C43)C21 | false | CC1C2CC3C1C3C1CC(C)(C)C21 | O=S1(=O)CC2C3C4CC(CC43)C21 | 200.259 | 45.6486 | -0.3438 | 3 | 1 | 25 | 54.37 |
CC(C)=C1C(=C)NC(=N)NS1(=O)=O | C=C1NC(=N)NS(=O)(=O)C1=C(C)C | false | CC1CC(C)C(C(C)C)C(C)(C)C1 | C=C1NC(=N)NS(=O)(=O)C1=C | 201.251 | 50.4319 | 0.25137 | 3 | 3 | 24 | 82.05 |
OC1C=NOCC1NC(=S)NC=C | C=CNC(=S)NC1CON=CC1O | false | CCCC(C)CC1CCCCC1C | C1=NOCCC1 | 201.251 | 53.3052 | -0.6605 | 4 | 3 | 24 | 65.88 |
CNCC1CC(O)C2=C1SC(=O)O2 | CNCC1CC(O)c2oc(=O)sc21 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1oc2c(s1)CCC2 | 201.247 | 49.0995 | 0.4414 | 5 | 2 | 24 | 62.47 |
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