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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NOS(=O)(=O)NC1(C=O)C#C | C#CC1(C=O)NS(=O)(=O)ON=C1C | false | CCC1(CC)CC(C)(C)CCC1C | O=S1(=O)NCC=NO1 | 202.191 | 43.8775 | -1.2022 | 5 | 1 | 19 | 84.83 |
NC1C2C(O)CC2NS(=O)(=O)C1N | NC1C2C(O)CC2NS(=O)(=O)C1N | true | CC1CC2CC(C)(C)C(C)C(C)C12 | O=S1(=O)CCC2CCC2N1 | 207.255 | 45.9081 | -2.7191 | 5 | 4 | 26 | 118.44 |
CCC(C=CC)C1=CNC(N)=C1Cl | CC=CC(CC)c1c[nH]c(N)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1cc[nH]c1 | 198.697 | 58.0611 | 3.32 | 1 | 2 | 28 | 41.81 |
CC#CC(OC1=CC(Cl)=CO1)=NN | CC#CC(=NN)Oc1cc(Cl)co1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccoc1 | 198.609 | 49.4184 | 1.6073 | 4 | 1 | 20 | 60.75 |
O=S1(=O)CC2(CC=CC2)OC=CN1 | O=S1(=O)CC2(CC=CC2)OC=CN1 | true | CC1(C)CCCCC2(CCCC2)C1 | O=S1(=O)CC2(CC=CC2)OC=CN1 | 201.247 | 48.2525 | 0.496 | 3 | 1 | 24 | 55.4 |
N=CN1SC(=CC1=O)C1CNC1=O | N=Cn1sc(C2CNC2=O)cc1=O | false | CCC1CC(C2CCC2C)CC1C | O=C1NCC1c1cc(=O)[nH]s1 | 197.219 | 48.5114 | -0.42163 | 5 | 2 | 20 | 74.95 |
CC=CC1CCC(C1=C)S(C)(=O)=O | C=C1C(C=CC)CCC1S(C)(=O)=O | false | CCCC1CCC(C(C)(C)C)C1C | C=C1CCCC1 | 200.303 | 55.3098 | 1.9419 | 2 | 0 | 29 | 34.14 |
CCOCC(C1CO1)C1=NN=CS1 | CCOCC(c1nncs1)C1CO1 | false | CCCCC(C1CCCC1)C1CC1 | c1nnc(CC2CO2)s1 | 200.263 | 48.883 | 1.057 | 5 | 0 | 25 | 47.54 |
CC=CC1(C)OS(=O)(=O)OC1C#C | C#CC1OS(=O)(=O)OC1(C)C=CC | false | CCCC1(C)CC(C)(C)CC1CC | O=S1(=O)OCCO1 | 202.231 | 46.9298 | 0.6146 | 4 | 0 | 23 | 52.6 |
O=C1OCC(CC#N)C2=CSN=C12 | N#CCC1COC(=O)c2nscc21 | false | CCCC1CCC(C)C2CCCC12 | O=C1OCCc2csnc21 | 194.215 | 45.3675 | 1.31078 | 5 | 0 | 19 | 62.98 |
NC(=O)CN1CC(O)(C1)S(N)(=O)=O | NC(=O)CN1CC(O)(S(N)(=O)=O)C1 | false | CC(C)CC1CC(C)(C(C)(C)C)C1 | C1CNC1 | 209.227 | 43.6914 | -3.2356 | 5 | 3 | 24 | 126.72 |
CC1=C(N)C(=CS(C)(=O)=O)N=C1N | CC1=C(N)C(=CS(C)(=O)=O)N=C1N | true | CC1CC(CC(C)(C)C)C(C)C1C | C=C1C=CC=N1 | 201.251 | 51.4366 | -0.5241 | 5 | 2 | 24 | 98.54 |
OC(C=O)C1NS(=O)(=O)C2CC1C2 | O=CC(O)C1NS(=O)(=O)C2CC1C2 | false | CCC(C)C1CC(C)(C)C2CC1C2 | O=S1(=O)NCC2CC1C2 | 205.235 | 44.4263 | -1.3736 | 4 | 2 | 24 | 83.47 |
CNC(=S)NC1=C(C)CCCC1N | CNC(=S)NC1=C(C)CCCC1N | true | CCC(C)CC1C(C)CCCC1C | C1=CCCCC1 | 199.323 | 59.3198 | 0.8655 | 2 | 3 | 30 | 50.08 |
COC1CN2SC(=O)C(OC)=C2C1 | COc1c2n(sc1=O)CC(OC)C2 | false | CCC1CC2CC(C)C(CC)C2C1 | O=c1cc2n(s1)CCC2 | 201.247 | 49.632 | 0.4895 | 5 | 0 | 24 | 40.46 |
O=C1SNN=C1C1ON=CCC=C1 | O=c1s[nH]nc1C1C=CCC=NO1 | false | CC1CCCC1C1CCCCCC1 | O=c1s[nH]nc1C1C=CCC=NO1 | 197.219 | 48.8097 | 0.8348 | 5 | 1 | 20 | 67.34 |
COCC12CC1C1C(C)C1S2(=O)=O | COCC12CC1C1C(C)C1S2(=O)=O | true | CCCC12CC1C1C(C)C1C2(C)C | O=S1(=O)C2CC2C2CC21 | 202.275 | 48.0758 | 0.4544 | 3 | 0 | 27 | 43.37 |
CC1=CC2=C(C1)C1=C(SC=C1)N2O | CC1=Cc2c(c3ccsc3n2O)C1 | false | CC1CC2C(C)C3CCCC3C2C1 | C1=Cc2[nH]c3sccc3c2C1 | 191.255 | 54.3545 | 2.8995 | 3 | 1 | 22 | 25.16 |
CCCC(CS(N)(=O)=O)C1(O)CC1 | CCCC(CS(N)(=O)=O)C1(O)CC1 | true | CCCC(CC(C)(C)C)C1(C)CC1 | C1CC1 | 207.295 | 50.556 | 0.2161 | 3 | 2 | 30 | 80.39 |
CC1C(C)C1(CN)N(C=N)C(N)=S | CC1C(C)C1(CN)N(C=N)C(N)=S | true | CCC(C(C)C)C1(CC)C(C)C1C | C1CC1 | 200.311 | 57.5215 | 0.12237 | 3 | 3 | 29 | 79.13 |
CON=C1N2N(SC=C2C)C=C1N | CON=c1c(N)cn2scc(C)n12 | false | CCCC1C(C)CC2CCC(C)C21 | N=c1ccn2sccn12 | 198.251 | 50.4444 | 0.45302 | 6 | 1 | 23 | 56.43 |
CCC1CC(=NN1)C1=CC(O)=CS1 | CCC1CC(c2cc(O)cs2)=NN1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(C2=NNCC2)c1 | 196.275 | 54.3525 | 1.9297 | 4 | 2 | 25 | 44.62 |
C=C1CNS(=O)(=O)NC2=C1C=NO2 | C=C1CNS(=O)(=O)Nc2oncc21 | false | CC1CCC(C)(C)CC2CCCC12 | C=C1CNS(=O)(=O)Nc2oncc21 | 201.207 | 46.0822 | -0.0523 | 4 | 2 | 20 | 84.23 |
NC1=C(CC2CC12)S(=O)(=O)ON=C | C=NOS(=O)(=O)C1=C(N)C2CC2C1 | false | CCCC(C)(C)C1CC2CC2C1C | C1=CC2CC2C1 | 202.235 | 46.9812 | 0.1585 | 5 | 1 | 23 | 81.75 |
CN1C2CCC1C2N1SC(=O)N=C1 | CN1C2CCC1C2n1cnc(=O)s1 | false | CC1CCC(C2C3CCC2C3C)C1 | O=c1ncn(C2C3CCC2N3)s1 | 197.263 | 49.984 | 0.3223 | 5 | 0 | 24 | 38.13 |
CC1CCC(N)C(CN1)NC(N)=S | CC1CCC(N)C(NC(N)=S)CN1 | false | CC(C)CC1CCC(C)CCC1C | C1CCCNCC1 | 202.327 | 58.3832 | -0.7126 | 3 | 4 | 31 | 76.1 |
CCS(=O)(=O)C1CCC(C)(C1)C#C | C#CC1(C)CCC(S(=O)(=O)CC)C1 | false | CCC1(C)CCC(C(C)(C)CC)C1 | C1CCCC1 | 200.303 | 54.0398 | 1.6131 | 2 | 0 | 29 | 34.14 |
CN1C(CC=C)=CC2=C1SN=C2C | C=CCc1cc2c(C)nsc2n1C | false | CCCC1CC2C(C)CCC2C1C | c1cc2cnsc2[nH]1 | 192.287 | 57.229 | 2.67172 | 3 | 0 | 25 | 17.82 |
COC(C)(COC1=CSN=C1)C#C | C#CC(C)(COc1cnsc1)OC | false | CCC(C)(CC)CCC1CCCC1 | c1cnsc1 | 197.259 | 51.856 | 1.5602 | 4 | 0 | 24 | 31.35 |
O=S1(=O)CC2C3NCC3OCC2N1 | O=S1(=O)CC2C(COC3CNC32)N1 | false | CC1(C)CC2CCC3CCC3C2C1 | O=S1(=O)CC2C(COC3CNC32)N1 | 204.251 | 45.7312 | -1.7252 | 4 | 2 | 25 | 67.43 |
CC(O)C1=CSC(N)=C1CC1CN1 | CC(O)c1csc(N)c1CC1CN1 | false | CC(C)C1CCC(C)C1CC1CC1 | c1cc(CC2CN2)cs1 | 198.291 | 54.8599 | 0.8979 | 4 | 3 | 27 | 68.19 |
CNC1(CCOC2=C1C=NS2)C#C | C#CC1(NC)CCOc2sncc21 | false | CCC1(CC)CCCC2CCCC21 | c1nsc2c1CCCO2 | 194.259 | 51.7967 | 0.9735 | 4 | 1 | 23 | 34.15 |
CC1NN=C2SC(C=O)=CN2C1C | CC1NN=C2SC(C=O)=CN2C1C | true | CCC1CC2CCC(C)C(C)C2C1 | C1=CN2CCNN=C2S1 | 197.263 | 53.0717 | 0.7267 | 5 | 1 | 24 | 44.7 |
NC1=CSC2=C1CCC=C(O2)C#C | C#CC1=CCCc2c(N)csc2O1 | false | CCC1CCCC2C(C)CCC2C1 | C1=COc2sccc2CC1 | 191.255 | 54.5964 | 2.1724 | 3 | 1 | 22 | 35.25 |
CCNS(=O)(=O)N(CC#N)C=CC | CC=CN(CC#N)S(=O)(=O)NCC | false | CCCC(CCC)C(C)(C)CCC | 203.267 | 49.7295 | 0.19988 | 3 | 1 | 26 | 73.2 | |
ONC(=S)N1CCCC2CC(=O)N12 | O=C1CC2CCCN(C(=S)NO)N12 | false | CCC(C)C1CCCC2CC(C)C21 | O=C1CC2CCCNN12 | 201.251 | 48.7112 | -0.1382 | 3 | 2 | 24 | 55.81 |
O=S1(=O)C=CC2(CCC12)C1CCN1 | O=S1(=O)C=CC2(C3CCN3)CCC21 | false | CC1(C)CCC2(C3CCC3)CCC12 | O=S1(=O)C=CC2(C3CCN3)CCC21 | 199.275 | 49.9225 | 0.4392 | 3 | 1 | 26 | 46.17 |
COC1=C(COC1)NS(=O)(=O)NN | COC1=C(NS(=O)(=O)NN)COC1 | false | CCC1CCCC1CC(C)(C)CC | C1=CCOC1 | 209.227 | 44.2326 | -1.8277 | 5 | 3 | 24 | 102.68 |
CCN(C1CC1NC)C1=CN=NS1 | CCN(c1cnns1)C1CC1NC | false | CCC1CC1C(CC)C1CCCC1 | c1nnsc1NC1CC1 | 198.295 | 54.1817 | 0.7247 | 5 | 1 | 27 | 41.05 |
NN1C2CC3C(NC1=S)C3(C2)C#C | C#CC12CC3CC1C2NC(=S)N3N | false | CCC12CC3CC1C2CC(C)C3C | S=C1NC2CC3C(C2)C3N1 | 193.275 | 53.3261 | -0.1694 | 2 | 2 | 24 | 41.29 |
CC=C(C#C)C1=NC(=O)SN1N=C | C#CC(=CC)c1nc(=O)sn1N=C | false | CCC(CC)C1CC(C)CC1CC | O=c1nc[nH]s1 | 193.231 | 53.805 | 0.805 | 5 | 0 | 20 | 47.25 |
O=CC=C1NCC2CNC2S1(=O)=O | O=CC=C1NCC2CNC2S1(=O)=O | true | CCCC1CCC2CCC2C1(C)C | C=C1NCC2CNC2S1(=O)=O | 202.235 | 46.3502 | -1.4098 | 5 | 2 | 23 | 75.27 |
ON1C=C(CN2CC2)S(=O)(=O)C1=N | N=C1N(O)C=C(CN2CC2)S1(=O)=O | false | CC1CC(CC2CC2)C(C)(C)C1C | N=C1NC=C(CN2CC2)S1(=O)=O | 203.223 | 44.795 | -0.80223 | 5 | 2 | 22 | 84.47 |
C=CCCC1=CS(=O)(=O)C2(CC2)C1 | C=CCCC1=CS(=O)(=O)C2(CC2)C1 | true | CCCCC1CC(C)(C)C2(CC2)C1 | O=S1(=O)C=CCC12CC2 | 198.287 | 53.0158 | 2.1876 | 2 | 0 | 27 | 34.14 |
NC(=S)N1C(CC2CN12)C(O)C#N | N#CC(O)C1CC2CN2N1C(N)=S | false | CCC(C)C1CC2CC2C1C(C)C | C1CC2CN2N1 | 198.251 | 49.1432 | -1.21202 | 4 | 2 | 23 | 76.29 |
COC(C)=C(CN)N1C=CSC1=O | COC(C)=C(CN)n1ccsc1=O | false | CCC(C)C(CC)C1CCCC1C | O=c1[nH]ccs1 | 200.263 | 53.5324 | 0.7034 | 5 | 1 | 25 | 57.25 |
CC1=COC2C(C1)NC1=CSC=C21 | CC1=COC2c3cscc3NC2C1 | false | CC1CCC2C(C1)CC1CCCC12 | C1=COC2c3cscc3NC2C1 | 193.271 | 53.9297 | 2.9074 | 3 | 1 | 24 | 21.26 |
NC1(C#C)C2C(NS1(=O)=O)C2C=C | C#CC1(N)C2C(C=C)C2NS1(=O)=O | false | CCC1C2CC(C)(C)C(C)(CC)C12 | O=S1(=O)CC2CC2N1 | 198.247 | 48.7719 | -0.9918 | 3 | 2 | 23 | 72.19 |
CC=C(N(N)C(N)=S)C1=CC=CS1 | CC=C(c1cccs1)N(N)C(N)=S | false | CCC(C1CCCC1)C(C)C(C)C | c1ccsc1 | 213.331 | 60.7818 | 1.5282 | 3 | 2 | 24 | 55.28 |
CCC1=CSC2=C1N1ON=CC1=N2 | CCc1csc2nc3cnon3c12 | false | CCC1CCC2CC3CCCC3C12 | c1cc2c(nc3cnon32)s1 | 193.231 | 50.014 | 2.0994 | 5 | 0 | 20 | 43.33 |
CN1CC(C)(C1)OS(=O)(=O)NN=C | C=NNS(=O)(=O)OC1(C)CN(C)C1 | false | CCCC(C)(C)CC1(C)CC(C)C1 | C1CNC1 | 207.255 | 48.5915 | -0.8429 | 5 | 1 | 26 | 71 |
C=C1OCC2CC(C3CC13)S2(=O)=O | C=C1OCC2CC(C3CC13)S2(=O)=O | true | CC1CCC2CC(C3CC13)C2(C)C | C=C1OCC2CC(C3CC13)S2(=O)=O | 200.259 | 47.8018 | 0.7221 | 3 | 0 | 25 | 43.37 |
CC(NO)=NC1=CSC(O)=C1CO | CC(=Nc1csc(O)c1CO)NO | false | CCC(C)CC1CCC(C)C1CC | c1ccsc1 | 202.235 | 49.5978 | 0.9747 | 5 | 4 | 23 | 85.08 |
C=CC1NC(=CC#N)S(=O)(=O)C1=C | C=CC1NC(=CC#N)S(=O)(=O)C1=C | true | CCCC1CC(CC)C(C)C1(C)C | C=C1CNC(=C)S1(=O)=O | 196.231 | 48.8765 | 0.43768 | 4 | 1 | 21 | 69.96 |
OC1C=NNCC2=CSC(=C2)C#C1 | OC1C#Cc2cc(cs2)CNN=C1 | false | CC1CCCCC2CCC(CC1)C2 | C1#Cc2cc(cs2)CNN=CC1 | 192.243 | 52.5355 | 0.5495 | 4 | 2 | 21 | 44.62 |
CCC1C(N)C2=NSN=C2C1(C)N | CCC1C(N)c2nsnc2C1(C)N | false | CCC1C(C)C2CCCC2C1(C)C | C1Cc2nsnc2C1 | 198.295 | 52.1578 | 0.7516 | 5 | 2 | 27 | 77.82 |
CC1OCC2(C)CN2S(=O)(=O)C=C1 | CC1C=CS(=O)(=O)N2CC2(C)CO1 | false | CC1CCC(C)(C)C2CC2(C)CC1 | O=S1(=O)C=CCOCC2CN21 | 203.263 | 48.5848 | 0.3229 | 3 | 0 | 26 | 46.38 |
CC=CCCS(=O)(=O)NOCC=C | C=CCONS(=O)(=O)CCC=CC | false | CCCCCC(C)(C)CCCCC | 205.279 | 52.5025 | 0.9896 | 3 | 1 | 28 | 55.4 | |
CC=C1OC=NS(=O)(=O)C(=C)C1=C | C=C1C(=C)S(=O)(=O)N=COC1=CC | false | CCC1CCCC(C)(C)C(C)C1C | C=C1OC=NS(=O)(=O)C(=C)C1=C | 199.231 | 50.5338 | 1.3484 | 3 | 0 | 22 | 55.73 |
CN1CCC2OC(=O)C1(C)S2(=O)=O | CN1CCC2OC(=O)C1(C)S2(=O)=O | true | CC1CCC2CC(C)C1(C)C2(C)C | O=C1OC2CCNC1S2(=O)=O | 205.235 | 44.4518 | -0.6642 | 5 | 0 | 24 | 63.68 |
CCC1=CC(C)=C(C)NC(=S)NC1 | CCC1=CC(C)=C(C)NC(=S)NC1 | true | CCC1CCC(C)CC(C)C(C)C1 | S=C1NC=CC=CCN1 | 196.319 | 60.4844 | 2.0944 | 1 | 2 | 29 | 24.06 |
C=C1C=COS(=O)(=O)C11CC=CO1 | C=C1C=COS(=O)(=O)C12CC=CO2 | false | CC1CCCC(C)(C)C12CCCC2 | C=C1C=COS(=O)(=O)C12CC=CO2 | 200.215 | 45.8578 | 1.0466 | 4 | 0 | 21 | 52.6 |
CNC1CCC2=C1SC(=C2)C(O)=O | CNC1CCc2cc(C(=O)O)sc21 | false | CCC1CCC2CC(C(C)C)CC12 | c1cc2c(s1)CCC2 | 197.259 | 51.4 | 1.653 | 3 | 2 | 24 | 49.33 |
CNCC1(O)COC1C1=CN=CS1 | CNCC1(O)COC1c1cncs1 | false | CCCC1(C)CCC1C1CCCC1 | c1ncc(C2CCO2)s1 | 200.263 | 49.6835 | 0.1649 | 5 | 2 | 25 | 54.38 |
CCCC(=O)N1CC=CN(N)C1=S | CCCC(=O)N1CC=CN(N)C1=S | true | CCCC(C)C1CCCC(C)C1C | S=C1NC=CCN1 | 199.279 | 54.3854 | 0.603 | 3 | 1 | 26 | 49.57 |
NS(=O)(=O)C(=C)C(NCC#C)C#C | C#CCNC(C#C)C(=C)S(N)(=O)=O | false | CCCCC(CC)C(C)C(C)(C)C | 198.247 | 51.7039 | -0.9868 | 3 | 2 | 23 | 72.19 | |
OC12C3OCC1(C=C)C3CS2(=O)=O | C=CC12COC3C1CS(=O)(=O)C32O | false | CCC12CCC3C1CC(C)(C)C32C | O=S1(=O)CC2C3COC2C31 | 202.231 | 44.5966 | -0.6956 | 4 | 1 | 23 | 63.6 |
CC1N(C)NC(=S)NC(C#N)=C1N | CC1C(N)=C(C#N)NC(=S)NN1C | false | CCC1CC(C)CC(C)C(C)C1C | S=C1NC=CCNN1 | 197.267 | 52.9208 | -0.60672 | 4 | 3 | 24 | 77.11 |
C=CC1=C2CC(=O)NC2CS1(=O)=O | C=CC1=C2CC(=O)NC2CS1(=O)=O | true | CCC1C2CC(C)CC2CC1(C)C | O=C1CC2=CS(=O)(=O)CC2N1 | 199.231 | 47.5575 | -0.2566 | 3 | 1 | 22 | 63.24 |
CC1N(O)C(=O)CC1=CS(N)(=O)=O | CC1C(=CS(N)(=O)=O)CC(=O)N1O | false | CC1CC(CC(C)(C)C)C(C)C1C | C=C1CNC(=O)C1 | 206.223 | 43.9017 | -0.8312 | 4 | 2 | 23 | 100.7 |
CC(C)=CS(=O)(=O)NC(=O)C(N)=N | CC(C)=CS(=O)(=O)NC(=O)C(=N)N | false | CC(C)CC(C)(C)CC(C)C(C)C | 205.239 | 48.4076 | -0.70793 | 4 | 3 | 24 | 113.11 | |
CC=CC1CN(C1C)C1=NSC=C1 | CC=CC1CN(c2ccsn2)C1C | false | CCCC1CC(C2CCCC2)C1C | c1cc(N2CCC2)ns1 | 194.303 | 57.226 | 2.5439 | 3 | 0 | 27 | 16.13 |
NC1=C2C3C4CN4CC3OC2=NS1 | Nc1snc2c1C1C(CN3CC13)O2 | false | CC1CCC2CC3CC4CC4C3C12 | c1snc2c1C1C(CN3CC13)O2 | 195.247 | 49.0444 | 0.2677 | 5 | 1 | 22 | 51.15 |
CC(C)C1C2NC1S(=O)(=O)C2C=C | C=CC1C2NC(C2C(C)C)S1(=O)=O | false | CCC1C2CC(C2C(C)C)C1(C)C | O=S1(=O)CC2CC1N2 | 201.291 | 51.9445 | 0.5395 | 3 | 1 | 28 | 46.17 |
CC(C=C(O)C#N)=CC1=CSC=C1 | CC(C=C(O)C#N)=Cc1ccsc1 | false | CCC(C)CC(C)CC1CCCC1 | c1ccsc1 | 191.255 | 54.2948 | 3.11688 | 3 | 1 | 22 | 44.02 |
N#CC1=C2C=CC=CCNC2=CS1 | N#Cc1scc2c1C=CC=CCN2 | false | CCC1CCC2CCCCCCC12 | C1=CCNc2cscc2C=C1 | 188.255 | 55.6977 | 2.61468 | 3 | 1 | 21 | 35.82 |
NC1CCC(CN=CNC(N)=S)=C1 | NC(=S)NC=NCC1=CC(N)CC1 | false | CC(C)CCCCC1CCC(C)C1 | C1=CCCC1 | 198.295 | 58.5725 | -0.1046 | 3 | 3 | 27 | 76.43 |
CC(=C)C1CCC1C1=NNC(=O)S1 | C=C(C)C1CCC1c1n[nH]c(=O)s1 | false | CC1CCC(C2CCC2C(C)C)C1 | O=c1[nH]nc(C2CCC2)s1 | 196.275 | 53.0137 | 1.9011 | 3 | 1 | 25 | 45.75 |
CN(C(N)=S)C(=S)N(O)CCC#C | C#CCCN(O)C(=S)N(C)C(N)=S | false | CCCCC(C)C(C)C(C)C(C)C | 217.319 | 59.0889 | 0.1612 | 3 | 2 | 24 | 52.73 | |
N#CC1=CC(CC2=CSC=C2)OC1 | N#CC1=CC(Cc2ccsc2)OC1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(Cc2ccsc2)OC1 | 191.255 | 51.459 | 2.13938 | 3 | 0 | 22 | 33.02 |
NC(=O)C1(NS(=O)(=O)CC1=C)C#C | C#CC1(C(N)=O)NS(=O)(=O)CC1=C | false | CCC1(C(C)C)CC(C)(C)CC1C | C=C1CNS(=O)(=O)C1 | 200.219 | 46.8209 | -1.6671 | 3 | 2 | 21 | 89.26 |
CC=NN1C(=COCS1(=O)=O)C#N | CC=NN1C(C#N)=COCS1(=O)=O | false | CCCC1C(CC)CCCC1(C)C | O=S1(=O)COC=CN1 | 201.207 | 44.5728 | -0.02342 | 5 | 0 | 20 | 82.76 |
CC#CC1N=CN2C1CNNC2=S | CC#CC1N=CN2C(=S)NNCC12 | false | CCCC1CCC2C(C)CCCC12 | S=C1NNCC2CN=CN12 | 194.263 | 55.0934 | -0.5165 | 3 | 2 | 23 | 39.66 |
OS(=O)(=O)C12CC3NC(CC3O1)C2 | O=S(=O)(O)C12CC3CC(O1)C(C2)N3 | false | CC(C)(C)C12CC3CC(C1)C(C3)C2 | C1C2CC3OC1CC3N2 | 205.235 | 43.7153 | -0.5064 | 4 | 2 | 24 | 75.63 |
CC1C=CC(=C)C1(C)N(O)C(N)=S | C=C1C=CC(C)C1(C)N(O)C(N)=S | false | CC(C)C(C)C1(C)C(C)CCC1C | C=C1C=CCC1 | 198.291 | 56.2599 | 1.442 | 2 | 2 | 27 | 49.49 |
O=S1(=O)COC2CC3OC2CCC13 | O=S1(=O)COC2CC3OC2CCC31 | false | CC1(C)CCC2CC3CC2CCC31 | O=S1(=O)COC2CC3OC2CCC31 | 204.247 | 44.9598 | 0.0774 | 4 | 0 | 25 | 52.6 |
C=C1C2(CCCC2)CCOS1(=O)=O | C=C1C2(CCCC2)CCOS1(=O)=O | true | CC1C(C)(C)CCCC12CCCC2 | C=C1C2(CCCC2)CCOS1(=O)=O | 202.275 | 49.5298 | 1.8106 | 3 | 0 | 27 | 43.37 |
CCC(C)(C#N)S(=O)(=O)C(C)(C)O | CCC(C)(C#N)S(=O)(=O)C(C)(C)O | true | CCC(C)(CC)C(C)(C)C(C)(C)C | 205.279 | 49.5266 | 0.82188 | 4 | 1 | 28 | 78.16 | |
CS(=O)(=O)C1CC11CC=CC=NN1 | CS(=O)(=O)C1CC12CC=CC=NN2 | false | CC(C)(C)C1CC12CCCCCC2 | C1=CCC2(CC2)NN=C1 | 200.263 | 51.3645 | 0.0774 | 4 | 1 | 25 | 58.53 |
CC1CN=CN(C)N(C(N)=S)C1=C | C=C1C(C)CN=CN(C)N1C(N)=S | false | CC(C)C1C(C)CCCC(C)C1C | C=C1CCN=CNN1 | 198.295 | 58.0504 | 0.5705 | 3 | 1 | 27 | 44.86 |
CS(=O)(=O)C1C2CC2OC=C1CO | CS(=O)(=O)C1C(CO)=COC2CC21 | false | CCC1CCC2CC2C1C(C)(C)C | C1=COC2CC2C1 | 204.247 | 46.7806 | -0.3055 | 4 | 1 | 25 | 63.6 |
CC1N2C(C)S(=O)(=O)C(C)C12C#C | C#CC12C(C)N1C(C)S(=O)(=O)C2C | false | CCC12C(C)C1C(C)C(C)(C)C2C | O=S1(=O)CC2CN2C1 | 199.275 | 50.7088 | 0.2254 | 3 | 0 | 26 | 37.15 |
CC1CC(N)C2=C(C(N)=NS2)C1=C | C=C1c2c(N)nsc2C(N)CC1C | false | CC1CC(C)C2CCC(C)C2C1C | C=C1CCCc2sncc21 | 195.291 | 56.2698 | 1.7781 | 4 | 2 | 26 | 64.93 |
CN1N2SC(=CC2=NC1=O)N1CC1 | Cn1c(=O)nc2cc(N3CC3)sn21 | false | CC1CC2CC(C3CC3)CC2C1C | O=c1nc2cc(N3CC3)sn2[nH]1 | 196.235 | 50.523 | -0.0855 | 6 | 0 | 21 | 42.31 |
CCCC(O)C(=N)N=C1NSC=N1 | CCCC(O)C(=N)N=c1ncs[nH]1 | false | CCCC(C)C(C)CC1CCCC1 | N=c1ncs[nH]1 | 200.267 | 50.6692 | 0.51017 | 4 | 3 | 25 | 85.12 |
CCC1(C)ON=C(C)C(C)S1(=O)=O | CCC1(C)ON=C(C)C(C)S1(=O)=O | true | CCC1(C)CCC(C)C(C)C1(C)C | O=S1(=O)CC=NOC1 | 205.279 | 51.2718 | 1.322 | 4 | 0 | 28 | 55.73 |
OC1CC1NC1CCCS(=O)(=O)C1 | O=S1(=O)CCCC(NC2CC2O)C1 | false | CC1CC1CC1CCCC(C)(C)C1 | O=S1(=O)CCCC(NC2CC2)C1 | 205.279 | 49.2233 | -0.7136 | 4 | 2 | 28 | 66.4 |
CC(C(=C)CC(O)CO)S(O)(=O)=O | C=C(CC(O)CO)C(C)S(=O)(=O)O | false | CCC(C)CC(C)C(C)C(C)(C)C | 210.251 | 47.8602 | -0.4378 | 4 | 3 | 27 | 94.83 | |
NC1=CC2=C(CC3=C2CNCC3)S1 | Nc1cc2c(s1)CC1=C2CNCC1 | false | CC1CC2CC3CCCCC3C2C1 | c1cc2c(s1)CC1=C2CNCC1 | 192.287 | 56.8421 | 1.6333 | 3 | 2 | 25 | 38.05 |
CC1CC#CCC(=C)C2=CSC1=C2 | C=C1CC#CCC(C)c2cc1cs2 | false | CC1CCCCC(C)C2CCC1C2 | C=C1CC#CCCc2cc1cs2 | 188.295 | 58.778 | 3.662 | 1 | 0 | 25 | 0 |
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