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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC12CN1S(=O)(=O)C(=NO)C2=O | CCC12CN1S(=O)(=O)C(=NO)C2=O | true | CCC1C(C)C2(CC)CC2C1(C)C | N=C1C(=O)C2CN2S1(=O)=O | 204.207 | 42.8763 | -0.849 | 5 | 1 | 21 | 86.81 |
OC1C2CCC3OC1C(N2)S3(=O)=O | O=S1(=O)C2CCC3NC1C(O2)C3O | false | CC1C2CCC3CC1C(C2)C3(C)C | O=S1(=O)C2CCC3CC(O2)C1N3 | 205.235 | 43.5333 | -1.4213 | 5 | 2 | 24 | 75.63 |
CC(O)C1(C)CC2CCN2C(=S)N1 | CC(O)C1(C)CC2CCN2C(=S)N1 | true | CC1CC(C)(C(C)C)CC2CCC12 | S=C1NCCC2CCN12 | 200.307 | 55.5475 | 0.4784 | 2 | 2 | 29 | 35.5 |
ClC1=CN2N=CN3C=CCC3C2=C1 | Clc1cc2n(c1)N=CN1C=CCC21 | false | CC1CC2CCC3CCCC3C2C1 | C1=CN2C=Nn3cccc3C2C1 | 193.637 | 51.669 | 2.207 | 3 | 0 | 21 | 20.53 |
O=S(=O)(NC1=CCC=C1)OCC#C | C#CCOS(=O)(=O)NC1=CCC=C1 | false | CCCCC(C)(C)CC1CCCC1 | C1=CCC=C1 | 199.231 | 48.6805 | 0.3144 | 3 | 1 | 22 | 55.4 |
CC1=C(COC2=C(C1)C=NS2)C#N | CC1=C(C#N)COc2sncc2C1 | false | CCC1CCC2CCCC2CC1C | C1=CCc2cnsc2OC1 | 192.243 | 49.626 | 1.91808 | 4 | 0 | 21 | 45.91 |
COC(=C)C1=C(N)SC=C1OC=O | C=C(OC)c1c(OC=O)csc1N | false | CCCC1CCC(C)C1C(C)CC | c1ccsc1 | 199.231 | 51.4664 | 1.4826 | 5 | 1 | 22 | 61.55 |
OC1=C(NC=C1)OC1=NOC=C1Cl | Oc1cc[nH]c1Oc1nocc1Cl | false | CC1CCCC1CC1CCCC1C | c1c[nH]c(Oc2ccon2)c1 | 200.581 | 44.0445 | 2.154 | 4 | 2 | 18 | 71.28 |
CC1(C2CC1C(=O)N2)C1=CN=NS1 | CC1(c2cnns2)C2CC1C(=O)N2 | false | CC1CC2CC1C2(C)C1CCCC1 | O=C1NC2CC1C2c1cnns1 | 195.247 | 47.2987 | 0.3141 | 4 | 1 | 22 | 54.88 |
CC1C2(CCN2)C(NS1(=O)=O)=NO | CC1C2(CCN2)C(=NO)NS1(=O)=O | false | CCC1CC(C)(C)C(C)C12CCC2 | N=C1NS(=O)(=O)CC12CCN2 | 205.239 | 46.0897 | -1.1723 | 5 | 3 | 24 | 90.79 |
CN(C)C1=NC(=N)OC2=C1SC=N2 | CN(C)c1nc(=N)oc2ncsc12 | false | CC1CC2CCCC2C(C(C)C)C1 | N=c1ncc2scnc2o1 | 196.235 | 49.8627 | 0.82977 | 6 | 1 | 21 | 66.01 |
N=CNC1C2CC1NS(=O)(=O)OC2 | N=CNC1C2COS(=O)(=O)NC1C2 | false | CCCC1C2CCC(C)(C)CC1C2 | O=S1(=O)NC2CC(CO1)C2 | 205.239 | 45.6099 | -1.19523 | 4 | 3 | 24 | 91.28 |
NC1=CS(=O)(=O)NCCOCCC1 | NC1=CS(=O)(=O)NCCOCCC1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)C=CCCCOCCN1 | 206.267 | 49.2459 | -0.4837 | 4 | 2 | 27 | 81.42 |
OC1=C(CCC=CNC=O)C=CS1 | O=CNC=CCCc1ccsc1O | false | CCCCCCCC1CCCC1C | c1ccsc1 | 197.259 | 52.6445 | 1.646 | 3 | 2 | 24 | 49.33 |
NC1C2CN2C(=S)NN=C1CC=C | C=CCC1=NNC(=S)N2CC2C1N | false | CCCC1CCC(C)C2CC2C1C | S=C1NN=CCC2CN12 | 196.279 | 56.4521 | -0.1819 | 3 | 2 | 25 | 53.42 |
OC1C(=O)C2NC1(CS2(=O)=O)C=C | C=CC12CS(=O)(=O)C(N1)C(=O)C2O | false | CCC12CC(C(C)C1C)C(C)(C)C2 | O=C1CC2CS(=O)(=O)C1N2 | 203.219 | 44.6523 | -1.8011 | 5 | 2 | 22 | 83.47 |
CC1=CSC(CC(O)C2COC2)=C1 | Cc1csc(CC(O)C2COC2)c1 | false | CC1CCC(CC(C)C2CCC2)C1 | c1csc(CCC2COC2)c1 | 198.287 | 53.0758 | 1.60632 | 3 | 1 | 27 | 29.46 |
CC1(CC2=NSNC2=O)CC(=O)C1 | CC1(Cc2ns[nH]c2=O)CC(=O)C1 | false | CC1CC(C)(CC2CCCC2C)C1 | O=C1CC(Cc2ns[nH]c2=O)C1 | 198.247 | 48.7867 | 0.7431 | 4 | 1 | 23 | 62.82 |
S=C1NNC2CCCC2OC=NN1 | S=C1NN=COC2CCCC2NN1 | false | CC1CCCCC2CCCC2CC1 | S=C1NN=COC2CCCC2NN1 | 200.267 | 53.0091 | -0.1503 | 4 | 3 | 25 | 57.68 |
CC(=C)C1(N)C2CN2C(=S)NC1=N | C=C(C)C1(N)C(=N)NC(=S)N2CC21 | false | CC1CC(C)C(C)(C(C)C)C2CC12 | N=C1CC2CN2C(=S)N1 | 196.279 | 55.6868 | -0.19043 | 3 | 3 | 25 | 64.91 |
CN1CCC(C1)C1=CSN=C1C=O | CN1CCC(c2csnc2C=O)C1 | false | CCC1CCCC1C1CCC(C)C1 | c1nscc1C1CCNC1 | 196.275 | 52.3565 | 1.3747 | 4 | 0 | 25 | 33.2 |
NC(=S)NC1=NC(=CC#N)C(N)=C1 | N#CC=C1N=C(NC(N)=S)C=C1N | false | CCCC1CC(CC(C)C)CC1C | C=C1C=CC=N1 | 193.235 | 53.3225 | -0.51822 | 4 | 3 | 20 | 100.22 |
CC(C)C1=NC2=C(NCCOC2)S1 | CC(C)c1nc2c(s1)NCCOC2 | false | CC(C)C1CC2CCCCCC2C1 | c1nc2c(s1)NCCOC2 | 198.291 | 54.3487 | 2.2086 | 4 | 1 | 27 | 34.15 |
CN1NC(=N)C(=CC#N)N(C)C1=S | CN1NC(=N)C(=CC#N)N(C)C1=S | true | CCCC1C(C)CC(C)C(C)C1C | C=C1NC(=S)NNC1=N | 195.251 | 52.6824 | 0.03785 | 3 | 2 | 22 | 66.15 |
CNC1=C2C(=CS1)C(C)CNC2=O | CNc1scc2c1C(=O)NCC2C | false | CCC1CCC2C(C)CCC(C)C12 | O=C1NCCc2cscc21 | 196.275 | 54.6139 | 1.6367 | 3 | 2 | 25 | 41.13 |
CC1C2COC(ONS2(=O)=O)C1=C | C=C1C2OCC(C1C)S(=O)(=O)NO2 | false | CC1C2CCC(C1C)C(C)(C)CC2 | C=C1CC2COC1ONS2(=O)=O | 205.235 | 44.9725 | -0.2318 | 4 | 1 | 24 | 64.63 |
CN=C1N=COC(N)=C1S(C)(=O)=O | CN=c1ncoc(N)c1S(C)(=O)=O | false | CCC1CCCC(C)C1C(C)(C)C | N=c1ccocn1 | 203.223 | 45.5122 | -0.8092 | 6 | 1 | 22 | 98.55 |
CCS(=O)(=O)C1=CC(CC1=C)C#N | C=C1CC(C#N)C=C1S(=O)(=O)CC | false | CCC1CC(C)C(C(C)(C)CC)C1 | C=C1C=CCC1 | 197.259 | 50.4038 | 1.40468 | 3 | 0 | 24 | 57.93 |
CCC1(OC(=C)C(=C)O1)S(N)(=O)=O | C=C1OC(CC)(S(N)(=O)=O)OC1=C | false | CCC1(C(C)(C)C)CC(C)C(C)C1 | C=C1OCOC1=C | 205.235 | 46.5792 | 0.4129 | 4 | 1 | 24 | 78.62 |
CC1CC2(C=O)N=C3N=NSN3C12 | CC1CC2(C=O)N=C3N=NSN3C12 | true | CCC12CC(C)C1C1CCCC1C2 | C1CC2C1N=C1N=NSN12 | 196.235 | 48.085 | 1.0331 | 6 | 0 | 21 | 57.39 |
CC1=CS(=O)(=O)CC1NC(=O)C=O | CC1=CS(=O)(=O)CC1NC(=O)C=O | true | CCC(C)CC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 203.219 | 45.5385 | -0.9977 | 4 | 1 | 22 | 80.31 |
CC1CNC1C(=O)C1=CC=C(N)S1 | CC1CNC1C(=O)c1ccc(N)s1 | false | CC1CCC(C(C)C2CCC2C)C1 | O=C(c1cccs1)C1CCN1 | 196.275 | 54.0166 | 1.1209 | 4 | 2 | 25 | 55.12 |
C=CC1CC(=O)NOC2=CSN=C12 | C=CC1CC(=O)NOc2csnc21 | false | CCC1CC(C)CCC2CCCC21 | O=C1CCc2nscc2ON1 | 196.231 | 48.4397 | 1.2264 | 4 | 1 | 21 | 51.22 |
NC(=S)NCC(CC=NO)CC#C | C#CCC(CC=NO)CNC(N)=S | false | CCCCC(CCC)CCC(C)C | 199.279 | 56.6236 | 0.3092 | 3 | 3 | 26 | 70.64 | |
NCC1=CSC(C2=CN=CN2)=C1O | NCc1csc(-c2cnc[nH]2)c1O | false | CCC1CCC(C2CCCC2)C1C | c1csc(-c2cnc[nH]2)c1 | 195.247 | 51.4569 | 1.3025 | 4 | 3 | 22 | 74.93 |
N=CNC1=C2CCC=C2S(=O)(=O)N1 | N=CNC1=C2CCC=C2S(=O)(=O)N1 | true | CCCC1CC(C)(C)C2CCCC12 | O=S1(=O)NC=C2CCC=C21 | 199.235 | 48.3179 | 0.00537 | 3 | 3 | 22 | 82.05 |
CNC(CC#C)S(=O)(=O)C(C)C#C | C#CCC(NC)S(=O)(=O)C(C)C#C | false | CCCC(CC)C(C)(C)C(C)CC | 199.275 | 53.5125 | -0.0083 | 3 | 1 | 26 | 46.17 | |
CC1=C(C)C(SN1O)=NOCC#N | Cc1c(C)n(O)sc1=NOCC#N | false | CCCCCC1CC(C)C(C)C1C | N=c1cc[nH]s1 | 199.235 | 46.0955 | 0.75962 | 6 | 1 | 22 | 70.54 |
CN1CC2NS(=O)(=O)C3C2C3C1=O | CN1CC2NS(=O)(=O)C3C(C1=O)C23 | false | CC1CC2CC(C)(C)C3C2C3C1C | O=C1NCC2NS(=O)(=O)C3C1C23 | 202.235 | 44.2485 | -1.6254 | 3 | 1 | 23 | 66.48 |
CC1C2C(=CCS2(=O)=O)C=CC1=O | CC1C(=O)C=CC2=CCS(=O)(=O)C21 | false | CC1CCC2CCC(C)(C)C2C1C | O=C1C=CC2=CCS(=O)(=O)C2C1 | 198.243 | 48.9688 | 0.4848 | 3 | 0 | 23 | 51.21 |
CC1C2CC=CC1C2NC(=S)NO | CC1C2C=CCC1C2NC(=S)NO | false | CCC(C)CC1C2CCCC1C2C | C1=CC2CC(C1)C2 | 198.291 | 54.3449 | 1.0503 | 2 | 3 | 27 | 44.29 |
NC1=C(Cl)C2=C(S1)C(CO)C(O)C2 | Nc1sc2c(c1Cl)CC(O)C2CO | false | CCC1C(C)CC2C(C)C(C)CC12 | c1cc2c(s1)CCC2 | 219.693 | 53.279 | 0.9766 | 4 | 3 | 23 | 66.48 |
CC(C)C1CS(=O)(=O)C1(CO)CO | CC(C)C1CS(=O)(=O)C1(CO)CO | true | CCC1(CC)C(C(C)C)CC1(C)C | O=S1(=O)CCC1 | 208.279 | 49.0174 | -0.5896 | 4 | 2 | 29 | 74.6 |
NC(=S)N1C2CC(OC2=C)C1=NO | C=C1OC2CC1N(C(N)=S)C2=NO | false | CCC1C2CC(C)C(C2)C1C(C)C | C=C1OC2CC1NC2=N | 199.235 | 50.2639 | 0.0045 | 4 | 2 | 22 | 71.08 |
CCNC1=CN(N=C)C(=N)C=C1Cl | C=Nn1cc(NCC)c(Cl)cc1=N | false | CCCC1CC(CC)C(C)CC1C | N=c1cccc[nH]1 | 198.657 | 54.4074 | 1.51647 | 4 | 2 | 24 | 53.17 |
CCN(CC)C(=N)C=CS(O)(=O)=O | CCN(CC)C(=N)C=CS(=O)(=O)O | false | CCC(CC)C(C)CCC(C)(C)C | 206.267 | 51.3363 | 0.70697 | 3 | 2 | 27 | 81.46 | |
CCC1=C(CCC=O)C(=O)SN1C | CCc1c(CCC=O)c(=O)sn1C | false | CCCCC1C(C)CC(C)C1CC | O=c1cc[nH]s1 | 199.275 | 53.323 | 1.1407 | 4 | 0 | 26 | 39.07 |
CC12CNC(C=C1)C=CS(=O)(=O)N2 | CC12C=CC(C=CS(=O)(=O)N1)NC2 | false | CC1(C)CCC2CCC(C)(CC2)C1 | O=S1(=O)C=CC2C=CC(CN2)N1 | 200.263 | 50.5312 | -0.2802 | 3 | 2 | 25 | 58.2 |
O=CN1CC=CC1=NC1=NSN=C1 | O=CN1CC=CC1=Nc1cnsn1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(=Nc2cnsn2)NC1 | 194.219 | 48.914 | 0.5963 | 5 | 0 | 19 | 58.45 |
NC12CCC3NC3C1=NNS2(=O)=O | NC12CCC3NC3C1=NNS2(=O)=O | true | CC1(C)CCC2C3CC3CCC21C | O=S1(=O)NN=C2C3NC3CCC21 | 202.239 | 46.3546 | -1.9354 | 5 | 3 | 23 | 106.49 |
CC=C(CC=C)CN(N=C)C(N)=S | C=CCC(=CC)CN(N=C)C(N)=S | false | CCCC(CC)CC(CC)C(C)C | 197.307 | 61.6114 | 1.67 | 2 | 1 | 28 | 41.62 | |
CN1C2C(O)CC2NC2=NSN=C12 | CN1c2nsnc2NC2CC(O)C21 | false | CC1CC2CC3CCCC3C(C)C12 | C1CC2Nc3nsnc3NC12 | 198.251 | 50.1345 | -0.0984 | 6 | 2 | 23 | 61.28 |
CC1=C(CC(C)(C)C=C)SC=C1O | C=CC(C)(C)Cc1scc(O)c1C | false | CCC(C)(C)CC1CCC(C)C1C | c1ccsc1 | 196.315 | 58.4028 | 3.51682 | 2 | 1 | 29 | 20.23 |
COC1=CNC(=O)C2CC2S1(=O)=O | COC1=CNC(=O)C2CC2S1(=O)=O | true | CCC1CCC(C)C2CC2C1(C)C | O=C1NC=CS(=O)(=O)C2CC12 | 203.219 | 44.0495 | -0.6352 | 4 | 1 | 22 | 72.47 |
C=CCNCCN=C1NC(=O)NS1 | C=CCNCCN=c1[nH]c(=O)[nH]s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 200.267 | 52.7871 | -0.5592 | 4 | 3 | 25 | 73.04 |
CNS(=O)(=O)CNN(C)C(=O)C#C | C#CC(=O)N(C)NCS(=O)(=O)NC | false | CCC(C)C(C)CCC(C)(C)CC | 205.239 | 47.5852 | -1.9107 | 4 | 2 | 24 | 78.51 | |
NC1(CCOC1=O)C1=C(O)SC=C1 | NC1(c2ccsc2O)CCOC1=O | false | CC1CCCC1C1(C)CCCC1C | O=C1OCCC1c1ccsc1 | 199.231 | 47.4252 | 0.5546 | 5 | 2 | 22 | 72.55 |
CNCC(C)(CN)C=CS(N)(=O)=O | CNCC(C)(C=CS(N)(=O)=O)CN | false | CCCC(C)(CC)CCC(C)(C)C | 207.299 | 53.3353 | -1.027 | 4 | 3 | 30 | 98.21 | |
NC1C2OCCCNS(=O)(=O)C12N | NC1C2OCCCNS(=O)(=O)C12N | true | CC1C2CCCCCC(C)(C)C12C | O=S1(=O)NCCCOC2CC21 | 207.255 | 46.1733 | -2.3094 | 5 | 3 | 26 | 107.44 |
C1ON=C2SC=C3OCCCC1N23 | C1=C2OCCCC3CON=C(S1)N23 | false | C1CCC2CCC3CCCC(C1)C23 | C1=C2OCCCC3CON=C(S1)N23 | 198.247 | 49.874 | 1.3143 | 5 | 0 | 23 | 34.06 |
CC(=N)N1SC=C(C=O)C1=NN=C | C=NN=c1c(C=O)csn1C(C)=N | false | CCCC1C(CC)CCC1C(C)C | N=c1ccs[nH]1 | 196.235 | 51.6072 | 0.72367 | 6 | 1 | 21 | 70.57 |
CC12CC1(C)N(NC(N)=S)C(=O)N2 | CC12CC1(C)N(NC(N)=S)C(=O)N2 | true | CC(C)CC1C(C)CC2(C)CC12C | O=C1NC2CC2N1 | 200.267 | 51.7188 | -0.3191 | 2 | 3 | 25 | 70.39 |
O=C1CCC(N1)(C#N)C1=CN=CS1 | N#CC1(c2cncs2)CCC(=O)N1 | false | CCC1(C2CCCC2)CCC(C)C1 | O=C1CCC(c2cncs2)N1 | 193.231 | 46.7817 | 0.77198 | 4 | 1 | 20 | 65.78 |
ON(C=N)C(=S)N1C(C=O)C1C#C | C#CC1C(C=O)N1C(=S)N(O)C=N | false | CCC(C)C(C)C1C(CC)C1CC | C1CN1 | 197.219 | 49.3192 | -0.54553 | 4 | 2 | 20 | 67.4 |
CC1NCC2C1C(OC=O)S2(=O)=O | CC1NCC2C1C(OC=O)S2(=O)=O | true | CCCC1C2C(C)CCC2C1(C)C | O=S1(=O)CC2CNCC21 | 205.235 | 44.5995 | -1.1096 | 5 | 1 | 24 | 72.47 |
CC1NC(=S)NOCC2(N)CC1C2 | CC1NC(=S)NOCC2(N)CC1C2 | true | CC1CCCC2(C)CC(C2)C(C)C1 | S=C1NCC2CC(CON1)C2 | 201.295 | 53.9258 | -0.1083 | 3 | 3 | 28 | 59.31 |
CNC1=NC(=NO)C(Cl)=C2CCN12 | CNc1nc(=NO)c(Cl)c2n1CC2 | false | CCC1CC(CC)C2CCC2C1C | N=c1cc2n(cn1)CC2 | 200.629 | 47.8372 | 0.4242 | 5 | 2 | 22 | 62.44 |
COCC1=NN2SC=C(C#C)C2=N1 | C#Cc1csn2nc(COC)nc12 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2ccsn2n1 | 193.231 | 49.512 | 0.9185 | 5 | 0 | 20 | 39.42 |
CC1OC1S(=O)(=O)C=CCN=CN | CC1OC1S(=O)(=O)C=CCN=CN | true | CCCCCCC(C)(C)C1CC1C | C1CO1 | 204.251 | 49.9412 | -0.3533 | 4 | 1 | 25 | 85.05 |
CC1N=C2OC=NN2C2=C1C=NS2 | CC1N=C2OC=NN2c2sncc21 | false | CC1CC2CCCC2C2CCCC12 | C1=NN2C(=NCc3cnsc32)O1 | 194.219 | 50.02 | 1.3536 | 6 | 0 | 19 | 50.08 |
COCOC(=CN(C)C)S(N)(=O)=O | COCOC(=CN(C)C)S(N)(=O)=O | true | CCCCC(CC(C)C)C(C)(C)C | 210.255 | 47.8382 | -0.7441 | 5 | 1 | 27 | 81.86 | |
CC1=CC(=NS1)C1=C2CNC2=CS1 | Cc1cc(-c2scc3c2CN3)ns1 | false | CC1CCC(C2CCC3CCC32)C1 | c1cc(-c2scc3c2CN3)ns1 | 208.311 | 57.4907 | 3.10552 | 4 | 1 | 21 | 24.92 |
CC(O)CC1(CCOC1)S(O)(=O)=O | CC(O)CC1(S(=O)(=O)O)CCOC1 | false | CC(C)CC1(C(C)(C)C)CCCC1 | C1CCOC1 | 210.251 | 46.0134 | -0.1958 | 4 | 2 | 27 | 83.83 |
COC1=C2OCC(C)C2=CS1(=O)=O | COC1=C2OCC(C)C2=CS1(=O)=O | true | CCC1C2CCC(C)C2CC1(C)C | O=S1(=O)C=C2CCOC2=C1 | 202.231 | 46.1538 | 0.7805 | 4 | 0 | 23 | 52.6 |
CNC(=N)C1=C(SC=C1Cl)C(N)=O | CNC(=N)c1c(Cl)csc1C(N)=O | false | CCC(C)C1C(C)CCC1C(C)C | c1ccsc1 | 217.681 | 53.7353 | 1.04517 | 3 | 3 | 21 | 78.97 |
CC1(CC#C)C=CN2C(=N)SC=C12 | C#CCC1(C)C=Cn2c1csc2=N | false | CCCC1(C)CCC2C(C)CCC21 | N=c1scc2n1C=CC2 | 190.271 | 54.2957 | 1.79437 | 3 | 1 | 23 | 28.78 |
CNC1=CC(=CS1)C1OC=NN=C1 | CNc1cc(C2C=NN=CO2)cs1 | false | CCC1CCC(C2CCCCC2)C1 | C1=NN=CC(c2ccsc2)O1 | 195.247 | 54.6757 | 1.8752 | 5 | 1 | 22 | 45.98 |
CN1SC(N)=C(C(C=O)C=O)C1=O | Cn1sc(N)c(C(C=O)C=O)c1=O | false | CCC(CC)C1C(C)CC(C)C1C | O=c1ccs[nH]1 | 200.219 | 48.8414 | -0.4896 | 6 | 1 | 21 | 82.16 |
C=C1N=CNC(=S)NC2=CC=C1O2 | C=C1N=CNC(=S)Nc2ccc1o2 | false | CC1CCCC(C)C2CCC(C1)C2 | C=C1N=CNC(=S)Nc2ccc1o2 | 193.231 | 55.5904 | 1.5786 | 3 | 2 | 20 | 49.56 |
NCC1NC2=CSC(=O)N2C1C#C | C#CC1C(CN)Nc2csc(=O)n21 | false | CCC1CC2CCC(C)C2C1CC | O=c1scc2n1CCN2 | 195.247 | 52.9141 | -0.1631 | 5 | 2 | 22 | 60.05 |
O=S1(=O)OCCCC2CCNC1C2 | O=S1(=O)OCCCC2CCNC1C2 | true | CC1(C)CCCCC2CCCC1C2 | O=S1(=O)OCCCC2CCNC1C2 | 205.279 | 48.6205 | 0.4523 | 4 | 1 | 28 | 55.4 |
CC1(C)CC1C(=C)N1SC=NC1=N | C=C(C1CC1(C)C)n1scnc1=N | false | CC1CCCC1C(C)C1CC1(C)C | C=C(C1CC1)n1scnc1=N | 195.291 | 53.1767 | 1.94087 | 4 | 1 | 26 | 41.67 |
NN1CCCC2CC2C(O)S1(=O)=O | NN1CCCC2CC2C(O)S1(=O)=O | true | CC1CCCC2CC2C(C)C1(C)C | O=S1(=O)CC2CC2CCCN1 | 206.267 | 46.651 | -0.7598 | 4 | 2 | 27 | 83.63 |
COC1=C(SN=C1)C1=COCOC1 | COc1cnsc1C1=COCOC1 | false | CCC1CCCC1C1CCCCC1 | C1=C(c2ccns2)COCO1 | 199.231 | 48.547 | 1.4969 | 5 | 0 | 22 | 40.58 |
O=S1(=O)CCCON=CC2(CO2)C1 | O=S1(=O)CCCON=CC2(CO2)C1 | true | CC1(C)CCCCCCC2(CC2)C1 | O=S1(=O)CCCON=CC2(CO2)C1 | 205.235 | 46.3978 | -0.4237 | 5 | 0 | 24 | 68.26 |
CC(N(C)C1=CNC=C1)S(N)(=O)=O | CC(N(C)c1cc[nH]c1)S(N)(=O)=O | false | CC(C1CCCC1)C(C)C(C)(C)C | c1cc[nH]c1 | 203.267 | 51.7649 | 0.0854 | 3 | 2 | 26 | 79.19 |
CC1(CN=C2NCS(=O)(=O)O2)CN1 | CC1(CN=C2NCS(=O)(=O)O2)CN1 | true | CC1(C)CCC(CCC2(C)CC2)C1 | O=S1(=O)CNC(=NCC2CN2)O1 | 205.239 | 46.7172 | -1.3886 | 5 | 2 | 24 | 89.7 |
CC12OC3OC1C(C)(C=C2)S3(=O)=O | CC12C=CC3(C)C1OC(O2)S3(=O)=O | false | CC12CCC3(C)C1CC(C2)C3(C)C | O=S1(=O)C2OC3C=CC1C3O2 | 202.231 | 44.6158 | 0.201 | 4 | 0 | 23 | 52.6 |
O=CN1OCC23CN2S(=O)(=O)C=C13 | O=CN1OCC23CN2S(=O)(=O)C=C13 | true | CCC1CCC23CC2C(C)(C)CC13 | O=S1(=O)C=C2NOCC23CN31 | 202.191 | 40.2948 | -1.3708 | 4 | 0 | 19 | 66.69 |
C=CCCC1(CNS(=O)(=O)N1)C=O | C=CCCC1(C=O)CNS(=O)(=O)N1 | false | CCCCC1(CC)CCC(C)(C)C1 | O=S1(=O)NCCN1 | 204.251 | 48.2842 | -0.6721 | 3 | 2 | 25 | 75.27 |
CC1OCCC2=C(NC1=N)SN=C2 | CC1OCCc2cnsc2NC1=N | false | CC1CCCC2CCCC2CC1C | N=C1COCCc2cnsc2N1 | 197.263 | 52.5814 | 1.49347 | 4 | 2 | 24 | 58 |
CC1(C)NCS(=O)(=O)C(=O)CC1=O | CC1(C)NCS(=O)(=O)C(=O)CC1=O | true | CC1CC(C)C(C)(C)CCC1(C)C | O=C1CNCS(=O)(=O)C(=O)C1 | 205.235 | 45.6325 | -0.7737 | 5 | 1 | 24 | 80.31 |
ON1C2CC(=C)C3OC2C3NC1=S | C=C1CC2C3OC1C3NC(=S)N2O | false | CC1CC2C3CC2C(CC3C)C1C | C=C1CC2NC(=S)NC3C1OC23 | 198.247 | 49.3532 | 0.0302 | 3 | 2 | 23 | 44.73 |
CS(=O)(=O)COCC1CCC(O)C1 | CS(=O)(=O)COCC1CCC(O)C1 | true | CC1CCC(CCCC(C)(C)C)C1 | C1CCCC1 | 208.279 | 49.0106 | 0.1661 | 4 | 1 | 29 | 63.6 |
CC1C(C1(C)NC(N)=S)S(O)(=O)=O | CC1C(S(=O)(=O)O)C1(C)NC(N)=S | false | CC(C)CC1(C)C(C)C1C(C)(C)C | C1CC1 | 224.307 | 52.8267 | -0.5156 | 3 | 3 | 25 | 92.42 |
CC1(C)CC(CS1(=O)=O)C(=C)C=C | C=CC(=C)C1CC(C)(C)S(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 200.303 | 55.3098 | 1.9419 | 2 | 0 | 29 | 34.14 |
OC1=CC(NC=N)=C2CCC2=C1Cl | N=CNc1cc(O)c(Cl)c2c1CC2 | false | CCCC1CC(C)C(C)C2CCC12 | c1ccc2c(c1)CC2 | 196.637 | 52.9312 | 2.16317 | 2 | 3 | 22 | 56.11 |
CCC(=C)C(=N)N1CC(C)S1(=O)=O | C=C(CC)C(=N)N1CC(C)S1(=O)=O | false | CCC(C)C(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 202.279 | 52.2455 | 0.96377 | 3 | 1 | 27 | 61.23 |
CC1CS(=O)(=O)C2CC3NC3C2N1 | CC1CS(=O)(=O)C2CC3NC3C2N1 | true | CC1CC2C3CC3CC2C(C)(C)C1 | O=S1(=O)CCNC2C3NC3CC21 | 202.279 | 49.2892 | -1.1258 | 4 | 2 | 27 | 68.11 |
CC=C(CC=C(C)NC(N)=S)C=C | C=CC(=CC)CC=C(C)NC(N)=S | false | CCC(CC)CCC(C)CC(C)C | 196.319 | 62.2491 | 2.2458 | 1 | 2 | 29 | 38.05 |
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