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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)CC1=C(SC(=N1)C#N)C#C | C#Cc1sc(C#N)nc1CC(C)C | false | CCC1CC(CC)C(CC(C)C)C1 | c1cscn1 | 190.271 | 53.306 | 2.19458 | 3 | 0 | 23 | 36.68 |
C(NC1=NC2CC2O1)C1=CN=CS1 | c1ncc(CNC2=NC3CC3O2)s1 | false | C1CCC(CCC2CC3CC3C2)C1 | c1ncc(CNC2=NC3CC3O2)s1 | 195.247 | 49.6667 | 0.7598 | 5 | 1 | 22 | 46.51 |
NC(=O)C1C(C(O)=O)C2=CSC=C12 | NC(=O)C1c2cscc2C1C(=O)O | false | CC(C)C1C2CCCC2C1C(C)C | c1scc2c1CC2 | 197.215 | 46.6312 | 0.4988 | 3 | 2 | 20 | 80.39 |
CC(O)C1C(C(N)=O)C2=CSN=C12 | CC(O)C1c2nscc2C1C(N)=O | false | CC(C)C1C2CCCC2C1C(C)C | c1snc2c1CC2 | 198.247 | 48.4712 | 0.19 | 4 | 2 | 23 | 76.21 |
CC1=NN=CCC1(C#N)S(C)(=O)=O | CC1=NN=CCC1(C#N)S(C)(=O)=O | true | CCC1(C(C)(C)C)CCCCC1C | C1=NN=CCC1 | 199.235 | 49.4058 | 0.14378 | 5 | 0 | 22 | 82.65 |
CN(C1CNC=CS1(=O)=O)C(C)=N | CC(=N)N(C)C1CNC=CS1(=O)=O | false | CC(C)C(C)C1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 203.267 | 51.0142 | -0.26933 | 4 | 2 | 26 | 73.26 |
NC(=S)NNC1CCOCC1C#N | N#CC1COCCC1NNC(N)=S | false | CCC1CCCCC1CCC(C)C | C1CCOCC1 | 200.267 | 51.3838 | -0.74712 | 4 | 3 | 25 | 83.1 |
CC1CC2(CCOC2)CS(=O)(=O)O1 | CC1CC2(CCOC2)CS(=O)(=O)O1 | true | CC1CC(C)(C)CC2(CCCC2)C1 | O=S1(=O)CC2(CCOC2)CCO1 | 206.263 | 46.8198 | 0.5317 | 4 | 0 | 27 | 52.6 |
CC1OCC2=NSC(C#C)=C2CO1 | C#Cc1snc2c1COC(C)OC2 | false | CCC1CCC2CCC(C)CCC12 | c1snc2c1COCOC2 | 195.243 | 49.089 | 1.5172 | 4 | 0 | 22 | 31.35 |
C#CCNCC1=C2OC=CC2=CS1 | C#CCNCc1scc2ccoc12 | false | CCCCCC1CCC2CCCC12 | c1cc2cscc2o1 | 191.255 | 54.6307 | 2.2171 | 3 | 1 | 22 | 25.17 |
CC1=CSN(CCC(=O)CO)C1=N | Cc1csn(CCC(=O)CO)c1=N | false | CCC(C)CCC1CCC(C)C1C | N=c1ccs[nH]1 | 200.263 | 49.6105 | 0.28899 | 5 | 2 | 25 | 66.08 |
CC1C(O)C(C)(NS(C)(=O)=O)C1=O | CC1C(=O)C(C)(NS(C)(=O)=O)C1O | false | CC1C(C)C(C)(CC(C)(C)C)C1C | O=C1CCC1 | 207.251 | 46.5623 | -1.126 | 4 | 2 | 26 | 83.47 |
ClC1=C2NC(=C1)C#CC#CC(=O)O2 | O=c1c#cc#cc2cc(Cl)c([nH]2)o1 | false | CC1CCCCC2CC(C)C(C1)C2 | O=c1c#cc#cc2ccc([nH]2)o1 | 191.573 | 46.0027 | 1.53746 | 2 | 1 | 15 | 46 |
OC12CCCC1C2N1SN=CC1=O | O=c1cnsn1C1C2CCCC21O | false | CC1CCCC1C1C2CCCC21C | O=c1cnsn1C1C2CCCC21 | 198.247 | 47.7018 | 0.3907 | 5 | 1 | 23 | 55.12 |
N=C1SN(C=CC2CC2C=O)N=N1 | N=c1nnn(C=CC2CC2C=O)s1 | false | CCC1CC1CCC1CCC(C)C1 | N=c1nnn(C=CC2CC2)s1 | 196.235 | 46.7447 | 0.12477 | 6 | 1 | 21 | 71.63 |
CCC1(C)C(C)CC2=C1SC(C)=C2 | CCC1(C)c2sc(C)cc2CC1C | false | CCC1(C)C(C)CC2CC(C)CC21 | c1cc2c(s1)CCC2 | 194.343 | 59.567 | 3.91642 | 1 | 0 | 31 | 0 |
CON(C)C(=NCC#N)S(N)(=O)=O | CON(C)C(=NCC#N)S(N)(=O)=O | true | CCCCC(C(C)CC)C(C)(C)C | 206.227 | 45.7942 | -1.35232 | 5 | 1 | 23 | 108.78 | |
OC1C2C(COS2(=O)=O)C1(O)C#C | C#CC1(O)C(O)C2C1COS2(=O)=O | false | CCC1(C)C(C)C2C1CCC2(C)C | O=S1(=O)OCC2CCC21 | 204.203 | 41.9394 | -1.93 | 5 | 2 | 21 | 83.83 |
CCC=CS(=O)(=O)NC=NN=CN | CCC=CS(=O)(=O)NC=NN=CN | true | CCCCCCC(C)(C)CCCC | 204.255 | 52.6579 | -0.2402 | 4 | 2 | 25 | 96.91 | |
CC=CCC1=C2SC(C)=NC2=CO1 | CC=CCc1occ2nc(C)sc12 | false | CCCCC1CCC2CC(C)CC12 | c1nc2cocc2s1 | 193.271 | 55.141 | 3.31632 | 3 | 0 | 24 | 26.03 |
NC(=S)NC(=O)CC(=CC#N)C#N | N#CC=C(C#N)CC(=O)NC(N)=S | false | CCCC(CC)CC(C)CC(C)C | 194.219 | 48.8541 | -0.29014 | 4 | 2 | 19 | 102.7 | |
NC1=C(NC2=CNSC2=O)NC=C1 | Nc1cc[nH]c1Nc1c[nH]sc1=O | false | CC1CCCC1CC1CCCC1C | O=c1s[nH]cc1Nc1ccc[nH]1 | 196.235 | 53.4275 | 1.0903 | 4 | 4 | 21 | 86.7 |
CCC(CN1CC1)C1=NN=C(N)S1 | CCC(CN1CC1)c1nnc(N)s1 | false | CCC(CC1CC1)C1CCC(C)C1 | c1nnc(CCN2CC2)s1 | 198.295 | 53.7934 | 0.9295 | 5 | 1 | 27 | 54.81 |
CCC1NCS(=O)(=O)NC=CC=C1 | CCC1C=CC=CNS(=O)(=O)CN1 | false | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)CNCC=CC=CN1 | 202.279 | 52.4172 | 0.315 | 3 | 2 | 27 | 58.2 |
NCC1(CC=NO1)C1=CC(Cl)=CS1 | NCC1(c2cc(Cl)cs2)CC=NO1 | false | CCC1(C2CCC(C)C2)CCCC1 | C1=NOC(c2cccs2)C1 | 216.693 | 54.2554 | 1.9616 | 4 | 1 | 22 | 47.61 |
CC1OC2C1C(=N)NC1=C2C=NS1 | CC1OC2c3cnsc3NC(=N)C12 | false | CC1CC2CCCC2C2CC(C)C12 | N=C1Nc2sncc2C2OCC12 | 195.247 | 50.2414 | 1.62187 | 4 | 2 | 22 | 58 |
C=CC=CC(NS(=O)(=O)C#C)C=O | C#CS(=O)(=O)NC(C=O)C=CC=C | false | CCCCC(CC)CC(C)(C)CC | 199.231 | 50.0775 | -0.1938 | 3 | 1 | 22 | 63.24 | |
OC1CC(CNC(=S)NC=O)C1O | O=CNC(=S)NCC1CC(O)C1O | false | CCCC(C)CCC1CC(C)C1C | C1CCC1 | 204.251 | 49.921 | -1.6514 | 4 | 4 | 25 | 81.59 |
C=COC1C2COC2C2=CSC=C12 | C=COC1c2cscc2C2OCC12 | false | CCCC1C2CCCC2C2CCC12 | c1scc2c1CC1COC21 | 194.255 | 50.525 | 2.6504 | 3 | 0 | 23 | 18.46 |
CCC(O)CCN(CC#C)C(N)=S | C#CCN(CCC(O)CC)C(N)=S | false | CCCC(CCC(C)CC)C(C)C | 200.307 | 58.1062 | 0.3262 | 2 | 2 | 29 | 49.49 | |
NC(=S)NNC1CCC1NCC=O | NC(=S)NNC1CCC1NCC=O | true | CCCCC1CCC1CCC(C)C | C1CCC1 | 202.283 | 53.9335 | -1.3563 | 4 | 4 | 27 | 79.18 |
COC=CCCC1CNC(=S)NO1 | COC=CCCC1CNC(=S)NO1 | true | CCCCCCC1CCC(C)CC1 | S=C1NCCON1 | 202.279 | 53.9924 | 0.7046 | 3 | 2 | 27 | 42.52 |
CC12C3CNC(=S)NC(C4CN14)C23 | CC12C3CNC(=S)NC(C4CN41)C32 | false | CC1CCC2C3C(C1)C1CC1C23C | S=C1NCC2C3C(N1)C1CN1C23 | 195.291 | 53.4034 | -0.4648 | 2 | 2 | 26 | 27.07 |
CCC1CC(NC)C2=C1C=C(O)S2 | CCC1CC(NC)c2sc(O)cc21 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2c(s1)CCC2 | 197.303 | 55.4335 | 2.6115 | 3 | 2 | 28 | 32.26 |
COC1CS(=O)(=O)N(C)C(=N)C1O | COC1CS(=O)(=O)N(C)C(=N)C1O | true | CCC1CC(C)(C)C(C)C(C)C1C | N=C1CCCS(=O)(=O)N1 | 208.239 | 46.0803 | -1.38523 | 5 | 2 | 25 | 90.69 |
CCC1=CS(=O)(=O)C2CC1(C)N2C | CCC1=CS(=O)(=O)C2CC1(C)N2C | true | CCC1CC(C)(C)C2CC1(C)C2C | O=S1(=O)C=CC2CC1N2 | 201.291 | 51.8668 | 1.129 | 3 | 0 | 28 | 37.38 |
O=C1SC=C2NC3CNC3CON12 | O=c1scc2n1OCC1NCC1N2 | false | CC1CCC2CC3CCC3CCC12 | O=c1scc2n1OCC1NCC1N2 | 199.235 | 49.2274 | -0.8957 | 6 | 2 | 22 | 55.29 |
COC(C)(C)OC1=CN(N)SC1=O | COC(C)(C)Oc1cn(N)sc1=O | false | CCC(C)(C)CC1CC(C)CC1C | O=c1cc[nH]s1 | 204.251 | 50.4454 | 0.3849 | 6 | 1 | 25 | 66.48 |
CC1NC2(C)C1NC=C2S(O)(=O)=O | CC1NC2(C)C(S(=O)(=O)O)=CNC12 | false | CC1CC2(C)C1CCC2C(C)(C)C | C1=CC2NCC2N1 | 204.251 | 47.558 | -0.5622 | 4 | 3 | 25 | 78.43 |
CC1C2(C#C)C3C=CC2C3S1(=O)=O | C#CC12C3C=CC1C3S(=O)(=O)C2C | false | CCC12C3CCC1C3C(C)(C)C2C | O=S1(=O)CC2C3C=CC2C31 | 194.255 | 49.5558 | 0.6073 | 2 | 0 | 23 | 34.14 |
NCC=C1OS(=O)(=O)C2C(C#C)C12 | C#CC1C2C(=CCN)OS(=O)(=O)C12 | false | CCCC1CC(C)(C)C2C(CC)C12 | C=C1OS(=O)(=O)C2CC12 | 199.231 | 46.7432 | -0.5632 | 4 | 1 | 22 | 69.39 |
CC1=CSC(=N1)C#CCNC(N)=O | Cc1csc(C#CCNC(N)=O)n1 | false | CC(C)CCCCC1CCC(C)C1 | c1cscn1 | 195.247 | 51.3151 | 0.47132 | 3 | 2 | 22 | 68.01 |
O=S1(=O)COC(C1)C1=CCN=CN1 | O=S1(=O)COC(C2=CCN=CN2)C1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)COC(C2=CCN=CN2)C1 | 202.235 | 48.1045 | -0.7271 | 5 | 1 | 23 | 67.76 |
CNC1=CC2=NSC=C2C(CO)=C1 | CNc1cc(CO)c2csnc2c1 | false | CCC1CC(CC)C2CCCC2C1 | c1ccc2nscc2c1 | 194.259 | 55.0895 | 1.8303 | 4 | 2 | 23 | 45.15 |
OC1CC2CNC3=CSN=C3OC12 | OC1CC2CNc3csnc3OC12 | false | CC1CC2CCC3CCCC3CC12 | c1snc2c1NCC1CCC1O2 | 198.247 | 49.1335 | 0.6968 | 5 | 2 | 23 | 54.38 |
CC1C2C(N)C3(O)CC3NC(=S)N12 | CC1C2C(N)C3(O)CC3NC(=S)N12 | true | CC1CC2CC2(C)C(C)C2C(C)C12 | S=C1NC2CC2CC2CN12 | 199.279 | 52.1529 | -1.2221 | 3 | 3 | 26 | 61.29 |
CC1CC(=O)C2CC1N(C)S2(=O)=O | CC1CC(=O)C2CC1N(C)S2(=O)=O | true | CC1CC(C)C2CC1C(C)C2(C)C | O=C1CCC2CC1S(=O)(=O)N2 | 203.263 | 47.6638 | -0.0022 | 3 | 0 | 26 | 54.45 |
CC12C3COCC13S(=O)(=O)C1OC21 | CC12C3OC3S(=O)(=O)C13COCC23 | false | CC1(C)C2CC2C2(C)C3CCCC312 | O=S1(=O)C2OC2C2C3COCC321 | 202.231 | 42.7278 | -0.4552 | 4 | 0 | 23 | 55.9 |
CC(OS(=O)(=O)C(=C)C#C)C=NO | C#CC(=C)S(=O)(=O)OC(C)C=NO | false | CCCC(C)CC(C)(C)C(C)CC | 203.219 | 47.7183 | 0.3282 | 5 | 1 | 22 | 75.96 | |
CNCC1=CCC=C(O1)S(O)(=O)=O | CNCC1=CCC=C(S(=O)(=O)O)O1 | false | CCCC1CCCC(C(C)(C)C)C1 | C1=COC=CC1 | 205.235 | 47.3433 | 0.2392 | 4 | 2 | 24 | 75.63 |
CC12COCC1CN2C1=CSN=C1 | CC12COCC1CN2c1cnsc1 | false | CC12CCCC1CC2C1CCCC1 | c1nscc1N1CC2COCC21 | 196.275 | 52.174 | 1.3682 | 4 | 0 | 25 | 25.36 |
CC1C=CN(C=O)C(=S)N(O)C1C | CC1C=CN(C=O)C(=S)N(O)C1C | true | CCC1CCC(C)C(C)C(C)C1C | S=C1NC=CCCN1 | 200.263 | 51.8925 | 0.9728 | 3 | 1 | 25 | 43.78 |
CC1CC(CC2=NNC(=N)S2)CO1 | CC1CC(Cc2n[nH]c(=N)s2)CO1 | false | CC1CCC(CC2CCC(C)C2)C1 | N=c1[nH]nc(CC2CCOC2)s1 | 199.279 | 49.5444 | 0.91817 | 4 | 2 | 26 | 61.76 |
NC=C1C2CC(CS1(=O)=O)C1NC21 | NC=C1C2CC(CS1(=O)=O)C1NC21 | true | CCC1C2CC(CC1(C)C)C1CC12 | C=C1C2CC(CS1(=O)=O)C1NC21 | 200.263 | 48.3659 | -0.8086 | 4 | 2 | 25 | 82.1 |
CC1CNS(=O)(=O)C(C)C(=C)CN1 | C=C1CNC(C)CNS(=O)(=O)C1C | false | CC1CCC(C)C(C)C(C)(C)CC1 | C=C1CNCCNS(=O)(=O)C1 | 204.295 | 52.9892 | -0.1578 | 3 | 2 | 29 | 58.2 |
NC1C2CC1CC1=CC(CC2)=NS1 | NC1C2CCc3cc(sn3)CC1C2 | false | CC1C2CCC3CCC(C3)CC1C2 | c1c2nsc1CC1CC(CC2)C1 | 194.303 | 53.7114 | 1.5952 | 3 | 1 | 27 | 38.91 |
CCN(C(C)C=O)C1=NC(=N)SN1 | CCN(c1nc(=N)s[nH]1)C(C)C=O | false | CCC(C)C(CC)C1CCC(C)C1 | N=c1nc[nH]s1 | 200.267 | 50.8654 | 0.36437 | 5 | 2 | 25 | 72.84 |
CC(=O)NC1CNC(C)(C)S1(=O)=O | CC(=O)NC1CNC(C)(C)S1(=O)=O | true | CC(C)CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNC1 | 206.267 | 48.6062 | -0.7973 | 4 | 2 | 27 | 75.27 |
CC1CC(=O)C(=C)C(=C)S(=O)(=O)O1 | C=C1C(=C)S(=O)(=O)OC(C)CC1=O | false | CC1CC(C)C(C)C(C)C(C)(C)C1 | C=C1C(=C)S(=O)(=O)OCCC1=O | 202.231 | 47.3708 | 0.764 | 4 | 0 | 23 | 60.44 |
C=C1CCS(=O)(=O)C=C(NC=O)O1 | C=C1CCS(=O)(=O)C=C(NC=O)O1 | true | CCCC1CC(C)CCC(C)(C)C1 | C=C1CCS(=O)(=O)C=CO1 | 203.219 | 45.9115 | -0.1199 | 4 | 1 | 22 | 72.47 |
NC1(CC2=CN=NS2)C2OCOC12 | NC1(Cc2cnns2)C2OCOC21 | false | CC1(CC2CCCC2)C2CCCC21 | c1nnsc1CC1C2OCOC12 | 199.235 | 45.1444 | -0.4668 | 6 | 1 | 22 | 70.26 |
CCC1=NSC2=C1OC(=O)N2C=N | CCc1nsc2c1oc(=O)n2C=N | false | CCC1CCC2C(CC)C(C)CC12 | O=c1[nH]c2sncc2o1 | 197.219 | 49.7057 | 1.06857 | 6 | 1 | 20 | 71.88 |
CC=C1C(N)C(=C)OC2=C1SN=C2 | C=C1Oc2cnsc2C(=CC)C1N | false | CCC1C(C)C(C)CC2CCCC21 | C=C1CC(=C)c2sncc2O1 | 194.259 | 53.5084 | 1.7798 | 4 | 1 | 23 | 48.14 |
CCC(=N)NS(=O)(=O)N(C=C)N=C | C=CN(N=C)S(=O)(=O)NC(=N)CC | false | CCC(C)CC(C)(C)C(CC)CC | 204.255 | 51.6582 | 0.26917 | 4 | 2 | 25 | 85.62 | |
NCC(C=CN(O)S(N)(=O)=O)C#C | C#CC(C=CN(O)S(N)(=O)=O)CN | false | CCC(CC)CCC(C)C(C)(C)C | 205.239 | 47.2501 | -1.3971 | 4 | 3 | 24 | 109.65 | |
NC(=N)C1=NSC2=C1CCCC2=C | C=C1CCCc2c(C(=N)N)nsc21 | false | CC(C)C1CCC2C(C)CCCC12 | C=C1CCCc2cnsc21 | 193.275 | 55.1021 | 1.77667 | 3 | 2 | 24 | 62.76 |
CC=CN=C(N)S(=O)(=O)C(C)(C)C | CC=CN=C(N)S(=O)(=O)C(C)(C)C | true | CCCCC(C)C(C)(C)C(C)(C)C | 204.295 | 55.1092 | 1.048 | 3 | 1 | 29 | 72.52 | |
CC1C(C)C1C1(N)CNC(=S)NC1 | CC1C(C)C1C1(N)CNC(=S)NC1 | true | CC1CCC(C)(C2C(C)C2C)CC1 | S=C1NCC(C2CC2)CN1 | 199.323 | 57.3398 | 0.0636 | 2 | 3 | 30 | 50.08 |
CC(O)(CCN)CC1COS1(=O)=O | CC(O)(CCN)CC1COS1(=O)=O | true | CCCC(C)(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 209.267 | 47.572 | -0.7951 | 5 | 2 | 28 | 89.62 |
CC(C12CC1CC1NC21)S(C)(=O)=O | CC(C12CC1CC1NC12)S(C)(=O)=O | false | CC(C(C)(C)C)C12CC1CC1CC12 | C1C2CC2C2NC12 | 201.291 | 50.1745 | 0.1699 | 3 | 1 | 28 | 56.08 |
CC1COC2OC1(C)C1=C2N=CS1 | CC1COC2OC1(C)c1scnc12 | false | CC1CCC2CC1(C)C1CCCC21 | c1nc2c(s1)C1CCOC2O1 | 197.259 | 48.408 | 2.0534 | 4 | 0 | 24 | 31.35 |
NCCC1=C(N=C(CN)S1)C(N)=O | NCCc1sc(CN)nc1C(N)=O | false | CCCC1CC(CC)CC1C(C)C | c1cscn1 | 200.267 | 51.2817 | -0.7981 | 5 | 3 | 25 | 108.02 |
CC1CC=CN2OC(C)=C(Cl)C2=N1 | CC1=C(Cl)C2=NC(C)CC=CN2O1 | false | CC1CCCC2CC(C)C(C)C2C1 | C1=CN2OC=CC2=NCC1 | 198.653 | 52.131 | 2.4083 | 3 | 0 | 24 | 24.83 |
N#CC1CNC1C1=CSC(=C1)C#N | N#Cc1cc(C2NCC2C#N)cs1 | false | CCC1CCC(C2CCC2CC)C1 | c1cc(C2CCN2)cs1 | 189.243 | 48.8807 | 1.40386 | 4 | 1 | 20 | 59.61 |
CC1N2C1(C)CCOC=CS2(=O)=O | CC1N2C1(C)CCOC=CS2(=O)=O | true | CC1C2C(C)(C)CCCCCC12C | O=S1(=O)C=COCCC2CN21 | 203.263 | 48.3348 | 0.6705 | 3 | 0 | 26 | 46.38 |
OC1=CC(Cl)=CC(=O)N1C(=C)C#C | C#CC(=C)n1c(O)cc(Cl)cc1=O | false | CCC(C)C1C(C)CC(C)CC1C | O=c1cccc[nH]1 | 195.605 | 51.5398 | 1.3112 | 3 | 1 | 19 | 42.23 |
CC1=NN(C(CN)C=C)C(C)=C1Cl | C=CC(CN)n1nc(C)c(Cl)c1C | false | CCC(CC)C1CC(C)C(C)C1C | c1cn[nH]c1 | 199.685 | 54.9994 | 1.83914 | 3 | 1 | 27 | 43.84 |
COC1=CN(OC2=C1SC=C2)C=N | COC1=CN(C=N)Oc2ccsc21 | false | CCC1CC(CC)C2CCCC2C1 | C1=Cc2sccc2ON1 | 196.231 | 50.5557 | 1.90937 | 4 | 1 | 21 | 45.55 |
NC(=S)NC(CC#C)C(=O)NC=N | C#CCC(NC(N)=S)C(=O)NC=N | false | CCCC(C)C(CCC)CC(C)C | 198.251 | 54.0855 | -1.06523 | 3 | 4 | 23 | 91 | |
COC1=C(N)N=CN1C1=CSN=C1 | COc1c(N)ncn1-c1cnsc1 | false | CCC1C(C)CCC1C1CCCC1 | c1cn(-c2cnsc2)cn1 | 196.235 | 50.2004 | 0.9196 | 6 | 1 | 21 | 65.96 |
CON1C(=C)C=CS(=O)(=O)CC1=O | C=C1C=CS(=O)(=O)CC(=O)N1OC | false | CCC1C(C)CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)CC(=O)N1 | 203.219 | 45.9218 | -0.1678 | 4 | 0 | 22 | 63.68 |
CN=C(CC=O)N(C1CC1)C(N)=S | CN=C(CC=O)N(C(N)=S)C1CC1 | false | CCCC(CC)C(C(C)C)C1CC1 | C1CC1 | 199.279 | 55.6864 | 0.3117 | 3 | 1 | 26 | 58.69 |
NC1C2CCCC1C1=C2NC(=O)S1 | NC1C2CCCC1c1sc(=O)[nH]c12 | false | CC1CC2C3CCCC(C3C)C2C1 | O=c1[nH]c2c(s1)C1CCCC2C1 | 196.275 | 52.2481 | 1.1284 | 3 | 2 | 25 | 58.88 |
O=C1CC2(CN2)COS(=O)(=O)CN1 | O=C1CC2(CN2)COS(=O)(=O)CN1 | true | CC1CCC(C)(C)CCC2(CC2)C1 | O=C1CC2(CN2)COS(=O)(=O)CN1 | 206.223 | 43.2322 | -1.8478 | 5 | 2 | 23 | 94.41 |
NCC1=C(N)C(N)=C(Cl)C(N)=C1O | NCc1c(N)c(N)c(Cl)c(N)c1O | false | CCC1C(C)C(C)C(C)C(C)C1C | c1ccccc1 | 202.645 | 54.2454 | 0.2509 | 5 | 5 | 24 | 124.31 |
CCNNC(=O)C(C#N)S(C)(=O)=O | CCNNC(=O)C(C#N)S(C)(=O)=O | true | CCCCC(C)C(CC)C(C)(C)C | 205.239 | 46.0642 | -1.43612 | 5 | 2 | 24 | 99.06 | |
CNN=C1CCS(=O)(=O)C2(CC2)C1 | CNN=C1CCS(=O)(=O)C2(CC2)C1 | true | CCCC1CCC(C)(C)C2(CC2)C1 | N=C1CCS(=O)(=O)C2(CC2)C1 | 202.279 | 51.4805 | 0.303 | 4 | 1 | 27 | 58.53 |
CNCC1=COCCC2=C1C=NS2 | CNCC1=COCCc2sncc21 | false | CCCC1CCCCC2CCCC12 | C1=Cc2cnsc2CCO1 | 196.275 | 53.6737 | 1.2761 | 4 | 1 | 25 | 34.15 |
CC1NC1C1CN(C1)C(=S)N(C)N | CC1NC1C1CN(C(=S)N(C)N)C1 | false | CC(C)C(C)C1CC(C2CC2C)C1 | C1NCC1C1CN1 | 200.311 | 55.9971 | -0.6311 | 3 | 2 | 29 | 54.44 |
CC12CC1CN(CC#C)C(=S)NN2 | C#CCN1CC2CC2(C)NNC1=S | false | CCCC1CC2CC2(C)CCC1C | S=C1NCC2CC2NN1 | 195.291 | 55.7874 | 0.0929 | 2 | 2 | 26 | 27.3 |
CCNC(CO)C1NCCS1(=O)=O | CCNC(CO)C1NCCS1(=O)=O | true | CCCC(CC)C1CCCC1(C)C | O=S1(=O)CCNC1 | 208.283 | 50.128 | -1.6991 | 5 | 3 | 29 | 78.43 |
O=CNC=NC1C2CNC1S2(=O)=O | O=CNC=NC1C2CNC1S2(=O)=O | true | CCCCCC1C2CCC1C2(C)C | O=S1(=O)C2CNC1C2 | 203.223 | 45.9782 | -2.1444 | 5 | 2 | 22 | 87.63 |
O=C1SN(CCC#N)C2=C1C=CS2 | N#CCCn1sc(=O)c2ccsc21 | false | CCCCC1CC(C)C2CCCC12 | O=c1s[nH]c2sccc12 | 210.283 | 54.192 | 2.03818 | 5 | 0 | 19 | 45.79 |
CC1CS(=O)(=O)C2C1NC1CC21O | CC1CS(=O)(=O)C2C1NC1CC12O | false | CC1CC(C)(C)C2C1CC1CC12C | O=S1(=O)CCC2NC3CC3C21 | 203.263 | 47.0173 | -1.1053 | 4 | 2 | 26 | 66.4 |
CC(C)(C(CO)=NN)C1=NSC=C1 | CC(C)(C(CO)=NN)c1ccsn1 | false | CCC(CC)C(C)(C)C1CCCC1 | c1cnsc1 | 199.279 | 53.8482 | 0.7277 | 5 | 2 | 26 | 71.5 |
CC1=NN(C2COCOC2)C(=O)S1 | Cc1nn(C2COCOC2)c(=O)s1 | false | CC1CC(C)C(C2CCCCC2)C1 | O=c1scnn1C1COCOC1 | 202.235 | 46.919 | 0.15862 | 6 | 0 | 23 | 53.35 |
CC12CCN1N1SN=CC1=NCC2 | CC12CCN=C3C=NSN3N1CC2 | false | CC12CCCC3CCCC3C1CC2 | C1=NSN2C1=NCCC1CCN12 | 196.279 | 54.569 | 1.1176 | 5 | 0 | 25 | 31.2 |
NCC1(CCO)CNC(=S)N1C=C | C=CN1C(=S)NCC1(CN)CCO | false | CCCC1(CC)CCC(C)C1CC | S=C1NCCN1 | 201.295 | 56.1249 | -0.6001 | 3 | 3 | 28 | 61.52 |
O=C(CC#C)N1OS(=O)(=O)NC=C1 | C#CCC(=O)N1C=CNS(=O)(=O)O1 | false | CCCC(C)C1CCCC(C)(C)C1 | O=S1(=O)NC=CNO1 | 202.191 | 42.5765 | -0.9109 | 4 | 1 | 19 | 75.71 |
OCC1=COCCC2=NC(C1)=NS2 | OCC1=COCCc2nc(ns2)C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COCCc2nc(ns2)C1 | 198.247 | 48.4378 | 0.5295 | 5 | 1 | 23 | 55.24 |
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