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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=CSC(=N1)C1CC=C(C)O1 | COc1csc(C2CC=C(C)O2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=COC(c2nccs2)C1 | 197.259 | 50.866 | 2.5169 | 4 | 0 | 24 | 31.35 |
CC12CCC(CC1C1=CC=CS1)C2 | CC12CCC(CC1c1cccs1)C2 | false | CC12CCC(CC1C1CCCC1)C2 | c1csc(C2CC3CCC2C3)c1 | 192.327 | 57.125 | 4.0418 | 1 | 0 | 29 | 0 |
C=C1CON=CS(=O)(=O)NC1C#N | C=C1CON=CS(=O)(=O)NC1C#N | true | CCC1CC(C)(C)CCCCC1C | C=C1CNS(=O)(=O)C=NOC1 | 201.207 | 45.0405 | -0.67232 | 5 | 1 | 20 | 91.55 |
CCCOC(OC)S(=O)(=O)C=CN | CCCOC(OC)S(=O)(=O)C=CN | true | CCCCC(CC)C(C)(C)CCC | 209.267 | 49.2872 | 0.1877 | 5 | 1 | 28 | 78.62 | |
COC(=O)C1=CSN=C1NC(C)=O | COC(=O)c1csnc1NC(C)=O | false | CCC(C)C1CCCC1CC(C)C | c1cnsc1 | 200.219 | 47.7572 | 0.8881 | 5 | 1 | 21 | 68.29 |
OCC=C(OCC#C)C1=CSC=N1 | C#CCOC(=CCO)c1cscn1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 195.243 | 51.9618 | 1.1261 | 4 | 1 | 22 | 42.35 |
CC1(O)CN(CC1=CCN)C(N)=S | CC1(O)CN(C(N)=S)CC1=CCN | false | CCCC1CC(C(C)C)CC1(C)C | C=C1CCNC1 | 201.295 | 56.1196 | -0.8183 | 3 | 3 | 28 | 75.51 |
CC1NCC1C1=C(NC(=O)S1)C#N | CC1NCC1c1sc(=O)[nH]c1C#N | false | CCC1CC(C)CC1C1CCC1C | O=c1[nH]cc(C2CNC2)s1 | 195.247 | 49.8604 | 0.38338 | 4 | 2 | 22 | 68.68 |
CN(C)C(CC1=NSC(C)=N1)=NO | Cc1nc(CC(=NO)N(C)C)ns1 | false | CCC(CC1CCC(C)C1)C(C)C | c1ncsn1 | 200.267 | 51.2585 | 0.73832 | 5 | 1 | 25 | 61.61 |
C#CC(CC1=CSN=N1)NCC#N | C#CC(Cc1csnn1)NCC#N | false | CCCCC(CC)CC1CCCC1 | c1csnn1 | 192.247 | 49.8497 | 0.19558 | 5 | 1 | 21 | 61.6 |
CC#CC1(O)CCONS(=O)(=O)C1 | CC#CC1(O)CCONS(=O)(=O)C1 | true | CCCC1(C)CCCCC(C)(C)C1 | O=S1(=O)CCCCON1 | 205.235 | 45.8913 | -1.0045 | 4 | 2 | 24 | 75.63 |
CCC(CS(=O)(=O)CC(N)=N)C#N | CCC(C#N)CS(=O)(=O)CC(=N)N | false | CCC(CC)CC(C)(C)CC(C)C | 203.267 | 49.9619 | -0.11305 | 4 | 2 | 26 | 107.8 | |
CC1=C2SN=C1C=CCCN1CC21 | Cc1c2nsc1C1CN1CCC=C2 | false | CC1C2CCCCC3CC3C1CC2 | C1=Cc2cc(sn2)C2CN2CC1 | 192.287 | 54.816 | 2.22512 | 3 | 0 | 25 | 15.9 |
NC(C(C=CC=C)=NO)S(N)(=O)=O | C=CC=CC(=NO)C(N)S(N)(=O)=O | false | CCCCC(CC)C(C)C(C)(C)C | 205.239 | 49.6411 | -0.8679 | 5 | 3 | 24 | 118.77 | |
CC(C)C1=C(N=NS1)N1C(C)C1C | CC(C)c1snnc1N1C(C)C1C | false | CC(C)C1CCCC1C1C(C)C1C | c1snnc1N1CC1 | 197.307 | 55.401 | 2.2585 | 4 | 0 | 28 | 28.79 |
OC12C(CNS1(=O)=O)NCC2C=O | O=CC1CNC2CNS(=O)(=O)C12O | false | CCC1CCC2CCC(C)(C)C12C | O=S1(=O)NCC2NCCC21 | 206.223 | 43.217 | -2.6051 | 5 | 3 | 23 | 95.5 |
CC(CC1=C(Cl)C=NO1)(C#N)C#N | CC(C#N)(C#N)Cc1oncc1Cl | false | CCC(C)(CC)CC1CCCC1C | c1cnoc1 | 195.609 | 44.55 | 1.92396 | 4 | 0 | 19 | 73.61 |
CC1(CC(=N)NO)OC2=CSN=C12 | CC1(CC(=N)NO)Oc2csnc21 | false | CCC(C)CC1(C)CC2CCCC21 | c1snc2c1OC2 | 199.235 | 47.3599 | 1.09687 | 5 | 3 | 22 | 78.23 |
CN1SN=C(C1=O)C1=CC2CC2C1 | Cn1snc(C2=CC3CC3C2)c1=O | false | CC1CCC(C2CC3CC3C2)C1C | O=c1[nH]snc1C1=CC2CC2C1 | 194.259 | 51.546 | 1.265 | 4 | 0 | 23 | 34.89 |
C=CN(C(=S)N1CC1)C1(CC1)C=O | C=CN(C(=S)N1CC1)C1(C=O)CC1 | false | CCC(C(C)C1CC1)C1(CC)CC1 | S=C(NC1CC1)N1CC1 | 196.275 | 54.236 | 0.7639 | 2 | 0 | 25 | 23.32 |
CC1(C)CC2CN2NC(=S)N1C=N | CC1(C)CC2CN2NC(=S)N1C=N | true | CCC1C(C)CC2CC2CC1(C)C | S=C1NCCC2CN2N1 | 198.295 | 55.5464 | 0.55147 | 3 | 2 | 27 | 42.13 |
NC1CCC#CC2=CSC=C2CC1 | NC1CCC#Cc2cscc2CC1 | false | CC1CCCCC2CCCC2CC1 | C1#Cc2cscc2CCCCC1 | 191.299 | 56.7274 | 2.1533 | 2 | 1 | 26 | 26.02 |
NC1=NC=CC(CS(=O)(=O)C1)=NO | NC1=NC=CC(=NO)CS(=O)(=O)C1 | false | CCC1CCCC(C)CC(C)(C)C1 | N=C1C=CN=CCS(=O)(=O)C1 | 203.223 | 48.6377 | -0.8841 | 6 | 2 | 22 | 105.11 |
CC1=C(Cl)C(C2CC2)=C(S1)[N+]([O-])=O | Cc1sc([N+](=O)[O-])c(C2CC2)c1Cl | false | CC(C)C1CC(C)C(C)C1C1CC1 | c1cc(C2CC2)cs1 | 217.677 | 52.6954 | 3.49552 | 3 | 0 | 21 | 43.14 |
C1N(C2=NN=CS2)C11C=CC2OC12 | C1=CC2(CN2c2nncs2)C2OC12 | false | C1CCC(C2CC23CCC2CC23)C1 | C1=CC2(CN2c2nncs2)C2OC12 | 193.231 | 47.787 | 0.4341 | 5 | 0 | 20 | 41.32 |
CC1=NOCS(=O)(=O)OCC1(C)N | CC1=NOCS(=O)(=O)OCC1(C)N | true | CC1CCCC(C)(C)CCC1(C)C | O=S1(=O)CON=CCCO1 | 208.239 | 46.5252 | -0.5862 | 6 | 1 | 25 | 90.98 |
CC(C)C1(C)OCC=NNS1(=O)=O | CC(C)C1(C)OCC=NNS1(=O)=O | true | CC(C)C1(C)CCCCCC1(C)C | O=S1(=O)COCC=NN1 | 206.267 | 49.7425 | 0.294 | 4 | 1 | 27 | 67.76 |
CC1(COC=C1)NC1=CC(O)=CS1 | CC1(Nc2cc(O)cs2)C=COC1 | false | CC1CCC(CC2(C)CCCC2)C1 | C1=CC(Nc2cccs2)CO1 | 197.259 | 53.1035 | 2.1682 | 4 | 2 | 24 | 41.49 |
CC1OC(=C)C2C(OS(C)(=O)=O)C12 | C=C1OC(C)C2C(OS(C)(=O)=O)C12 | false | CC1CC(C)C2C(CC(C)(C)C)C12 | C=C1OCC2CC12 | 204.247 | 46.3838 | 0.5096 | 4 | 0 | 25 | 52.6 |
CCC1=NC2=C(NC3CNC2C3)S1 | CCc1nc2c(s1)NC1CNC2C1 | false | CCC1CC2CC3CCC(C3)C2C1 | c1nc2c(s1)NC1CNC2C1 | 195.291 | 54.2634 | 1.534 | 4 | 2 | 26 | 36.95 |
CCON=C1OC2=C(N=CS2)N1C | CCON=c1oc2scnc2n1C | false | CCCCC1CC2CCCC2C1C | N=c1[nH]c2ncsc2o1 | 199.235 | 48.046 | 1.08 | 6 | 0 | 22 | 52.55 |
C=CN=CNC1=CC=C(CC#N)S1 | C=CN=CNc1ccc(CC#N)s1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 191.259 | 55.9477 | 2.39788 | 3 | 1 | 22 | 48.18 |
COS(=O)(=O)C(C)CC1OC1C=O | COS(=O)(=O)C(C)CC1OC1C=O | true | CCC1CC1CC(C)C(C)(C)CC | C1CO1 | 208.235 | 44.7328 | -0.2925 | 5 | 0 | 25 | 72.97 |
CC1OC1C1(OC1S(C)(=O)=O)C=O | CC1OC1C1(C=O)OC1S(C)(=O)=O | false | CCC1(C2CC2C)CC1C(C)(C)C | C1OC1C1CO1 | 206.219 | 42.8468 | -0.8877 | 5 | 0 | 23 | 76.27 |
COC(C)C1=C(NC=N)SC(O)=C1 | COC(C)c1cc(O)sc1NC=N | false | CCCC1CC(C)CC1C(C)CC | c1ccsc1 | 200.263 | 53.8142 | 2.18007 | 4 | 3 | 25 | 65.34 |
C=CC1=C(NC2=CSC=C12)OC=O | C=Cc1c(OC=O)[nH]c2cscc12 | false | CCCC1CC2CCCC2C1CC | c1cc2cscc2[nH]1 | 193.227 | 52.9587 | 2.4076 | 3 | 1 | 20 | 42.09 |
O=C1NSC2=C1C1CCN3CC2C13 | O=c1[nH]sc2c1C1CCN3CC2C13 | false | CC1CCC2C3CC4CCC(C12)C43 | O=c1[nH]sc2c1C1CCN3CC2C13 | 194.259 | 50.3997 | 0.7051 | 3 | 1 | 23 | 36.1 |
O=C1NC2=C(NC(=S)NC2)C2CC12 | O=C1NC2=C(NC(=S)NC2)C2CC12 | true | CC1CCC2CC(C)C3CC3C2C1 | O=C1NC2=C(NC(=S)NC2)C2CC12 | 195.247 | 50.5021 | -0.5584 | 2 | 3 | 22 | 53.16 |
N#CC1=CN=C2SC3=C(NC=C3)N12 | N#Cc1cnc2sc3cc[nH]c3n12 | false | CCC1CCC2CC3CCCC3C12 | c1cn2c(n1)sc1cc[nH]c12 | 188.215 | 49.6407 | 1.74878 | 4 | 1 | 17 | 56.88 |
CC1(C)CCC2=C(SC=N2)C(=O)O1 | CC1(C)CCc2ncsc2C(=O)O1 | false | CC1CC(C)(C)CCC2CCCC12 | O=C1OCCCc2ncsc21 | 197.259 | 49.9295 | 2.0247 | 4 | 0 | 24 | 39.19 |
NC(=O)C(=C)N1C(=N)OCS1(=O)=O | C=C(C(N)=O)N1C(=N)OCS1(=O)=O | false | CC(C)C(C)C1C(C)CCC1(C)C | N=C1NS(=O)(=O)CO1 | 205.195 | 42.7719 | -1.46033 | 5 | 2 | 20 | 113.55 |
CC12CN1CCC(=O)C(O)S2(=O)=O | CC12CN1CCC(=O)C(O)S2(=O)=O | true | CC1CCC2CC2(C)C(C)(C)C1C | O=C1CCN2CC2S(=O)(=O)C1 | 205.235 | 44.5286 | -1.2758 | 5 | 1 | 24 | 74.45 |
CC12CS(=O)(=O)N1OC(CC2)C#N | CC12CCC(C#N)ON1S(=O)(=O)C2 | false | CCC1CCC2(C)CC(C)(C)C2C1 | O=S1(=O)CC2CCCON21 | 202.235 | 43.7508 | 0.00808 | 4 | 0 | 23 | 70.4 |
OC1CC1C1=CSC(CC2CO2)=C1 | OC1CC1c1csc(CC2CO2)c1 | false | CC1CC1C1CCC(CC2CC2)C1 | c1sc(CC2CO2)cc1C1CC1 | 196.271 | 51.1278 | 1.5376 | 3 | 1 | 25 | 32.76 |
CC=C1CS(=O)(=O)C(C)=NN=CO1 | CC=C1CS(=O)(=O)C(C)=NN=CO1 | true | CCC1CCCCC(C)C(C)(C)C1 | C=C1CS(=O)(=O)C=NN=CO1 | 202.235 | 50.2298 | 0.6969 | 5 | 0 | 23 | 68.09 |
CC(C)(O)C1CCC2=C(N1)N=CS2 | CC(C)(O)C1CCc2scnc2N1 | false | CC(C)(C)C1CCC2CCCC2C1 | c1nc2c(s1)CCCN2 | 198.291 | 54.1435 | 1.6407 | 4 | 2 | 27 | 45.15 |
O=S1(=O)C=CN2OC3CNNC3=C12 | O=S1(=O)C=CN2OC3CNNC3=C21 | false | CC1(C)CCC2CC3CCCC3C21 | O=S1(=O)C=CN2OC3CNNC3=C21 | 201.207 | 42.9362 | -1.2213 | 6 | 2 | 20 | 70.67 |
NC1CC11OCC2C1NC(=S)N2O | NC1CC12OCC1C2NC(=S)N1O | false | CC1CC2C(CCC23CC3C)C1C | S=C1NC2COC3(CC3)C2N1 | 201.251 | 48.2106 | -1.1971 | 4 | 3 | 24 | 70.75 |
CN1C(=N)C(=O)C2=C1SN=C2C=C | C=Cc1nsc2c1C(=O)C(=N)N2C | false | CCC1CCC2C(C)C(C)C(C)C12 | N=C1Nc2sncc2C1=O | 193.231 | 52.6652 | 1.39587 | 4 | 1 | 20 | 57.05 |
CCNCC1(CN1)C1OCS1(=O)=O | CCNCC1(C2OCS2(=O)=O)CN1 | false | CCCCC1(C2CCC2(C)C)CC1 | O=S1(=O)COC1C1CN1 | 206.267 | 47.9372 | -1.3335 | 5 | 2 | 27 | 77.34 |
CNS(=O)(=O)C1=CC2CC(C2)C1O | CNS(=O)(=O)C1=CC2CC(C2)C1O | true | CCC(C)(C)C1CC2CC(C2)C1C | C1=CC2CC(C1)C2 | 203.263 | 48.2833 | -0.1798 | 3 | 2 | 26 | 66.4 |
CCC1NC2=C(N)SC(C=CC)=C12 | CC=Cc1sc(N)c2c1C(CC)N2 | false | CCCC1CC(C)C2CC(CC)C12 | c1scc2c1CN2 | 194.303 | 60.0941 | 3.24 | 3 | 2 | 27 | 38.05 |
CCC1C(C)(CC=CS1(=O)=O)C#N | CCC1C(C)(C#N)CC=CS1(=O)=O | false | CCC1C(C)(C)CCCC1(C)CC | O=S1(=O)C=CCCC1 | 199.275 | 50.4758 | 1.62708 | 3 | 0 | 26 | 57.93 |
CC1C(COC=C)N2C1=CSC2=O | C=COCC1C(C)c2csc(=O)n21 | false | CCCCC1C(C)C2CCC(C)C12 | O=c1scc2n1CC2 | 197.259 | 52.18 | 1.7281 | 4 | 0 | 24 | 31.23 |
OCCC(OC=C)C1=NC=C(O)S1 | C=COC(CCO)c1ncc(O)s1 | false | CCCC(CCC)C1CCC(C)C1 | c1cscn1 | 201.247 | 49.5046 | 1.4323 | 5 | 2 | 24 | 62.58 |
COC(C)C1=C(C)OS(=O)(=O)C1=C | C=C1C(C(C)OC)=C(C)OS1(=O)=O | false | CCC(C)C1C(C)CC(C)(C)C1C | C=C1C=COS1(=O)=O | 204.247 | 48.3158 | 1.169 | 4 | 0 | 25 | 52.6 |
CS(=O)(=O)C=C1CCC2OC=CC12 | CS(=O)(=O)C=C1CCC2OC=CC12 | true | CC(C)(C)CC1CCC2CCCC21 | C=C1CCC2OC=CC12 | 200.259 | 49.6638 | 1.2374 | 3 | 0 | 25 | 43.37 |
CS(=O)(=O)N1CCC2CC2C1C=C | C=CC1C2CC2CCN1S(C)(=O)=O | false | CCC1C2CC2CCC1C(C)(C)C | C1CC2CC2CN1 | 201.291 | 51.7488 | 0.8424 | 2 | 0 | 28 | 37.38 |
CNC(=N)ON=CC1COS1(=O)=O | CNC(=N)ON=CC1COS1(=O)=O | true | CCC(C)CCCC1CCC1(C)C | O=S1(=O)CCO1 | 207.211 | 45.0232 | -1.12843 | 6 | 2 | 22 | 100.84 |
O=NC1=CNC2=C(CC#C)SN=C12 | C#CCc1snc2c(N=O)c[nH]c12 | false | CCCC1CCC2C(CC)CCC12 | c1cc2nscc2[nH]1 | 191.215 | 51.9627 | 2.198 | 4 | 1 | 18 | 58.11 |
CN1NCC2=C(C=C(S2)C=O)C1=O | CN1NCc2sc(C=O)cc2C1=O | false | CCC1CC2CCC(C)C(C)C2C1 | O=C1NNCc2sccc21 | 196.231 | 48.6397 | 0.6508 | 4 | 1 | 21 | 49.41 |
C1OC2C1CCC1C2C2=NSC=C12 | c1snc2c1C1CCC3COC3C21 | false | C1CC2C(C1)C1C3CCC3CCC21 | c1snc2c1C1CCC3COC3C21 | 193.271 | 50.06 | 2.1327 | 3 | 0 | 24 | 22.12 |
O=S1(=O)NOCC=C1C1=CC=CO1 | O=S1(=O)NOCC=C1c1ccco1 | false | CC1(C)CCCCC1C1CCCC1 | O=S1(=O)NOCC=C1c1ccco1 | 201.203 | 44.6925 | 0.4851 | 4 | 1 | 20 | 68.54 |
CN=C1SN=CN1CCC1CCC1 | CN=c1sncn1CCC1CCC1 | false | CCC1CCCC1CCC1CCC1 | N=c1sncn1CCC1CCC1 | 197.307 | 53.549 | 1.6653 | 4 | 0 | 28 | 30.18 |
CC1=NC(=O)OC(C=CC=C)=C1Cl | C=CC=Cc1oc(=O)nc(C)c1Cl | false | CCCCC1CC(C)CC(C)C1C | O=c1nccco1 | 197.621 | 51.751 | 2.19582 | 3 | 0 | 21 | 43.1 |
CC12CNCC1(O2)S(=O)(=O)C(N)=O | CC12CNCC1(S(=O)(=O)C(N)=O)O2 | false | CC(C)C(C)(C)C12CCCC1(C)C2 | C1NCC2OC12 | 206.223 | 43.5939 | -1.4317 | 5 | 2 | 23 | 101.79 |
OCCC12NN=CC1C1=CSN=C21 | OCCC12NN=CC1c1csnc12 | false | CCCC12CCCC1C1CCCC12 | C1=NNC2c3nscc3C12 | 195.247 | 49.8635 | 0.407 | 5 | 2 | 22 | 57.51 |
CC(C(N)=O)C1=NOC2=CSN=C12 | CC(C(N)=O)c1noc2csnc12 | false | CC(C)C(C)C1CCC2CCCC21 | c1noc2csnc12 | 197.219 | 47.2904 | 0.8731 | 5 | 1 | 20 | 82.01 |
OCC1CN1CS(=O)(=O)C1CCN1 | O=S(=O)(CN1CC1CO)C1CCN1 | false | CCC1CC1CC(C)(C)C1CCC1 | O=S(=O)(CN1CC1)C1CCN1 | 206.267 | 47.7743 | -1.6454 | 5 | 2 | 27 | 69.41 |
CC1OC2C(CC(=C)NS2(=O)=O)=C1 | C=C1CC2=CC(C)OC2S(=O)(=O)N1 | false | CC1CC2CC(C)CC(C)(C)C2C1 | C=C1CC2=CCOC2S(=O)(=O)N1 | 201.247 | 48.2305 | 0.4944 | 3 | 1 | 24 | 55.4 |
CCN1C(=S)NOCC(=CC)C1=O | CC=C1CONC(=S)N(CC)C1=O | false | CCC1CCCC(C)C(CC)C1C | C=C1CONC(=S)NC1=O | 200.263 | 52.8297 | 0.6009 | 3 | 1 | 25 | 41.57 |
CC(C)(O)CC1=CC2=C(OC=N2)S1 | CC(C)(O)Cc1cc2ncoc2s1 | false | CC(C)(C)CC1CC2CCCC2C1 | c1nc2ccsc2o1 | 197.259 | 51.8878 | 2.2027 | 4 | 1 | 24 | 46.26 |
CC=CC1N=C2N=CSN2C1=NO | CC=CC1N=C2N=CSN2C1=NO | true | CCCC1CC2CCCC2C1CC | N=C1CN=C2N=CSN12 | 196.235 | 53.1805 | 1.0805 | 5 | 1 | 21 | 60.55 |
CCCN1C=CC(C)(C)ONC1=S | CCCN1C=CC(C)(C)ONC1=S | true | CCCC1CCC(C)(C)CCC1C | S=C1NC=CCON1 | 200.307 | 57.0347 | 1.8104 | 2 | 1 | 29 | 24.5 |
CC1(CCC1CNC(=S)NO)C=C | C=CC1(C)CCC1CNC(=S)NO | false | CCC(C)CCC1CCC1(C)CC | C1CCC1 | 200.307 | 56.5509 | 1.442 | 2 | 3 | 29 | 44.29 |
CN1N=C2C(CC2(C)N)=C(Cl)C1=N | Cn1nc2c(c(Cl)c1=N)CC2(C)N | false | CC1CC2C(CC2(C)C)C(C)C1C | N=c1cc2c(n[nH]1)CC2 | 198.657 | 49.3161 | 0.28297 | 4 | 2 | 24 | 67.69 |
CC(C=O)C(NC(N)=S)(C=C)C#C | C#CC(C=C)(NC(N)=S)C(C)C=O | false | CCC(C)C(CC)(CC)CC(C)C | 196.275 | 56.9101 | 0.2126 | 2 | 2 | 25 | 55.12 | |
CC1C2NS(=O)(=O)CCC(N)C12C | CC1C2NS(=O)(=O)CCC(N)C12C | true | CC1CCC(C)(C)CC2C(C)C12C | O=S1(=O)CCCC2CC2N1 | 204.295 | 50.5739 | -0.3386 | 3 | 2 | 29 | 72.19 |
CC1C2CC3C(O)C3OC1S2(=O)=O | CC1C2CC3C(O)C3OC1S2(=O)=O | true | CC1C2CC3C(C)C(CC12)C3(C)C | O=S1(=O)C2CC3CC3OC1C2 | 204.247 | 44.6466 | -0.4748 | 4 | 1 | 25 | 63.6 |
CC1ON=C(C)C=CC1S(O)(=O)=O | CC1=NOC(C)C(S(=O)(=O)O)C=C1 | false | CC1CCC(C)C(C(C)(C)C)CC1 | C1=CCCON=C1 | 205.235 | 48.1326 | 0.5936 | 4 | 1 | 24 | 75.96 |
O=S1(=O)CCC2CC1CCN=CN2 | O=S1(=O)CCC2CC1CCN=CN2 | true | CC1(C)CCC2CCCCCC1C2 | O=S1(=O)CCC2CC1CCN=CN2 | 202.279 | 51.7085 | -0.0462 | 4 | 1 | 27 | 58.53 |
CC(=C)N(C=NO)C(=S)NCCN | C=C(C)N(C=NO)C(=S)NCCN | false | CCCCC(C)C(CCC)C(C)C | 202.283 | 56.5866 | 0.0727 | 4 | 3 | 27 | 73.88 | |
CC12CC1OC1=CCNS(=O)(=O)C21 | CC12CC1OC1=CCNS(=O)(=O)C12 | false | CC1(C)CCCC2CC3CC3(C)C21 | O=S1(=O)NCC=C2OC3CC3C21 | 201.247 | 46.3905 | -0.0193 | 3 | 1 | 24 | 55.4 |
CN1CC2=C(Cl)C(Cl)=C(N2)C1C#N | CN1Cc2[nH]c(c(Cl)c2Cl)C1C#N | false | CCC1C(C)CC2CC1C(C)C2C | c1cc2[nH]c1CNC2 | 216.071 | 50.6337 | 2.33158 | 2 | 1 | 20 | 42.82 |
CC1N2CCC3OCC2C3S1(=O)=O | CC1N2CCC3OCC2C3S1(=O)=O | true | CC1C2CCC3CCC2C3C1(C)C | O=S1(=O)CN2CCC3OCC2C31 | 203.263 | 47.0208 | -0.3975 | 4 | 0 | 26 | 46.61 |
CCC1N(C)C(=S)NN=C1C(N)=O | CCC1C(C(N)=O)=NNC(=S)N1C | false | CCC1C(C)C(C)CCC1C(C)C | S=C1NCC=NN1 | 200.267 | 54.2051 | -0.5738 | 3 | 2 | 25 | 70.72 |
CN1CC2(OC=COC=C2)S1(=O)=O | CN1CC2(C=COC=CO2)S1(=O)=O | false | CC1CC2(CCCCCC2)C1(C)C | O=S1(=O)NCC12C=COC=CO2 | 203.219 | 44.7308 | -0.0104 | 4 | 0 | 22 | 55.84 |
CC1CNN=C1CC1=NC(=O)NS1 | CC1CNN=C1Cc1nc(=O)[nH]s1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1nc(CC2=NNCC2)s[nH]1 | 198.251 | 51.0404 | -0.0308 | 5 | 2 | 23 | 70.14 |
OCCC1CC2C1CS(=O)(=O)C2O | O=S1(=O)CC2C(CCO)CC2C1O | false | CCCC1CC2C1CC(C)(C)C2C | O=S1(=O)CC2CCC2C1 | 206.263 | 46.5834 | -0.6321 | 4 | 2 | 27 | 74.6 |
COC1=C(SN=N1)C1(CNC1)OC | COc1nnsc1C1(OC)CNC1 | false | CCC1CCCC1C1(CC)CCC1 | c1nnsc1C1CNC1 | 201.251 | 48.0177 | -0.0084 | 6 | 1 | 24 | 56.27 |
CC=CCNC=C(C#C)S(N)(=O)=O | C#CC(=CNCC=CC)S(N)(=O)=O | false | CCCCCCC(CC)C(C)(C)C | 200.263 | 52.8399 | -0.0848 | 3 | 2 | 25 | 72.19 | |
COC1C2CCS(=O)(=O)C1OC2=C | C=C1OC2C(OC)C1CCS2(=O)=O | false | CCC1C2CCC(C)(C)C1CC2C | C=C1OC2CC1CCS2(=O)=O | 204.247 | 46.7038 | 0.3061 | 4 | 0 | 25 | 52.6 |
N=C1C=CNC2=NSC(N3CC3)=C12 | N=c1cc[nH]c2nsc(N3CC3)c12 | false | CC1CCCC2CCC(C3CC3)C12 | N=c1cc[nH]c2nsc(N3CC3)c12 | 192.247 | 52.0384 | 0.92387 | 4 | 2 | 21 | 55.54 |
CCC(C)CS(=O)(=O)C(=O)NN=C | C=NNC(=O)S(=O)(=O)CC(C)CC | false | CCCC(C)C(C)(C)CC(C)CC | 206.267 | 51.3225 | 0.7725 | 4 | 1 | 27 | 75.6 | |
CC1CNCC=C2NC(=S)N3CC123 | CC1CNCC=C2NC(=S)N3CC213 | false | CC1CC2CCCCC(C)C23CC13 | S=C1NC2=CCNCCC23CN13 | 195.291 | 55.2874 | 0.0521 | 2 | 2 | 26 | 27.07 |
CC1CCOC2CC1NS(=O)(=O)C2 | CC1CCOC2CC1NS(=O)(=O)C2 | true | CC1CCCC2CC1CC(C)(C)C2 | O=S1(=O)CC2CC(CCCO2)N1 | 205.279 | 48.8485 | 0.1031 | 3 | 1 | 28 | 55.4 |
CC#CC1CN1C1=NC(=O)SN1C | CC#CC1CN1c1nc(=O)sn1C | false | CCCC1CC1C1CC(C)CC1C | O=c1nc(N2CC2)[nH]s1 | 195.247 | 51.939 | 0.0537 | 5 | 0 | 22 | 37.9 |
CNC1=NOC2=C1SC(CC=C)=C2 | C=CCc1cc2onc(NC)c2s1 | false | CCCC1CC2CCC(CC)C2C1 | c1cc2oncc2s1 | 194.259 | 55.3337 | 2.6595 | 4 | 1 | 23 | 38.06 |
C1OC(C2=CC=NS2)C2=NOC=C12 | c1cc(C2OCc3conc32)sn1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(C2OCc3conc32)sn1 | 194.215 | 45.249 | 1.7507 | 5 | 0 | 19 | 48.15 |
CC(C(CC#C)NC(N)=S)C1CO1 | C#CCC(NC(N)=S)C(C)C1CO1 | false | CCCC(CC(C)C)C(C)C1CC1 | C1CO1 | 198.291 | 56.0631 | 0.2464 | 2 | 2 | 27 | 50.58 |
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