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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C(C1CN1)C1=NNC=C1 | NS(=O)(=O)C(c1cc[nH]n1)C1CN1 | false | CC(C)(C)C(C1CCCC1)C1CC1 | c1cc(CC2CN2)n[nH]1 | 202.239 | 46.2266 | -1.2889 | 4 | 3 | 23 | 110.78 |
CNC1(C)CCCC(C)=CS1(=O)=O | CNC1(C)CCCC(C)=CS1(=O)=O | true | CCC1(C)CCCC(C)CC1(C)C | O=S1(=O)C=CCCCC1 | 203.307 | 53.9925 | 1.4245 | 3 | 1 | 30 | 46.17 |
O=CCCN1C2CS(=O)(=O)C(=O)C12 | O=CCCN1C2CS(=O)(=O)C(=O)C21 | false | CCCCC1C2CC(C)(C)C(C)C12 | O=C1C2NC2CS1(=O)=O | 203.219 | 43.7568 | -1.4168 | 5 | 0 | 22 | 71.29 |
CC=C(CN)N1SC=C2N=CN=C12 | CC=C(CN)n1scc2ncnc1-2 | false | CCC(CC)C1CCC2CCCC21 | c1nc2cs[nH]c-2n1 | 194.263 | 53.5224 | 1.2639 | 5 | 1 | 23 | 56.73 |
CN=C1CC2(COC2)NC(=S)NN1 | CN=C1CC2(COC2)NC(=S)NN1 | true | CCC1CCC(C)CC2(CCC2)C1 | N=C1CC2(COC2)NC(=S)NN1 | 200.267 | 53.5311 | -0.8439 | 3 | 3 | 25 | 57.68 |
C=CC1OC2CC2C2=C(O1)SN=C2 | C=CC1Oc2sncc2C2CC2O1 | false | CCC1CC2CCCC2C2CC2C1 | c1nsc2c1C1CC1OCO2 | 195.243 | 48.958 | 1.9201 | 4 | 0 | 22 | 31.35 |
O=S1(=O)CCNC(=S)N2CC2CC1 | O=S1(=O)CCNC(=S)N2CC2CC1 | true | CC1CCCC(C)(C)CCC2CC12 | O=S1(=O)CCNC(=S)N2CC2CC1 | 220.319 | 54.3655 | -0.6364 | 3 | 1 | 25 | 49.18 |
O=C1C2CC3CC=CC2S(=O)(=O)C13 | O=C1C2CC3CC=CC2S(=O)(=O)C13 | true | CC1C2CC3CCCC2C(C)(C)C31 | O=C1C2CC3CC=CC2S(=O)(=O)C13 | 198.243 | 46.8568 | 0.3171 | 3 | 0 | 23 | 51.21 |
O=CC12CC(C1)OCCS(=O)(=O)O2 | O=CC12CC(C1)OCCS(=O)(=O)O2 | true | CCC12CC(CCCC(C)(C)C1)C2 | O=S1(=O)CCOC2CC(C2)O1 | 206.219 | 42.6408 | -0.5369 | 5 | 0 | 23 | 69.67 |
CC1CN2N=C(C)C(Cl)=C2C1(C)N | Cc1nn2c(c1Cl)C(C)(N)C(C)C2 | false | CC1CC2CC(C)C(C)(C)C2C1C | c1cc2n(n1)CCC2 | 199.685 | 52.6774 | 1.66852 | 3 | 1 | 27 | 43.84 |
CC(O)C1=C(NC=C1O)S(C)(=O)=O | CC(O)c1c(O)c[nH]c1S(C)(=O)=O | false | CC(C)C1C(C)CCC1C(C)(C)C | c1cc[nH]c1 | 205.235 | 46.2011 | 0.1771 | 4 | 3 | 24 | 90.39 |
OC1=CSC2=C1CC1=NOCC21O | Oc1csc2c1CC1=NOCC12O | false | CC1CCC2C1CC1CCCC12C | c1cc2c(s1)C1CON=C1C2 | 197.215 | 46.9716 | 0.5836 | 5 | 2 | 20 | 62.05 |
CCNC1=NC(NC(=O)CO)=CS1 | CCNc1nc(NC(=O)CO)cs1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 201.251 | 51.9932 | 0.5057 | 5 | 3 | 24 | 74.25 |
CC1=C(O)SC(CC2CC2N)=C1C | Cc1c(O)sc(CC2CC2N)c1C | false | CC1CC1CC1CC(C)C(C)C1C | c1csc(CC2CC2)c1 | 197.303 | 55.2442 | 1.96024 | 3 | 2 | 28 | 46.25 |
CS(=O)(=O)C1CC2=CNN=C2C1=O | CS(=O)(=O)C1Cc2c[nH]nc2C1=O | false | CC1C2CCCC2CC1C(C)(C)C | O=C1CCc2c[nH]nc21 | 200.219 | 45.254 | -0.4383 | 4 | 1 | 21 | 79.89 |
CC1C2CC2C2C1CCNS2(=O)=O | CC1C2CC2C2C1CCNS2(=O)=O | true | CC1C2CC2C2C1CCCC2(C)C | O=S1(=O)NCCC2CC3CC3C21 | 201.291 | 49.5785 | 0.5801 | 2 | 1 | 28 | 46.17 |
CC(=CC#N)C#CC1=CC=C(C)S1 | CC(C#Cc1ccc(C)s1)=CC#N | false | CCCC(C)CCC1CCC(C)C1 | c1ccsc1 | 187.267 | 55.304 | 2.8779 | 2 | 0 | 22 | 23.79 |
NC1(CO)C(CO)OC2=NSC=C12 | NC1(CO)c2csnc2OC1CO | false | CCC1CC2CCCC2C1(C)CC | c1snc2c1CCO2 | 202.235 | 46.567 | -0.9573 | 6 | 3 | 23 | 88.6 |
CNN=C1CNC2C1CNS2(=O)=O | CNN=C1CNC2C1CNS2(=O)=O | true | CCCC1CCC2C1CCC2(C)C | N=C1CNC2C1CNS2(=O)=O | 204.255 | 48.6979 | -1.9597 | 5 | 3 | 25 | 82.59 |
CN1C(=N)C(Cl)=CN=C1NC1CC1 | Cn1c(NC2CC2)ncc(Cl)c1=N | false | CC1CCC(CC2CC2)C(C)C1C | N=c1ccnc(NC2CC2)[nH]1 | 198.657 | 50.7174 | 1.12727 | 4 | 2 | 24 | 53.7 |
O=S1(=O)C=NN=C(NC11CC1)C#C | C#CC1=NN=CS(=O)(=O)C2(CC2)N1 | false | CCC1CCCC(C)(C)C2(CC2)C1 | O=S1(=O)C=NN=CNC12CC2 | 197.219 | 48.7805 | -0.5305 | 5 | 1 | 20 | 70.89 |
CNCC1=C(N=NS1)N(C)CC=O | CNCc1snnc1N(C)CC=O | false | CCCC(C)C1CCCC1CCC | c1csnn1 | 200.267 | 52.0067 | -0.1074 | 6 | 1 | 25 | 58.12 |
CC1=NS(=O)(=O)N=C1CCC(O)=O | CC1=NS(=O)(=O)N=C1CCC(=O)O | false | CC(C)CCC1CC(C)(C)CC1C | O=S1(=O)N=CC=N1 | 204.207 | 46.3336 | 0.0115 | 3 | 1 | 21 | 96.16 |
CCC(C)N1C2CC(O)C2NC1=S | CCC(C)N1C(=S)NC2C(O)CC21 | false | CCC(C)C1C(C)CC2C(C)CC21 | S=C1NC2CCC2N1 | 200.307 | 55.5255 | 0.4768 | 2 | 2 | 29 | 35.5 |
NS(=O)(=O)C(=N)NC1CNC1C=C | C=CC1NCC1NC(=N)S(N)(=O)=O | false | CCC1CCC1CC(C)C(C)(C)C | C1CNC1 | 204.255 | 49.7453 | -1.67433 | 4 | 4 | 25 | 108.07 |
COCC12C(C)C1S(=O)(=O)OC2C | COCC12C(C)OS(=O)(=O)C1C2C | false | CCCC12C(C)CC(C)(C)C1C2C | O=S1(=O)OCC2CC21 | 206.263 | 46.7278 | 0.386 | 4 | 0 | 27 | 52.6 |
CC(C(=O)CC(C)=C)C1=NSC=C1 | C=C(C)CC(=O)C(C)c1ccsn1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1cnsc1 | 195.287 | 54.967 | 2.7819 | 3 | 0 | 26 | 29.96 |
CCN1CC2CC2C(C)=NNC1=S | CCN1CC2CC2C(C)=NNC1=S | true | CCC1CC2CC2C(C)CCC1C | S=C1NCC2CC2C=NN1 | 197.307 | 57.6867 | 1.2084 | 2 | 1 | 28 | 27.63 |
CNC(=O)C1=C(N)NS(=O)(=O)C1=C | C=C1C(C(=O)NC)=C(N)NS1(=O)=O | false | CCC(C)C1C(C)CC(C)(C)C1C | C=C1C=CNS1(=O)=O | 203.223 | 46.4756 | -1.6506 | 4 | 3 | 22 | 101.29 |
CC1=CC(Cl)=C(O1)N=C1SNC=N1 | Cc1cc(Cl)c(N=c2nc[nH]s2)o1 | false | CC1CC(C)C(CC2CCCC2)C1 | c1coc(N=c2nc[nH]s2)c1 | 215.665 | 50.1427 | 2.25842 | 4 | 1 | 19 | 54.18 |
CC(=C)C(C=O)S(=O)(=O)C(O)CO | C=C(C)C(C=O)S(=O)(=O)C(O)CO | false | CCC(C)C(C)(C)C(CC)C(C)C | 208.235 | 46.6784 | -1.1445 | 5 | 2 | 25 | 91.67 | |
CC(N)C1=C(Cl)C2=C(CCOC2)O1 | CC(N)c1oc2c(c1Cl)COCC2 | false | CC(C)C1CC2CCCCC2C1C | c1cc2c(o1)CCOC2 | 201.653 | 49.6804 | 2.0254 | 3 | 1 | 25 | 48.39 |
NC12CNCC1C2N1SN=CC1=O | NC12CNCC1C2n1sncc1=O | false | CC1CCCC1C1C2CCCC21C | O=c1cnsn1C1C2CNCC21 | 198.251 | 48.6891 | -1.2236 | 6 | 2 | 23 | 72.94 |
CCC1NN=CC2=C1SN(C)C2=N | CCC1NN=Cc2c1sn(C)c2=N | false | CCC1CCCC2C(C)C(C)CC12 | N=c1[nH]sc2c1C=NNC2 | 196.279 | 52.9064 | 0.95427 | 5 | 2 | 25 | 53.17 |
CN1C=CC(C)=CCNCS1(=O)=O | CC1=CCNCS(=O)(=O)N(C)C=C1 | false | CC1CCCCC(C)(C)C(C)CC1 | O=S1(=O)CNCC=CC=CN1 | 202.279 | 52.4495 | 0.2687 | 3 | 1 | 27 | 49.41 |
CC1(OC(=CO)C2=C1SC=C2)C#C | C#CC1(C)OC(=CO)c2ccsc21 | false | CCC1CC(C)(CC)C2CCCC12 | C=C1OCc2sccc21 | 192.239 | 52.1948 | 2.4831 | 3 | 1 | 21 | 29.46 |
CC12CN(CC1O)C1=C(O2)C=NS1 | CC12CN(CC1O)c1sncc1O2 | false | CC1CC2CC1(C)CC1CCCC12 | c1nsc2c1OC1CCN2C1 | 198.247 | 49.3668 | 0.4751 | 5 | 1 | 23 | 45.59 |
CCNCCC(C)S(=O)(=O)C(C)C | CCNCCC(C)S(=O)(=O)C(C)C | true | CCCCCC(C)C(C)(C)C(C)C | 207.339 | 56.6785 | 1.1977 | 3 | 1 | 34 | 46.17 | |
CC(NN=C(C)OS(N)(=O)=O)C#N | CC(=NNC(C)C#N)OS(N)(=O)=O | false | CCC(C)CCC(C)CC(C)(C)C | 206.227 | 45.5119 | -0.95842 | 6 | 2 | 23 | 117.57 | |
OC1CNN=C1C1=CC=C(S1)C=C | C=Cc1ccc(C2=NNCC2O)s1 | false | CCC1CCC(C2CCCC2C)C1 | c1csc(C2=NNCC2)c1 | 194.259 | 54.9565 | 1.0593 | 4 | 2 | 23 | 44.62 |
CNC1CC2C(=C)OC1CS2(=O)=O | C=C1OC2CS(=O)(=O)C1CC2NC | false | CCC1CC2C(C)CC1CC2(C)C | C=C1OC2CCC1S(=O)(=O)C2 | 203.263 | 49.0525 | -0.326 | 4 | 1 | 26 | 55.4 |
C#CC(C1OC=NO1)C1=NSN=C1 | C#CC(c1cnsn1)C1OC=NO1 | false | CCC(C1CCCC1)C1CCCC1 | C1=NOC(Cc2cnsn2)O1 | 195.203 | 45.933 | 0.5711 | 6 | 0 | 18 | 56.6 |
CCN(C=CC(=O)CCO)C(N)=S | CCN(C=CC(=O)CCO)C(N)=S | true | CCCC(C)CCC(CC)C(C)C | 202.279 | 55.0152 | 0.0171 | 3 | 2 | 27 | 66.56 | |
CC(C)(O)C(C)(C)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(C)(C)C(C)(C)O | false | CCC(C)(C)CC(C)(C)C(C)(C)C | 206.307 | 54.0626 | 1.3418 | 3 | 1 | 31 | 54.37 | |
CCC(O)C(=O)CNCS(N)(=O)=O | CCC(O)C(=O)CNCS(N)(=O)=O | true | CCC(C)C(C)CCCC(C)(C)C | 210.255 | 47.2817 | -1.838 | 5 | 3 | 27 | 109.49 | |
CC1N2CCC(=O)C12C1=NC=NS1 | CC1N2CCC(=O)C12c1ncns1 | false | CC1CCC2C(C)C12C1CCCC1 | O=C1CCN2CC12c1ncns1 | 195.247 | 47.379 | 0.4103 | 5 | 0 | 22 | 45.86 |
OC1CC(C=C1)C1=NC(=CS1)C#N | N#Cc1csc(C2C=CC(O)C2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=CC(c2nccs2)CC1 | 192.243 | 49.3338 | 1.41918 | 4 | 1 | 21 | 56.91 |
CC1=CON=C1N=C1SNC=C1Cl | Cc1conc1N=c1s[nH]cc1Cl | false | CC1CCCC1CC1CCCC1C | c1cc(=Nc2ccon2)s[nH]1 | 215.665 | 50.1427 | 2.25842 | 4 | 1 | 19 | 54.18 |
CC12COC(=O)C1C1=NSC=C1N2 | CC12COC(=O)C1c1nscc1N2 | false | CC1CCC2(C)CC3CCCC3C12 | O=C1OCC2Nc3csnc3C12 | 196.231 | 47.8417 | 0.9677 | 5 | 1 | 21 | 51.22 |
C=C1C(=O)CC2=NC=NN2S1(=O)=O | C=C1C(=O)Cc2ncnn2S1(=O)=O | false | CC1CC2CCCC2C(C)(C)C1C | C=C1C(=O)Cc2ncnn2S1(=O)=O | 199.191 | 42.1908 | -0.9051 | 6 | 0 | 18 | 81.92 |
CCC1CN(C=N1)S(=O)(=O)ON=C | C=NOS(=O)(=O)N1C=NC(CC)C1 | false | CCCC(C)(C)C1CCC(CC)C1 | C1=NCCN1 | 205.239 | 48.8308 | -0.0141 | 5 | 0 | 24 | 71.33 |
O=S1(=O)CN2CCC2C2N=CNC12 | O=S1(=O)CN2CCC2C2N=CNC21 | false | CC1(C)CC2CCC2C2CCCC21 | O=S1(=O)CN2CCC2C2N=CNC21 | 201.251 | 48.1015 | -1.2272 | 5 | 1 | 24 | 61.77 |
CCC(C)N1C=C2SC(=O)NC2=N1 | CCC(C)n1cc2sc(=O)[nH]c2n1 | false | CCC(C)C1CC2CC(C)CC2C1 | O=c1[nH]c2n[nH]cc2s1 | 197.263 | 53.2327 | 1.7571 | 4 | 1 | 24 | 50.68 |
CNN1CCCC2=C(C=NS2)C1=N | CNN1CCCc2sncc2C1=N | false | CCC1CCCC2CCCC2C1C | N=C1NCCCc2sncc21 | 196.279 | 53.0294 | 0.85107 | 4 | 2 | 25 | 52.01 |
CNC(=S)NC1CC2CCNC2C1 | CNC(=S)NC1CC2CCNC2C1 | true | CCC(C)CC1CC2CCCC2C1 | C1CC2CCNC2C1 | 199.323 | 57.7131 | 0.2208 | 2 | 3 | 30 | 36.09 |
C=CS(=O)(=O)C12CC1(NCC2)C#N | C=CS(=O)(=O)C12CCNC1(C#N)C2 | false | CCC(C)(C)C12CCCC1(CC)C2 | C1CC2CC2N1 | 198.247 | 47.4285 | -0.05712 | 4 | 1 | 23 | 69.96 |
NC1C2COC11OC(NS1(=O)=O)=C2 | NC1C2C=C3NS(=O)(=O)C1(OC2)O3 | false | CC1C2CCC13CC(C2)CC3(C)C | O=S1(=O)NC2=CC3COC1(C3)O2 | 204.207 | 41.3719 | -1.5815 | 5 | 2 | 21 | 90.65 |
CS(=O)(=O)C12OC1C1NCC2C1O | CS(=O)(=O)C12OC1C1NCC2C1O | true | CC1C2CCC1C1(C(C)(C)C)CC21 | C1NC2CC1C1OC21 | 205.235 | 43.7353 | -1.9114 | 5 | 2 | 24 | 78.93 |
CC1N2SN=CC2=NC11COC=C1 | CC1N2SN=CC2=NC12C=COC2 | false | CC1C2CCCC2CC12CCCC2 | C1=CC2(CO1)CN1SN=CC1=N2 | 195.247 | 52.642 | 1.0193 | 5 | 0 | 22 | 37.19 |
CC(C)=CC1OS(=O)(=O)C1(C)C#C | C#CC1(C)C(C=C(C)C)OS1(=O)=O | false | CCC1(C)C(CC(C)C)CC1(C)C | O=S1(=O)CCO1 | 200.259 | 50.4618 | 1.0731 | 3 | 0 | 25 | 43.37 |
CC1COC(=C)CN2C1CNC2=S | C=C1CN2C(=S)NCC2C(C)CO1 | false | CC1CCC(C)C2CCC(C)C2C1 | C=C1CN2C(=S)NCC2CCO1 | 198.291 | 55.3507 | 0.7251 | 2 | 1 | 27 | 24.5 |
CC1=C(N=NS1)C1C=CC(O)C1=O | Cc1snnc1C1C=CC(O)C1=O | false | CC1CCC(C2CCCC2C)C1C | O=C1CC=CC1c1csnn1 | 196.231 | 47.5408 | 0.42992 | 5 | 1 | 21 | 63.08 |
CC1CC(CN)C1C1=NOC(=O)S1 | CC1CC(CN)C1c1noc(=O)s1 | false | CCC1CC(C)C1C1CCC(C)C1 | O=c1onc(C2CCC2)s1 | 200.263 | 49.7164 | 0.7946 | 5 | 1 | 25 | 69.12 |
CC1NC2=C(OCC(C)=C1)N=CS2 | CC1=CC(C)Nc2scnc2OC1 | false | CC1CCC2CCCC2CC(C)C1 | C1=CCOc2ncsc2NC1 | 196.275 | 54.4507 | 2.2822 | 4 | 1 | 25 | 34.15 |
CCCC12CC1CS(=O)(=O)C=CO2 | CCCC12CC1CS(=O)(=O)C=CO2 | true | CCCC12CCCC(C)(C)CC1C2 | O=S1(=O)C=COC2CC2C1 | 202.275 | 49.7578 | 1.4614 | 3 | 0 | 27 | 43.37 |
CCC1C2CCC3NS(=O)(=O)C3C12 | CCC1C2CCC3NS(=O)(=O)C3C12 | true | CCC1C2CCC3CC(C)(C)C3C12 | O=S1(=O)NC2CCC3CC3C21 | 201.291 | 49.6265 | 0.7226 | 2 | 1 | 28 | 46.17 |
CN1C2C1C(C)(C)N(C(N)=S)C2=N | CN1C2C(=N)N(C(N)=S)C(C)(C)C21 | false | CC(C)C1C(C)C2C(C)C2C1(C)C | N=C1NCC2NC12 | 198.295 | 55.7691 | -0.01593 | 3 | 2 | 27 | 56.12 |
CCC1=C(C=O)C2=NC(=N)ON2S1 | CCc1sn2oc(=N)nc2c1C=O | false | CCC1CC2CC(C)CC2C1CC | N=c1nc2ccsn2o1 | 197.219 | 45.9552 | 0.84317 | 6 | 1 | 20 | 71.36 |
COCC(C)C1C(C)=NOS1(=O)=O | COCC(C)C1C(C)=NOS1(=O)=O | true | CCCC(C)C1C(C)CCC1(C)C | O=S1(=O)CC=NO1 | 207.251 | 47.9418 | 0.3734 | 5 | 0 | 26 | 64.96 |
CN1CCC2=C(SN=C2N)C(=C)C1 | C=C1CN(C)CCc2c(N)nsc21 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1CNCCc2cnsc21 | 195.291 | 56.7614 | 1.2264 | 4 | 1 | 26 | 42.15 |
O=S(=O)(C=CC#C)N1CC=CCN1 | C#CC=CS(=O)(=O)N1CC=CCN1 | false | CCCCC(C)(C)C1CCCCC1 | C1=CCNNC1 | 198.247 | 50.7415 | -0.1605 | 3 | 1 | 23 | 49.41 |
CC(=NN=C)C(O)C1=C(Cl)C=NS1 | C=NN=C(C)C(O)c1sncc1Cl | false | CCCC(C)C(C)C1CCCC1C | c1cnsc1 | 217.681 | 54.7418 | 1.9064 | 5 | 1 | 21 | 57.84 |
CC(N)C=C1NC(=S)N(N=C)C1=C | C=Nn1c(=S)[nH]c(=CC(C)N)c1=C | false | CCC1C(C)CC(CC(C)C)C1C | C=c1[nH]c(=S)[nH]c1=C | 196.279 | 57.4501 | -0.45261 | 4 | 2 | 25 | 59.1 |
ON=C1C(CC2N1CS2(=O)=O)C#N | N#CC1CC2N(CS2(=O)=O)C1=NO | false | CCC1CC2C(CC2(C)C)C1CC | N=C1CCC2N1CS2(=O)=O | 201.207 | 42.3553 | -0.66842 | 5 | 1 | 20 | 93.76 |
CCC1=CC(CC1(C)N)S(O)(=O)=O | CCC1=CC(S(=O)(=O)O)CC1(C)N | false | CCC1CC(C(C)(C)C)CC1(C)C | C1=CCCC1 | 205.279 | 50.92 | 0.7003 | 3 | 2 | 28 | 80.39 |
CCC1CC=CC2=CSC(=N2)C#C1 | CCC1C#Cc2nc(cs2)C=CC1 | false | CCC1CCCC2CCC(CC1)C2 | C1#Cc2nc(cs2)C=CCC1 | 189.283 | 56.424 | 2.9377 | 2 | 0 | 24 | 12.89 |
CN=C1N2C(O)=CC(Cl)=C2NC1=O | CN=C1C(=O)Nc2c(Cl)cc(O)n21 | false | CCC1C(C)CC2C(C)CC(C)C12 | N=C1C(=O)Nc2cccn21 | 199.597 | 48.4935 | 0.6756 | 4 | 2 | 19 | 66.62 |
COC1C2N=C3SC=CN3C12CN | COC1C2N=C3SC=CN3C21CN | false | CCC1C2CC3CCCC3C12CC | C1=CN2C(=NC3CC32)S1 | 197.263 | 52.3754 | -0.0293 | 5 | 1 | 24 | 50.85 |
CCC1C2C(N)C(=NN12)S(N)(=O)=O | CCC1C2C(N)C(S(N)(=O)=O)=NN12 | false | CCC1C2CC(C(C)(C)C)C(C)C12 | C1=NN2CC2C1 | 204.255 | 48.2236 | -1.6079 | 5 | 2 | 25 | 101.55 |
C1NC1C1=C2C(OCC22CO2)=NS1 | C1NC1c1snc2c1C1(CO2)CO1 | false | C1CC1C1CCC2CCC3(CC3)C21 | C1NC1c1snc2c1C1(CO2)CO1 | 196.231 | 45.9827 | 0.4053 | 5 | 1 | 21 | 56.59 |
CCOC1=C(CNCC=C)SN=C1 | C=CCNCc1sncc1OCC | false | CCCCCC1CCCC1CCC | c1cnsc1 | 198.291 | 55.1867 | 1.8174 | 4 | 1 | 27 | 34.15 |
O=S1(=O)CC2COCC1CCOC2 | O=S1(=O)CC2COCCC1COC2 | false | CC1(C)CC2CCCCC1CCC2 | O=S1(=O)CC2COCCC1COC2 | 206.263 | 47.3198 | -0.1635 | 4 | 0 | 27 | 52.6 |
CNC12COC(C(C1)=CC)S2(=O)=O | CC=C1CC2(NC)COC1S2(=O)=O | false | CCC1CC2(CC)CCC1C2(C)C | C=C1CC2COC1S2(=O)=O | 203.263 | 48.8245 | 0.0232 | 4 | 1 | 26 | 55.4 |
CC(N)C1=CSC2=C1N(C)CCO2 | CC(N)c1csc2c1N(C)CCO2 | false | CC(C)C1CCC2CCCC(C)C21 | c1cc2c(s1)OCCN2 | 198.291 | 55.6864 | 1.5964 | 4 | 1 | 27 | 38.49 |
CCN1C(=O)C(CO)N(NC)C1=S | CCN1C(=O)C(CO)N(NC)C1=S | true | CCC1C(C)C(CC)C(CC)C1C | O=C1CNC(=S)N1 | 203.267 | 51.7575 | -1.0693 | 4 | 2 | 26 | 55.81 |
CC1(OCON=C1S(C)(=O)=O)C#C | C#CC1(C)OCON=C1S(C)(=O)=O | false | CCC1(C)CCCCC1C(C)(C)C | C1=NOCOC1 | 203.219 | 46.5538 | -0.2593 | 5 | 0 | 22 | 64.96 |
CC1=C(CS(=O)(=O)C=O)C(C)=NS1 | Cc1nsc(C)c1CS(=O)(=O)C=O | false | CCC(C)(C)CC1C(C)CCC1C | c1cnsc1 | 219.287 | 50.9623 | 0.86494 | 5 | 0 | 22 | 64.1 |
CC1=CCNC(=S)N(C1)C(=O)CN | CC1=CCNC(=S)N(C(=O)CN)C1 | false | CCC(C)C1CC(C)CCCC1C | S=C1NCC=CCN1 | 199.279 | 55.1251 | -0.3919 | 3 | 2 | 26 | 58.36 |
COC1C2NC(=S)N(N)CC(O)C12 | COC1C2NC(=S)N(N)CC(O)C21 | false | CCC1C2CC(C)C(C)CC(C)C12 | S=C1NCCC2CC2N1 | 203.267 | 50.7089 | -1.5755 | 4 | 3 | 26 | 70.75 |
CC12CN1C(=S)N1C2CN=C1CO | CC12CN1C(=S)N1C(CO)=NCC12 | false | CCC1CCC2C1C(C)C1CC12C | S=C1N2C=NCC2C2CN12 | 197.263 | 52.7238 | -0.5658 | 3 | 1 | 24 | 38.84 |
OCC1=CCC(CC2=NSN=C2)=C1 | OCC1=CCC(Cc2cnsn2)=C1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CCC(Cc2cnsn2)=C1 | 194.259 | 51.4818 | 1.3294 | 4 | 1 | 23 | 46.01 |
CC(=C)C1C2CC1C(C2)NC(N)=S | C=C(C)C1C2CC(NC(N)=S)C1C2 | false | CC(C)CC1CC2CC1C2C(C)C | C1CC2CC1C2 | 196.319 | 58.2271 | 1.4203 | 1 | 2 | 29 | 38.05 |
OC1C2=C(SC=C2)N2CC(C2)C1=O | O=C1C2CN(C2)c2sccc2C1O | false | CC1C2CC(C2)C2CCCC2C1C | O=C1Cc2ccsc2N2CC1C2 | 195.243 | 49.9888 | 0.8004 | 4 | 1 | 22 | 40.54 |
CCC#CCN1C(=N)SC(N)=C1O | CCC#CCn1c(O)c(N)sc1=N | false | CCCCCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 197.263 | 52.3079 | 0.73027 | 5 | 3 | 24 | 75.03 |
CCC(CC)NC1CNCS1(=O)=O | CCC(CC)NC1CNCS1(=O)=O | true | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CCNC1 | 206.311 | 53.0832 | 0.0662 | 4 | 2 | 31 | 58.2 |
CNC(=S)NC(=C)C1CN=CNO1 | C=C(NC(=S)NC)C1CN=CNO1 | false | CCC(C)CC(C)C1CCCCC1 | C1=NCCON1 | 200.267 | 55.3011 | -0.4743 | 4 | 3 | 25 | 57.68 |
O=S1(=O)NOCC23CNC12COC3 | O=S1(=O)NOCC23CNC21COC3 | false | CC1(C)CCCC23CCCC12CC3 | O=S1(=O)NOCC23CNC21COC3 | 206.223 | 41.9932 | -1.8329 | 5 | 2 | 23 | 76.66 |
CC1(CO)CNN=C1S(=O)(=O)CO | CC1(CO)CNN=C1S(=O)(=O)CO | true | CCC(C)(C)C1CCCC1(C)CC | C1=NNCC1 | 208.239 | 46.6361 | -1.7337 | 6 | 3 | 25 | 98.99 |
NCC(C1CC(N)CO1)S(N)(=O)=O | NCC(C1CC(N)CO1)S(N)(=O)=O | true | CCC(C1CCC(C)C1)C(C)(C)C | C1CCOC1 | 209.271 | 48.282 | -2.2816 | 5 | 3 | 28 | 121.43 |
CC1CC(C)(O)CCS(=O)(=O)C1=C | C=C1C(C)CC(C)(O)CCS1(=O)=O | false | CC1CC(C)(C)CCC(C)(C)C1C | C=C1CCCCCS1(=O)=O | 204.291 | 51.9486 | 1.0958 | 3 | 1 | 29 | 54.37 |
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