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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CC2(CC2)CS(=O)(=O)NN=C1 | CN1C=NNS(=O)(=O)CC2(CC2)C1 | false | CC1CCCC(C)(C)CC2(CC2)C1 | O=S1(=O)CC2(CC2)CNC=NN1 | 203.267 | 49.7115 | -0.4253 | 4 | 1 | 26 | 61.77 |
CCC1CC2CS(=O)(=O)C3CC23C1 | CCC1CC2CS(=O)(=O)C3CC23C1 | true | CCC1CC2CC(C)(C)C3CC23C1 | O=S1(=O)CC2CCCC23CC31 | 200.303 | 51.1298 | 1.6097 | 2 | 0 | 29 | 34.14 |
CC=C(C)C(O)C1=NC(=CS1)C#N | CC=C(C)C(O)c1nc(C#N)cs1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1cscn1 | 194.259 | 51.2198 | 2.01438 | 4 | 1 | 23 | 56.91 |
CC12NCC(C=CCS1(=O)=O)C2=C | C=C1C2C=CCS(=O)(=O)C1(C)NC2 | false | CC1C2CCCC(C)(C)C1(C)CC2 | C=C1C2C=CCS(=O)(=O)C1NC2 | 199.275 | 51.9645 | 0.4628 | 3 | 1 | 26 | 46.17 |
CC1=CC2CC2(N)C2=CSC(=N)N12 | CC1=CC2CC2(N)c2csc(=N)n21 | false | CC1CCC2C1C(C)CC1CC12C | N=c1scc2n1C=CC1CC21 | 193.275 | 52.0831 | 1.07737 | 4 | 2 | 24 | 54.8 |
NC(=S)NC1(CN(C=O)C=C1)C=O | NC(=S)NC1(C=O)C=CN(C=O)C1 | false | CCC1CCC(CC)(CC(C)C)C1 | C1=CNCC1 | 199.235 | 50.6261 | -1.257 | 3 | 2 | 22 | 75.43 |
CNC(=S)NCC=C(CC=C)OC | C=CCC(=CCNC(=S)NC)OC | false | CCCC(CC)CCCC(C)CC | 200.307 | 59.5664 | 1.1867 | 2 | 2 | 29 | 33.29 | |
C=CCC1=CSC(CC(=C)C#C)=N1 | C#CC(=C)Cc1nc(CC=C)cs1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 189.283 | 57.692 | 2.6035 | 2 | 0 | 24 | 12.89 |
CCN(C1=NOC2CC12)S(C)(=O)=O | CCN(C1=NOC2CC12)S(C)(=O)=O | true | CCC(C1CCC2CC21)C(C)(C)C | C1=NOC2CC12 | 204.251 | 47.6388 | 0.0001 | 4 | 0 | 25 | 58.97 |
OC1C2C1N1CS(=O)(=O)C3(O)C2C13 | O=S1(=O)CN2C3C(O)C3C3C2C31O | false | CC1C2C3CC(C)(C)C4(C)C3C4C12 | O=S1(=O)CN2C3CC3C3C2C31 | 203.219 | 41.1384 | -2.2658 | 5 | 2 | 22 | 77.84 |
NN=CC1=CCC2OS(=O)(=O)NC12 | NN=CC1=CCC2OS(=O)(=O)NC12 | true | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)NC2C=CCC2O1 | 203.223 | 46.0959 | -1.1372 | 5 | 2 | 22 | 93.78 |
CNN=C(C)C12OC1COS2(=O)=O | CNN=C(C)C12OC1COS2(=O)=O | true | CCCC(C)C12CC1CCC2(C)C | O=S1(=O)OCC2OC21 | 206.223 | 44.6445 | -0.9632 | 6 | 1 | 23 | 80.29 |
NC1COCS(=O)(=O)NCC11CC1 | NC1COCS(=O)(=O)NCC12CC2 | false | CC1CCCC(C)(C)CCC12CC2 | O=S1(=O)COCCC2(CC2)CN1 | 206.267 | 47.3839 | -0.999 | 4 | 2 | 27 | 81.42 |
NC(C=CC1CS(=O)(=O)C1)=CC#N | N#CC=C(N)C=CC1CS(=O)(=O)C1 | false | CCCC(C)CCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 198.247 | 49.1672 | -0.04662 | 4 | 1 | 23 | 83.95 |
CC1CCC(=NN1)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C1=NNC(C)CC1 | false | CC1CCC(C(C)(C)C(C)C)CC1 | C1=NNCCC1 | 202.279 | 53.0005 | 1.0202 | 4 | 1 | 27 | 58.53 |
C=C1CCC2(OC12)C1=NNC(=O)S1 | C=C1CCC2(c3n[nH]c(=O)s3)OC12 | false | CC1CCC(C23CCC(C)C2C3)C1 | C=C1CCC2(c3n[nH]c(=O)s3)OC12 | 196.231 | 47.6597 | 0.7755 | 4 | 1 | 21 | 58.28 |
ON1CC2=CC3=NSC=C3N2C1=S | ON1Cc2cc3nscc3n2C1=S | false | CC1CC2CC3CCCC3C2C1C | S=C1NCc2cc3nscc3n21 | 211.271 | 52.9355 | 1.4356 | 5 | 1 | 18 | 41.29 |
COC(N)=C1C(=O)NC(=C)S1(=O)=O | C=C1NC(=O)C(=C(N)OC)S1(=O)=O | false | CCC(C)C1C(C)CC(C)C1(C)C | C=C1NC(=O)C(=C)S1(=O)=O | 204.207 | 44.4249 | -1.2236 | 5 | 2 | 21 | 98.49 |
NS(=O)(=O)C=C(C#C)C#CC1CC1 | C#CC(C#CC1CC1)=CS(N)(=O)=O | false | CCC(CCC1CC1)CC(C)(C)C | C1CC1 | 195.243 | 50.5232 | 0.2054 | 2 | 1 | 22 | 60.16 |
CN1C(CO)C1CC1=C(C)SN=N1 | Cc1snnc1CC1C(CO)N1C | false | CCC1C(C)C1CC1CCCC1C | c1snnc1CC1CN1 | 199.279 | 50.7748 | 0.06392 | 5 | 1 | 26 | 49.02 |
CC1=C(NO)C(=NN1)C1=CC=CS1 | Cc1[nH]nc(-c2cccs2)c1NO | false | CCC1C(C)CCC1C1CCCC1 | c1csc(-c2cc[nH]n2)c1 | 195.247 | 52.0469 | 2.24772 | 4 | 3 | 22 | 60.94 |
CCC#CC1C2OC3=C(N=CS3)C12 | CCC#CC1C2Oc3scnc3C12 | false | CCCCC1C2CC3CCCC3C12 | c1nc2c(s1)OC1CC21 | 191.255 | 50.828 | 2.0309 | 3 | 0 | 22 | 22.12 |
CN1CC2(C)N(C=CC2=O)C(=S)N1 | CN1CC2(C)C(=O)C=CN2C(=S)N1 | false | CC1CC(C)C2CCC(C)C2(C)C1 | O=C1C=CN2C(=S)NNCC12 | 197.263 | 52.7547 | -0.1216 | 3 | 1 | 24 | 35.58 |
C=NNC(CC1=CC(=N)SN1)C#C | C#CC(Cc1cc(=N)s[nH]1)NN=C | false | CCCC(CC)CC1CCC(C)C1 | N=c1cc[nH]s1 | 194.263 | 53.5341 | 0.30517 | 4 | 3 | 23 | 64.03 |
CN=C1N(C)CC2=C1C(CO)=NS2 | CN=C1c2c(CO)nsc2CN1C | false | CCC1CCC2CC(C)C(CC)C12 | N=C1NCc2sncc21 | 197.263 | 51.9648 | 0.4572 | 4 | 1 | 24 | 48.72 |
CC(NNC(N)=S)=NCC1CCC1 | CC(=NCC1CCC1)NNC(N)=S | false | CC(C)CCC(C)CCC1CCC1 | C1CCC1 | 200.311 | 58.3738 | 0.5427 | 2 | 3 | 29 | 62.44 |
CC1=C2C(NC3CNNC=C23)=NS1 | Cc1snc2c1C1=CNNCC1N2 | false | CC1CCC2CC3CCCCC3C12 | C1=C2c3csnc3NC2CNN1 | 194.263 | 53.3771 | 0.69432 | 5 | 3 | 23 | 48.98 |
CC(=C)S(=O)(=O)C1=C(CCO1)C#C | C#CC1=C(S(=O)(=O)C(=C)C)OCC1 | false | CCC1CCCC1C(C)(C)C(C)C | C1=COCC1 | 198.243 | 50.1618 | 1.1999 | 3 | 0 | 23 | 43.37 |
C=C1NS(=O)(=O)OC11C2CC=CC12 | C=C1NS(=O)(=O)OC12C1C=CCC12 | false | CC1CC(C)(C)CC12C1CCCC12 | C=C1NS(=O)(=O)OC12C1C=CCC12 | 199.231 | 45.7485 | 0.3094 | 3 | 1 | 22 | 55.4 |
NC(=S)N1C=CNC(C=O)=CC=N1 | NC(=S)n1cc[nH]c(C=O)ccn1 | false | CCC1CCCC(C(C)C)CCC1 | c1cn[nH]cc[nH]c1 | 196.235 | 51.7766 | 0.2398 | 4 | 2 | 21 | 76.7 |
NN1C2CC(N(C=N)C1=S)C(=C)C2 | C=C1CC2CC1N(C=N)C(=S)N2N | false | CCC1C(C)C(C)C2CC(C)C1C2 | C=C1CC2CC1NC(=S)N2 | 196.279 | 55.1971 | 0.45687 | 3 | 2 | 25 | 56.35 |
NC1=C2C(CCC=C1)OCS2(=O)=O | NC1=C2C(CCC=C1)OCS2(=O)=O | true | CC1CCCCC2CCC(C)(C)C12 | O=S1(=O)COC2CCC=CC=C21 | 201.247 | 48.2472 | 0.2778 | 4 | 1 | 24 | 69.39 |
NC(=N)CC1=C(CC#C)SN=C1N | C#CCc1snc(N)c1CC(=N)N | false | CCCC1CCC(C)C1CC(C)C | c1cnsc1 | 194.263 | 54.6815 | 0.37947 | 4 | 3 | 23 | 88.78 |
CC1C2C3N1CCC2N(C)S3(=O)=O | CC1C2C3CCN1C2S(=O)(=O)N3C | false | CC1C2CCC3C1C2C(C)(C)C3C | O=S1(=O)NC2CCN3CC2C31 | 202.279 | 48.5338 | -0.3197 | 3 | 0 | 27 | 40.62 |
CCCC1=NC(CC2CC2)=C(N)S1 | CCCc1nc(CC2CC2)c(N)s1 | false | CCCC1CC(C)C(CC2CC2)C1 | c1nc(CC2CC2)cs1 | 196.319 | 56.9494 | 2.6303 | 3 | 1 | 29 | 38.91 |
CC1=CC2=C(CC(=N)NC(=C)O2)S1 | C=C1NC(=N)Cc2sc(C)cc2O1 | false | CC1CC(C)CC2CC(C)CC2C1 | C=C1NC(=N)Cc2sccc2O1 | 194.259 | 53.3904 | 2.02949 | 3 | 2 | 23 | 45.11 |
C1C=CC2CC3NC12C1=NSN=C31 | C1=CC2CC3NC2(C1)c1nsnc13 | false | C1CC2C3CC4CCCC4(C3)C2C1 | C1=CC2CC3NC2(C1)c1nsnc13 | 191.259 | 49.3277 | 1.3575 | 4 | 1 | 22 | 37.81 |
CC(C)N(C)C1=C(Cl)C(C=O)=CN1 | CC(C)N(C)c1[nH]cc(C=O)c1Cl | false | CCC1CCC(C(C)C(C)C)C1C | c1cc[nH]c1 | 200.669 | 54.7292 | 2.3252 | 2 | 1 | 26 | 36.1 |
NCC1OCCCOC2=C1SC=C2 | NCC1OCCCOc2ccsc21 | false | CCC1CCCCCC2CCCC12 | c1cc2c(s1)COCCCO2 | 199.275 | 52.1784 | 1.547 | 4 | 1 | 26 | 44.48 |
CC12CC=CC1=CC1=CSC(=O)N21 | CC12CC=CC1=Cc1csc(=O)n12 | false | CC1CCC2CC3CCCC3(C)C12 | O=c1scc2n1C1CC=CC1=C2 | 191.255 | 53.961 | 1.9819 | 3 | 0 | 22 | 22 |
CN1CC(O)C2=NNC=C(Cl)C2=N1 | CN1CC(O)C2=NNC=C(Cl)C2=N1 | true | CC1CC(C)C2CCCC(C)C2C1 | C1=CC2=NNCCC2=NN1 | 200.629 | 50.5785 | -0.3119 | 5 | 2 | 22 | 60.22 |
NCC1=C(Cl)C2=C(OC3CCC23)O1 | NCc1oc2c(c1Cl)C1CCC1O2 | false | CCC1CC2CC3CCC3C2C1C | c1cc2c(o1)OC1CCC21 | 199.637 | 48.0004 | 2.0301 | 3 | 1 | 23 | 48.39 |
COCOC1CNCC2=C1SN=C2 | COCOC1CNCc2cnsc21 | false | CCCCC1CCCC2CCCC12 | c1nsc2c1CNCC2 | 200.263 | 49.5227 | 0.9079 | 5 | 1 | 25 | 43.38 |
CC1=C(Cl)C2=C(O1)C(C=CC2)C#C | C#CC1C=CCc2c1oc(C)c2Cl | false | CCC1CCCC2C(C)C(C)CC12 | C1=CCc2occc2C1 | 192.645 | 52.873 | 3.07052 | 1 | 0 | 22 | 13.14 |
NC=NC(=C)N1CC(O)CS1(=O)=O | C=C(N=CN)N1CC(O)CS1(=O)=O | false | CCCC(C)C1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 205.239 | 48.319 | -1.5491 | 4 | 2 | 24 | 95.99 |
CC1NCC=CC2C1N(C)S2(=O)=O | CC1NCC=CC2C1N(C)S2(=O)=O | true | CC1CCCCC2C1C(C)C2(C)C | O=S1(=O)NC2CNCC=CC21 | 202.279 | 50.8635 | -0.4533 | 3 | 1 | 27 | 49.41 |
CC(C#C)C(=O)NNC1=CN=CS1 | C#CC(C)C(=O)NNc1cncs1 | false | CCC(C)C(C)CCC1CCCC1 | c1cscn1 | 195.247 | 51.8764 | 0.8555 | 4 | 2 | 22 | 54.02 |
NC1=CC2=C(S1)C=CC(O)CC2O | Nc1cc2c(s1)C=CC(O)CC2O | false | CC1CCC2CC(C)CC2C(C)C1 | C1=Cc2sccc2CCC1 | 197.259 | 53.349 | 1.1415 | 4 | 3 | 24 | 66.48 |
ClC1=CN(NC1=O)C(=O)CC1CC1 | O=C(CC1CC1)n1cc(Cl)c(=O)[nH]1 | false | CC1CC(C(C)CC2CC2)CC1C | O=C(CC1CC1)n1ccc(=O)[nH]1 | 200.625 | 48.0302 | 1.2701 | 3 | 1 | 22 | 54.86 |
C=CCC1=CC(=NO1)C1=NSN=N1 | C=CCc1cc(-c2nnsn2)no1 | false | CCCC1CCC(C2CCCC2)C1 | c1cc(-c2nnsn2)no1 | 194.219 | 47.102 | 1.3166 | 6 | 0 | 19 | 64.7 |
CC1CCN=C2NC(=S)NC22CC12 | CC1CCN=C2NC(=S)NC23CC13 | false | CC1CC2CCCC(C)C3CC23C1 | S=C1NC2=NCCCC3CC23N1 | 195.291 | 55.7904 | 0.6611 | 2 | 2 | 26 | 36.42 |
CC1=C2CCOC2=CC1S(N)(=O)=O | CC1=C2CCOC2=CC1S(N)(=O)=O | true | CC1C2CCCC2CC1C(C)(C)C | C1=C2CCOC2=CC1 | 201.247 | 48.2472 | 0.2778 | 3 | 1 | 24 | 69.39 |
C=CC1=NC(OC(=N)NN=C)=CS1 | C=Cc1nc(OC(=N)NN=C)cs1 | false | CCCC(C)CC1CCC(CC)C1 | c1cscn1 | 196.235 | 53.2444 | 1.30487 | 5 | 2 | 21 | 70.36 |
CCNC1=CC(C=NOC)=C(N)S1 | CCNc1cc(C=NOC)c(N)s1 | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 199.279 | 57.4981 | 1.7424 | 5 | 2 | 26 | 59.64 |
CC1=C(N)C(NNCCC#N)=NS1 | Cc1snc(NNCCC#N)c1N | false | CCCCCCC1CCC(C)C1C | c1cnsc1 | 197.267 | 53.1188 | 0.8639 | 6 | 3 | 24 | 86.76 |
OCC1=C2SC(=O)NC2=C2CCN12 | O=c1[nH]c2c3n(c(CO)c2s1)CC3 | false | CCC1C2CCC2C2CC(C)CC12 | O=c1[nH]c2c3n(cc2s1)CC3 | 196.231 | 50.0625 | 0.4395 | 4 | 2 | 21 | 58.02 |
CN1C2=C(SN=C2)C2=C1N=CC2=O | Cn1c2c(c3sncc31)C(=O)C=N2 | false | CC1CCC2C(C)C3CCCC3C12 | O=C1C=Nc2[nH]c3cnsc3c21 | 191.215 | 51.0735 | 1.5334 | 5 | 0 | 18 | 47.25 |
CN=C1NN=CN(CS1(=O)=O)C=C | C=CN1C=NNC(=NC)S(=O)(=O)C1 | false | CCC1CCCC(CC)C(C)(C)C1 | N=C1NN=CNCS1(=O)=O | 202.239 | 50.8095 | -0.6635 | 5 | 1 | 23 | 74.13 |
C1OC1C1=CCC=C1C1=NSC=C1 | C1=C(c2ccsn2)C(C2CO2)=CC1 | false | C1CCC(C2CCCC2C2CC2)C1 | C1=C(c2ccsn2)C(C2CO2)=CC1 | 191.255 | 52.531 | 2.2554 | 3 | 0 | 22 | 25.42 |
O=C1NC(OC=CC#CC#N)=CS1 | N#CC#CC=COc1csc(=O)[nH]1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 192.199 | 48.0967 | 0.85588 | 4 | 1 | 17 | 65.88 |
CC1COC2C(C#N)N(C12)C(N)=S | CC1COC2C(C#N)N(C(N)=S)C12 | false | CCC1C2CCC(C)C2C1C(C)C | C1CC2NCC2O1 | 197.263 | 50.7174 | -0.15872 | 3 | 1 | 24 | 62.28 |
NC1=C2C3OC=CCOC3C2=CS1 | Nc1scc2c1C1OC=CCOC21 | false | CC1CCC2C3CCCCCC3C12 | C1=COC2c3cscc3C2OC1 | 195.243 | 50.3904 | 1.9866 | 4 | 1 | 22 | 44.48 |
C=C1NC(=S)N(C1=C)C1=CN=CO1 | C=c1[nH]c(=S)n(-c2cnco2)c1=C | false | CC1CC(C)C(C2CCCC2)C1C | C=c1[nH]c(=S)n(-c2cnco2)c1=C | 193.231 | 51.3087 | 0.34349 | 4 | 1 | 20 | 46.75 |
C=CCNN=C1OS(=O)(=O)N2CC12 | C=CCNN=C1OS(=O)(=O)N2CC12 | true | CCCCCC1CC(C)(C)C2CC12 | N=C1OS(=O)(=O)N2CC12 | 203.223 | 46.1335 | -0.9653 | 5 | 1 | 22 | 70.77 |
CC(C)(CCCN)CNS(N)(=O)=O | CC(C)(CCCN)CNS(N)(=O)=O | true | CCCCC(C)(C)CCC(C)(C)C | 209.315 | 53.1793 | -0.4554 | 3 | 3 | 32 | 98.21 | |
CC1CC(N1)C1=C(CN)OC(=O)S1 | CC1CC(c2sc(=O)oc2CN)N1 | false | CCC1CC(C)CC1C1CC(C)C1 | O=c1occ(C2CCN2)s1 | 200.263 | 50.7021 | 0.5829 | 5 | 2 | 25 | 68.26 |
CCC(=C)COC1=C(C=C)C=CS1 | C=Cc1ccsc1OCC(=C)CC | false | CCC(C)CCC1CCCC1CC | c1ccsc1 | 194.299 | 59.336 | 3.7361 | 2 | 0 | 27 | 9.23 |
CN(C(C)=N)C1=C(CC=O)SC=C1 | CC(=N)N(C)c1ccsc1CC=O | false | CCCC1CCCC1C(C)C(C)C | c1ccsc1 | 196.275 | 55.8907 | 1.92287 | 3 | 1 | 25 | 44.16 |
ONC(=CO)C1=C(Cl)C=C(O1)C=C | C=Cc1cc(Cl)c(C(=CO)NO)o1 | false | CCC1CC(C)C(C(CC)CC)C1 | c1ccoc1 | 201.609 | 49.337 | 2.4112 | 4 | 3 | 21 | 65.63 |
NC1C=CC2=C1CN(C=N)C(=S)N2 | N=CN1CC2=C(C=CC2N)NC1=S | false | CCC1CC2C(C)CCC2CC1C | S=C1NCC2=C(C=CC2)N1 | 194.263 | 55.3648 | -0.06523 | 3 | 3 | 23 | 65.14 |
COC1=NC(=NC)C2=C(O1)SC=N2 | CN=c1nc(OC)oc2scnc12 | false | CCC1CC(CC)C2CCCC2C1 | N=c1ncoc2scnc12 | 197.219 | 47.72 | 0.8234 | 6 | 0 | 20 | 60.51 |
O=C1C=CSN1NC12CC1CC=C2 | O=c1ccsn1NC12C=CCC1C2 | false | CC1CCCC1CC12CCCC1C2 | O=c1ccsn1NC12C=CCC1C2 | 194.259 | 52.5347 | 1.1719 | 4 | 1 | 23 | 34.03 |
CNC1CCNCC1OS(C)(=O)=O | CNC1CCNCC1OS(C)(=O)=O | true | CCC1CCCCC1CC(C)(C)C | C1CCNCC1 | 208.283 | 50.0512 | -1.0875 | 5 | 2 | 29 | 67.43 |
CNC1=C(N=CS1)C(C)N(C)C=O | CNc1scnc1C(C)N(C)C=O | false | CCC(C)C(C)C1CCCC1CC | c1cscn1 | 199.279 | 53.9027 | 1.334 | 4 | 1 | 26 | 45.23 |
CC1N2CS(=O)(=O)OC=CC12C=C | C=CC12C=COS(=O)(=O)CN1C2C | false | CCC12CCCC(C)(C)CC1C2C | O=S1(=O)CN2CC2C=CO1 | 201.247 | 48.2408 | 0.4465 | 4 | 0 | 24 | 46.38 |
NC(CNC1=CNC(=O)S1)CC#C | C#CCC(N)CNc1c[nH]c(=O)s1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1[nH]ccs1 | 197.263 | 54.8548 | 0.1989 | 4 | 3 | 24 | 70.91 |
OC1=CC=C(Cl)C(ON=CC=O)=C1 | O=CC=NOc1cc(O)ccc1Cl | false | CCCCCC1CC(C)CCC1C | c1ccccc1 | 199.593 | 48.3008 | 1.6091 | 4 | 1 | 19 | 58.89 |
CCOC1=C(C(C)=C)C(Cl)=CN1C | C=C(C)c1c(Cl)cn(C)c1OCC | false | CCCC1C(C)CC(C)C1C(C)C | c1cc[nH]c1 | 199.681 | 56.3 | 3.1103 | 2 | 0 | 27 | 14.16 |
ON1C2=C(C(=O)C=C2)C(Cl)=C1C#C | C#Cc1c(Cl)c2c(n1O)C=CC2=O | false | CCC1C(C)C2CCC(C)C2C1C | O=C1C=Cc2[nH]ccc21 | 193.589 | 47.926 | 1.5696 | 3 | 1 | 17 | 42.23 |
C=COCC1NC2=NSC=C2C1=C | C=COCC1Nc2nscc2C1=C | false | CCCCC1CC2CCCC2C1C | C=C1CNc2nscc21 | 194.259 | 54.7077 | 2.1105 | 4 | 1 | 23 | 34.15 |
CC(C)=C1CS(=O)(=O)CNC1C#C | C#CC1NCS(=O)(=O)CC1=C(C)C | false | CCC1CCC(C)(C)CC1C(C)C | C=C1CNCS(=O)(=O)C1 | 199.275 | 52.7845 | 0.3001 | 3 | 1 | 26 | 46.17 |
CC(CN)OC(=C)C1=CSC(=O)O1 | C=C(OC(C)CN)c1csc(=O)o1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1occs1 | 201.247 | 51.4904 | 1.0358 | 5 | 1 | 24 | 65.46 |
C=CC1=CN(C(=O)N1)C1=CC=CS1 | C=Cc1cn(-c2cccs2)c(=O)[nH]1 | false | CCC1CC(C)C(C2CCCC2)C1 | O=c1[nH]ccn1-c1cccs1 | 192.243 | 54.3577 | 1.8701 | 3 | 1 | 21 | 37.79 |
CCC(C)C1=C(C#N)C(O)=C(O)S1 | CCC(C)c1sc(O)c(O)c1C#N | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 197.259 | 51.0696 | 2.54448 | 4 | 2 | 24 | 64.25 |
CC(=N)N1NC=C(C)S(=O)(=O)N=C1 | CC(=N)N1C=NS(=O)(=O)C(C)=CN1 | false | CC(C)C1CCC(C)C(C)(C)CC1 | O=S1(=O)C=CNNC=N1 | 202.239 | 49.5442 | 0.02317 | 4 | 2 | 23 | 85.62 |
CC1CS(=O)(=O)OC1(C)C#CC=C | C=CC#CC1(C)OS(=O)(=O)CC1C | false | CCCCC1(C)CC(C)(C)CC1C | O=S1(=O)CCCO1 | 200.259 | 50.4138 | 0.9306 | 3 | 0 | 25 | 43.37 |
CC1(C)NCC11CCOS(=O)(=O)C1 | CC1(C)NCC12CCOS(=O)(=O)C2 | false | CC1(C)CCCC2(CCC2(C)C)C1 | O=S1(=O)CC2(CCO1)CNC2 | 205.279 | 48.8705 | 0.1047 | 4 | 1 | 28 | 55.4 |
CC(C(=C)C#N)C1=C(O)SN=C1N | C=C(C#N)C(C)c1c(N)nsc1O | false | CCC(C)C(C)C1C(C)CCC1C | c1cnsc1 | 195.247 | 51.3592 | 1.61418 | 5 | 2 | 22 | 82.93 |
CNC1=C(Cl)C2=C(C3CN2C3)N1O | CNc1c(Cl)c2c(n1O)C1CN2C1 | false | CCC1C(C)C2C3CC(C3)C2C1C | c1cc2c([nH]1)C1CN2C1 | 199.641 | 51.1272 | 1.3377 | 4 | 2 | 23 | 40.43 |
CCS(=O)(=O)N1OC(C)C2CC12C | CCS(=O)(=O)N1OC(C)C2CC21C | false | CCC(C)(C)C1CC(C)C2CC21C | C1ONC2CC12 | 205.279 | 48.3588 | 0.7504 | 3 | 0 | 28 | 46.61 |
CN1NC2CC(OC2S1(=O)=O)C#C | C#CC1CC2NN(C)S(=O)(=O)C2O1 | false | CCC1CC2CC(C)C(C)(C)C2C1 | O=S1(=O)NNC2CCOC21 | 202.235 | 45.7175 | -1.117 | 4 | 1 | 23 | 58.64 |
CC1CNN=C(NN=C)S(=O)(=O)C1 | C=NNC1=NNCC(C)CS1(=O)=O | false | CCCC1CCCC(C)CC1(C)C | O=S1(=O)C=NNCCC1 | 204.255 | 51.0732 | -0.8833 | 6 | 2 | 25 | 82.92 |
C=CCNC(=S)NC=COCC=O | C=CCNC(=S)NC=COCC=O | true | CCCCCCCC(C)CCCC | 200.263 | 55.0894 | 0.3232 | 3 | 2 | 25 | 50.36 | |
CC(C)C1=NN=C(S1)C(C)=CNN | CC(=CNN)c1nnc(C(C)C)s1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1nncs1 | 198.295 | 54.9721 | 1.4856 | 5 | 2 | 27 | 63.83 |
CC1CC(C)(C1N)N1CCS1(=O)=O | CC1CC(C)(N2CCS2(=O)=O)C1N | false | CC1CC(C)(C2CCC2(C)C)C1C | O=S1(=O)CCN1C1CCC1 | 204.295 | 50.6542 | -0.2424 | 3 | 1 | 29 | 63.4 |
NC1=NC(O)=C(OC(=O)CC=C)S1 | C=CCC(=O)Oc1sc(N)nc1O | false | CCCC(C)CC1CC(C)CC1C | c1cscn1 | 200.219 | 48.6402 | 0.9124 | 6 | 2 | 21 | 85.44 |
CC12COC(=C)C11CS(=O)(=O)NN21 | C=C1OCC2(C)N3NS(=O)(=O)CC132 | false | CC1CCC2(C)C3CC(C)(C)CC132 | C=C1OCC2N3NS(=O)(=O)CC123 | 202.235 | 44.9895 | -0.8086 | 4 | 1 | 23 | 58.41 |
OC1CCN(C1)NC1=NSC(O)=C1 | Oc1cc(NN2CCC(O)C2)ns1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1cc(NN2CCCC2)ns1 | 201.251 | 49.5983 | 0.2422 | 6 | 3 | 24 | 68.62 |
CCC12CC(C)NC1S(=O)(=O)CN2 | CCC12CC(C)NC1S(=O)(=O)CN2 | true | CCC12CCC(C)(C)C1CC(C)C2 | O=S1(=O)CNC2CCNC21 | 204.295 | 50.9472 | -0.1814 | 4 | 2 | 29 | 58.2 |
CCC(=C)C1(CS(=O)(=O)O1)C(C)=O | C=C(CC)C1(C(C)=O)CS(=O)(=O)O1 | false | CCC(C)C1(C(C)C)CC(C)(C)C1 | O=S1(=O)CCO1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
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