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)C=CC1CC1NNC(N)=S | C=C(C)C=CC1CC1NNC(N)=S | false | CC(C)CCC1CC1CCC(C)C | C1CC1 | 197.307 | 58.9058 | 0.845 | 2 | 3 | 28 | 50.08 |
CC1NNC(=N)C2=C(SC=N2)C=C1 | CC1C=Cc2scnc2C(=N)NN1 | false | CC1CCC(C)C2CCCC2CC1 | N=C1NNCC=Cc2scnc21 | 194.263 | 53.7101 | 0.97797 | 4 | 3 | 23 | 60.8 |
CC1N(C(N)=S)C(=C)C2OCC12C | C=C1C2OCC2(C)C(C)N1C(N)=S | false | CC(C)C1C(C)C2CCC2(C)C1C | C=C1NCC2COC12 | 198.291 | 55.0734 | 0.8529 | 2 | 1 | 27 | 38.49 |
OC1CC2=C(CC3OC13)NC(=N)S2 | N=c1[nH]c2c(s1)CC(O)C1OC1C2 | false | CC1CC2CC(C)C3CC3CC2C1 | N=c1[nH]c2c(s1)CCC1OC1C2 | 198.247 | 46.6002 | -0.21743 | 4 | 3 | 23 | 72.4 |
CCN1SN=C(OC(C)CN)C1=O | CCn1snc(OC(C)CN)c1=O | false | CCC(C)CC1CCC(CC)C1C | O=c1cns[nH]1 | 203.267 | 51.1924 | 0.0507 | 6 | 1 | 26 | 70.14 |
CC1C=CCC2=C(Cl)C(=N)N(C)N12 | CC1C=CCc2c(Cl)c(=N)n(C)n21 | false | CC1CCCC2C(C)C(C)C(C)C12 | N=c1cc2n([nH]1)CC=CC2 | 197.669 | 51.8227 | 1.63277 | 3 | 1 | 25 | 33.71 |
CCON=C1NC=C(S1)C(=N)NC | CCON=c1[nH]cc(C(=N)NC)s1 | false | CCCCC1CCC(C(C)CC)C1 | N=c1[nH]ccs1 | 200.267 | 51.7471 | 0.47317 | 4 | 3 | 25 | 73.26 |
C=C1NS(=O)(=O)CCC2(NC12)C#N | C=C1NS(=O)(=O)CCC2(C#N)NC12 | false | CCC12CCC(C)(C)CC(C)C1C2 | C=C1NS(=O)(=O)CCC2NC12 | 199.235 | 45.9472 | -0.94262 | 4 | 2 | 22 | 91.9 |
CC1=C2OCC(=C)N2C2=CSC=C12 | C=C1COc2c(C)c3cscc3n21 | false | CC1CCC2C(C)C3CCCC3C12 | C=C1COc2cc3cscc3n21 | 191.255 | 55.377 | 2.87432 | 3 | 0 | 22 | 14.16 |
C=CC1=C(C=N)C2=C(N1)SC(=O)S2 | C=Cc1[nH]c2sc(=O)sc2c1C=N | false | CCC1CC2CC(C)CC2C1CC | O=c1sc2cc[nH]c2s1 | 210.283 | 58.2994 | 2.29177 | 4 | 2 | 19 | 56.71 |
CCC1=CC=CC1N1C=CSC1=O | CCC1=CC=CC1n1ccsc1=O | false | CCC1CCCC1C1CCCC1C | O=c1sccn1C1C=CC=C1 | 193.271 | 55.13 | 2.3571 | 3 | 0 | 24 | 22 |
CCS(=O)(=O)C1C2NCC(C)OC12 | CCS(=O)(=O)C1C2NCC(C)OC21 | false | CCC(C)(C)C1C2CCC(C)CC21 | C1COC2CC2N1 | 205.279 | 49.3745 | -0.4512 | 4 | 1 | 28 | 55.4 |
O=C1NN=COC=CC2=NC=C1S2 | O=C1NN=COC=Cc2ncc1s2 | false | CC1CCCCCCC2CCC1C2 | O=C1NN=COC=Cc2ncc1s2 | 195.203 | 48.1912 | 0.8171 | 5 | 1 | 18 | 63.58 |
OC1CC2=NNCC2CCS1(=O)=O | O=S1(=O)CCC2CNN=C2CC1O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)CCC2=NNCC2CC1 | 204.251 | 47.9553 | -0.9112 | 5 | 2 | 25 | 78.76 |
CC1=NC2=C(S1)C(OCOC2)C#C | C#CC1OCOCc2nc(C)sc21 | false | CCC1CCCCC2CC(C)CC12 | c1nc2c(s1)COCOC2 | 195.243 | 49.166 | 1.63012 | 4 | 0 | 22 | 31.35 |
CCC(CS(=O)(=O)N(O)CC)C=C | C=CC(CC)CS(=O)(=O)N(O)CC | false | CCC(CC)CC(C)(C)C(C)CC | 207.295 | 51.9313 | 1.2395 | 3 | 1 | 30 | 57.61 | |
OC1C(=C)C=CS(=O)(=O)CNC1=O | C=C1C=CS(=O)(=O)CNC(=O)C1O | false | CC1CCC(C)(C)CCC(C)C1C | C=C1C=CS(=O)(=O)CNC(=O)C1 | 203.219 | 46.2163 | -1.0807 | 4 | 2 | 22 | 83.47 |
CN(CC1=C(C)C(O)CO1)C(N)=S | CC1=C(CN(C)C(N)=S)OCC1O | false | CC(C)C(C)CC1CCC(C)C1C | C1=COCC1 | 202.279 | 54.0742 | -0.1731 | 3 | 2 | 27 | 58.72 |
CON1C2(CC2(N)CS1(=O)=O)C=C | C=CC12CC1(N)CS(=O)(=O)N2OC | false | CCC1C(C)(C)CC2(C)CC12CC | O=S1(=O)CC2CC2N1 | 204.251 | 47.0982 | -0.7808 | 4 | 1 | 25 | 72.63 |
CS(=O)(=O)N1OCC(N)C1CC#C | C#CCC1C(N)CON1S(C)(=O)=O | false | CCCC1C(C)CCC1C(C)(C)C | C1CNOC1 | 204.251 | 47.8482 | -1.0876 | 4 | 1 | 25 | 72.63 |
CC1CC1(C)C(N)C(N)S(N)(=O)=O | CC1CC1(C)C(N)C(N)S(N)(=O)=O | true | CC(C(C)C1(C)CC1C)C(C)(C)C | C1CC1 | 207.299 | 50.946 | -1.0669 | 4 | 3 | 30 | 112.2 |
NC(CN1OC2CC2NC1=S)C#C | C#CC(N)CN1OC2CC2NC1=S | false | CCC(C)CC1CC2CC2CC1C | S=C1NOC2CC2N1 | 197.263 | 52.5261 | -0.7905 | 3 | 2 | 24 | 50.52 |
ONS(=O)(=O)C1=NOC(C1)C1CN1 | O=S(=O)(NO)C1=NOC(C2CN2)C1 | false | CCC(C)(C)C1CCC(C2CC2)C1 | C1=NOC(C2CN2)C1 | 207.211 | 42.5577 | -1.6308 | 6 | 3 | 22 | 109.93 |
CCCC1=C(OC)SC(=O)N1CC | CCCc1c(OC)sc(=O)n1CC | false | CCCC1C(CC)CC(C)C1CC | O=c1[nH]ccs1 | 201.291 | 54.8 | 1.8908 | 4 | 0 | 28 | 31.23 |
C=CC#CCS(=O)(=O)C(=O)NN=C | C=CC#CCS(=O)(=O)C(=O)NN=C | true | CCCCCC(C)(C)C(C)CCC | 200.219 | 49.8405 | -0.0842 | 4 | 1 | 21 | 75.6 | |
CC(=O)CN1CCC2=C1SNC2=O | CC(=O)CN1CCc2c1s[nH]c2=O | false | CC(C)CC1CCC2C(C)CCC12 | O=c1[nH]sc2c1CCN2 | 198.247 | 51.5377 | 0.3879 | 4 | 1 | 23 | 53.17 |
CN1C2=NCC=NNCC(S2)=C1O | CN1C2=NCC=NNCC(=C1O)S2 | false | CC1C2CCCCCCC(C2)C1C | C1=NNCC2=CNC(=NC1)S2 | 198.251 | 53.8055 | 0.3371 | 6 | 2 | 23 | 60.22 |
OC1=C(Cl)C(=O)ON1C1CC1C#C | C#CC1CC1n1oc(=O)c(Cl)c1O | false | CCC1CC1C1CC(C)C(C)C1C | O=c1ccn(C2CC2)o1 | 199.593 | 45.6198 | 0.9945 | 4 | 1 | 19 | 55.37 |
CNC(=S)NCC=CC1CC=CO1 | CNC(=S)NCC=CC1CC=CO1 | true | CCC(C)CCCCC1CCCC1 | C1=COCC1 | 198.291 | 57.4304 | 0.9391 | 2 | 2 | 27 | 33.29 |
ClC1=CNC(=O)C2=C1NC=C2C=N | N=Cc1c[nH]c2c(Cl)c[nH]c(=O)c12 | false | CCC1CCC2C(C)CCC(C)C12 | O=c1[nH]ccc2[nH]ccc12 | 195.609 | 51.8151 | 1.50727 | 2 | 3 | 19 | 72.5 |
CC(=N)C(C)=CNOS(=O)(=O)CO | CC(=N)C(C)=CNOS(=O)(=O)CO | true | CCC(C)(C)CCCC(C)C(C)C | 208.239 | 47.384 | -0.26933 | 6 | 3 | 25 | 99.48 | |
CCC1=C(Cl)C(=NN=C)N=C(N)O1 | C=NN=c1nc(N)oc(CC)c1Cl | false | CCCC1CC(C)CC(CC)C1C | N=c1ccocn1 | 200.629 | 50.4154 | 0.9889 | 5 | 1 | 22 | 76.77 |
NC(=N)C1=C2CCCC2=CS1(=O)=O | N=C(N)C1=C2CCCC2=CS1(=O)=O | false | CC(C)C1C2CCCC2CC1(C)C | O=S1(=O)C=C2CCCC2=C1 | 198.247 | 49.7939 | 0.67267 | 3 | 2 | 23 | 84.01 |
CN1CC1(C)C(C)(O)S(=O)(=O)NO | CN1CC1(C)C(C)(O)S(=O)(=O)NO | true | CCC(C)(C)C(C)(C)C1(C)CC1C | C1CN1 | 210.255 | 45.5008 | -1.2924 | 5 | 3 | 27 | 89.64 |
CN(CCO)CC1(C)CNS1(=O)=O | CN(CCO)CC1(C)CNS1(=O)=O | true | CCCC(C)CC1(C)CCC1(C)C | O=S1(=O)CCN1 | 208.283 | 49.9103 | -1.3978 | 4 | 2 | 29 | 69.64 |
CC1(CCO)C2NC2C2=CSN=C12 | CC1(CCO)c2nscc2C2NC21 | false | CCCC1(C)C2CCCC2C2CC21 | c1snc2c1C1NC1C2 | 196.275 | 50.8335 | 0.8097 | 4 | 2 | 25 | 55.06 |
CC12C(O)C1S(=O)(=O)C(=O)C=C2N | CC12C(N)=CC(=O)S(=O)(=O)C1C2O | false | CC1CC(C)C2(C)C(C)C2C1(C)C | O=C1C=CC2CC2S1(=O)=O | 203.219 | 44.099 | -1.4666 | 5 | 2 | 22 | 97.46 |
CC(=CNC(N)=S)C(=O)C=CCO | CC(=CNC(N)=S)C(=O)C=CCO | true | CCCCC(C)C(C)CCC(C)C | 200.263 | 54.9109 | -0.159 | 3 | 3 | 25 | 75.35 | |
CCN1C(=S)N2CC2C(C)(N)C1=C | C=C1N(CC)C(=S)N2CC2C1(C)N | false | CCC1C(C)C2CC2C(C)(C)C1C | C=C1CC2CN2C(=S)N1 | 197.307 | 57.2044 | 0.5221 | 2 | 1 | 28 | 32.27 |
CNS(=O)(=O)C(N)C(=C)N(O)C=O | C=C(C(N)S(=O)(=O)NC)N(O)C=O | false | CCC(C)C(C)C(C)C(C)(C)CC | 209.227 | 44.7844 | -1.8183 | 5 | 3 | 24 | 112.73 | |
CC(O)C1=C(SN=C1NC=N)C#N | CC(O)c1c(NC=N)nsc1C#N | false | CCCC1CCC(CC)C1C(C)C | c1cnsc1 | 196.235 | 49.8692 | 1.08705 | 5 | 3 | 21 | 92.79 |
NN1SC2=C(C1=N)C(CN2)=CCO | N=c1c2c(sn1N)NCC2=CCO | false | CCCC1CCC2CC(C)C(C)C12 | C=C1CNc2s[nH]c(=N)c21 | 198.251 | 51.8666 | -0.45593 | 6 | 4 | 23 | 87.06 |
NC1CN2CC3=C(C12)C(=CS3)C#C | C#Cc1csc2c1C1C(N)CN1C2 | false | CCC1CCC2CC3CC(C)C3C12 | c1cc2c(s1)CN1CCC21 | 190.271 | 53.3804 | 0.927 | 3 | 1 | 23 | 29.26 |
COC(=NN)C1(C)NC(=S)NC1=C | C=C1NC(=S)NC1(C)C(=NN)OC | false | CCC(CC)C1(C)CC(C)CC1C | C=C1CNC(=S)N1 | 200.267 | 55.0458 | -0.3449 | 4 | 3 | 25 | 71.67 |
CCCOC(OC)C1=C(C)N=NS1 | CCCOC(OC)c1snnc1C | false | CCCCC(CC)C1CCCC1C | c1csnn1 | 202.279 | 50.639 | 1.91812 | 5 | 0 | 27 | 44.24 |
CC1C2CC(=C)C1NC1=C2SC=N1 | C=C1CC2c3scnc3NC1C2C | false | CC1CC2C(C)C1CC1CCCC12 | C=C1CC2CC1Nc1ncsc12 | 192.287 | 55.1867 | 2.6168 | 3 | 1 | 25 | 24.92 |
CCCNC(=S)NNC1CC1C=C | C=CC1CC1NNC(=S)NCCC | false | CCCCC(C)CCC1CC1CC | C1CC1 | 199.323 | 59.2551 | 0.9396 | 2 | 3 | 30 | 36.09 |
CC1CS(=O)(=O)C1(C)OCCC#C | C#CCCOC1(C)C(C)CS1(=O)=O | false | CCCCCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 202.275 | 50.7578 | 0.807 | 3 | 0 | 27 | 43.37 |
C=CC1CC23CNC(=S)N2NC1C3 | C=CC1CC23CNC(=S)N2NC1C3 | true | CCC1CC23CCC(C)C2CC1C3 | S=C1NCC23CCC(C2)NN13 | 195.291 | 55.0154 | 0.3981 | 2 | 2 | 26 | 27.3 |
CC1=NSC2=C1C1C(O)C1C2(C)N | Cc1nsc2c1C1C(O)C1C2(C)N | false | CC1CCC2C1C1C(C)C1C2(C)C | c1nsc2c1C1CC1C2 | 196.275 | 50.6282 | 0.71332 | 4 | 2 | 25 | 59.14 |
O=CC1=CSC2=NN=CC=CON12 | O=Cc1csc2nncccon12 | false | CCC1CCC2CCCCCCC12 | c1cnnc2sccn2oc1 | 195.203 | 46.1455 | 1.3207 | 6 | 0 | 18 | 60.4 |
NC1=C(SC=C1)C1CC=CC2OC12 | Nc1ccsc1C1CC=CC2OC21 | false | CC1CCCC1C1CCCC2CC21 | C1=CC2OC2C(c2cccs2)C1 | 193.271 | 53.8904 | 2.1412 | 3 | 1 | 24 | 38.55 |
O=CC1(OC2=CSC=C12)C=CC#N | N#CC=CC1(C=O)Oc2cscc21 | false | CCCCC1(CC)CC2CCCC21 | c1scc2c1CO2 | 191.211 | 47.442 | 1.61448 | 4 | 0 | 18 | 50.09 |
O=C(NC1=NCC2=C1C=CS2)C#N | N#CC(=O)NC1=NCc2sccc21 | false | CCC(C)CC1CCC2CCCC21 | C1=NCc2sccc21 | 191.215 | 48.3157 | 0.64808 | 4 | 1 | 18 | 65.25 |
CC(=NN=CNO)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)=NN=CNO | false | CCCCCC(C)C(C)(C)CCC | 207.211 | 46.725 | -0.1832 | 6 | 2 | 22 | 100.35 | |
CCCNCC(C)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(C)CNCCC | false | CCCCCC(C)CC(C)(C)CC | 205.323 | 56.3085 | 1.1804 | 3 | 1 | 32 | 46.17 | |
COC1C2(CNS1(=O)=O)C(N)C2O | COC1C2(CNS1(=O)=O)C(N)C2O | true | CCC1C(C)(C)CCC12C(C)C2C | O=S1(=O)CC2(CC2)CN1 | 208.239 | 44.1347 | -2.4199 | 5 | 3 | 25 | 101.65 |
CS(=O)(=O)C#CCC(=O)CCC#N | CS(=O)(=O)C#CCC(=O)CCC#N | true | CCCCC(C)CCCC(C)(C)C | 199.231 | 47.0908 | 0.25488 | 4 | 0 | 22 | 75 | |
C=C1C(=O)NNC(=S)N2CC2C1=O | C=C1C(=O)NNC(=S)N2CC2C1=O | true | CC1CCC(C)C2CC2C(C)C1C | C=C1C(=O)NNC(=S)N2CC2C1=O | 197.219 | 48.5174 | -1.2848 | 3 | 2 | 20 | 61.21 |
CC(C)N1CCC(NN=C)S1(=O)=O | C=NNC1CCN(C(C)C)S1(=O)=O | false | CCCC1CCC(C(C)C)C1(C)C | O=S1(=O)CCCN1 | 205.283 | 51.8515 | -0.0384 | 4 | 1 | 28 | 61.77 |
CCN1CC1C1=C(N)C(=O)SN1N | CCN1CC1c1c(N)c(=O)sn1N | false | CCC1CC1C1C(C)CC(C)C1C | O=c1cc(C2CN2)[nH]s1 | 200.267 | 53.1298 | -0.4176 | 6 | 2 | 25 | 77.05 |
NC(C=NO)C(=C)C1=CSC=C1Cl | C=C(c1cscc1Cl)C(N)C=NO | false | CCCC(C)C(C)C1CCCC1C | c1ccsc1 | 216.693 | 56.6169 | 2.202 | 4 | 2 | 22 | 58.61 |
CC1OC2C(=C)C=CC2(O)S1(=O)=O | C=C1C=CC2(O)C1OC(C)S2(=O)=O | false | CC1CCC2(C)C1CC(C)C2(C)C | C=C1C=CC2C1OCS2(=O)=O | 202.231 | 46.4846 | -0.0394 | 4 | 1 | 23 | 63.6 |
CC1=CSC=C1NC1=COC(N)=C1 | Cc1cscc1Nc1coc(N)c1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(Nc2ccsc2)co1 | 194.259 | 55.4591 | 2.97532 | 4 | 2 | 23 | 51.19 |
NNS(=O)(=O)C1=C(OC(O)=C1)C=C | C=Cc1oc(O)cc1S(=O)(=O)NN | false | CCC1CC(C)CC1C(C)(C)CC | c1ccoc1 | 204.207 | 44.9727 | -0.2198 | 5 | 3 | 21 | 105.56 |
NNS(=O)(=O)C1=CNC2=C1C=CN2 | NNS(=O)(=O)c1c[nH]c2[nH]ccc12 | false | CCC(C)(C)C1CCC2CCCC21 | c1cc2cc[nH]c2[nH]1 | 200.223 | 47.1583 | -0.352 | 3 | 4 | 21 | 103.77 |
ClC1=COC2=C1C=NN=CN2C=N | N=CN1C=NN=Cc2c(Cl)coc21 | false | CCC1CCCCC2C(C)CCC12 | C1=NN=Cc2ccoc2N1 | 196.597 | 51.0667 | 1.72227 | 4 | 1 | 18 | 64.95 |
CCC1=C(Cl)C(CN)=C(O1)C1CN1 | CCc1oc(C2CN2)c(CN)c1Cl | false | CCC1CC(C2CC2)C(CC)C1C | c1coc(C2CN2)c1 | 200.669 | 51.7311 | 1.5984 | 3 | 2 | 26 | 61.1 |
CC=CC1(CO)CN(N)C(=S)NN1 | CC=CC1(CO)CN(N)C(=S)NN1 | true | CCCC1(CC)CCC(C)C(C)C1 | S=C1NCCNN1 | 202.283 | 54.3936 | -1.138 | 4 | 4 | 27 | 73.55 |
C1CN2CC3=CSC=C3OCCC12 | c1scc2c1CN1CCC1CCO2 | false | C1CC2CCCC2CC2CCC2C1 | c1scc2c1CN1CCC1CCO2 | 195.287 | 53.246 | 2.1049 | 3 | 0 | 26 | 12.47 |
CC(C)(CC(=O)CS(C)(=O)=O)C=C | C=CC(C)(C)CC(=O)CS(C)(=O)=O | false | CCC(C)(C)CC(C)CC(C)(C)C | 204.291 | 53.3128 | 1.2024 | 3 | 0 | 29 | 51.21 | |
NC1=CC=C(OCC(=C)C2CC2)S1 | C=C(COc1ccc(N)s1)C1CC1 | false | CC1CCC(CCC(C)C2CC2)C1 | C=C(COc1cccs1)C1CC1 | 195.287 | 56.0904 | 2.6753 | 3 | 1 | 26 | 35.25 |
OCC=CC1C2CC2NCS1(=O)=O | O=S1(=O)CNC2CC2C1C=CCO | false | CCCCC1C2CC2CCC1(C)C | O=S1(=O)CNC2CC2C1 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
OC1CCCNN=C1C1=NN=CS1 | OC1CCCNN=C1c1nncs1 | false | CC1CCCCCC1C1CCCC1 | c1nnc(C2=NNCCCC2)s1 | 198.251 | 49.6895 | -0.0135 | 6 | 2 | 23 | 70.4 |
CCC1=NN=C(OCCCCN)S1 | CCc1nnc(OCCCCN)s1 | false | CCCCCCC1CCC(CC)C1 | c1nncs1 | 201.295 | 53.0704 | 1.2182 | 5 | 1 | 28 | 61.03 |
CCC(O)C=COC1=C(Cl)C=NN1 | CCC(O)C=COc1[nH]ncc1Cl | false | CCC(C)CCCC1CCCC1C | c1cn[nH]c1 | 202.641 | 49.6635 | 1.7265 | 3 | 2 | 24 | 58.14 |
CC1(CCNC1)C1=C(N)OC=C1Cl | CC1(c2c(Cl)coc2N)CCNC1 | false | CC1CCC(C)C1C1(C)CCCC1 | c1cc(C2CCNC2)co1 | 200.669 | 52.9691 | 1.7662 | 3 | 2 | 26 | 51.19 |
NC1(CO)COC11CCNS1(=O)=O | NC1(CO)COC12CCNS2(=O)=O | false | CCC1(C)CCC12CCCC2(C)C | O=S1(=O)NCCC12CCO2 | 208.239 | 44.2267 | -2.2742 | 5 | 3 | 25 | 101.65 |
CCNCC1=CCC2CN2S1(=O)=O | CCNCC1=CCC2CN2S1(=O)=O | true | CCCCC1CCC2CC2C1(C)C | O=S1(=O)C=CCC2CN21 | 202.279 | 50.6575 | -0.1025 | 3 | 1 | 27 | 49.18 |
CN1C2CCNS(=O)(=O)CC12C=O | CN1C2CCNS(=O)(=O)CC21C=O | false | CCC12CC(C)(C)CCCC1C2C | O=S1(=O)CC2NC2CCN1 | 204.251 | 46.7525 | -1.4388 | 4 | 1 | 25 | 66.25 |
COCC1=C(C)SC(CC=CC)=N1 | CC=CCc1nc(COC)c(C)s1 | false | CCCCC1CC(C)C(CCC)C1 | c1cscn1 | 197.303 | 56.082 | 2.71652 | 3 | 0 | 28 | 22.12 |
CCC1=C(CO)OC=CS(=O)(=O)C1 | CCC1=C(CO)OC=CS(=O)(=O)C1 | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)C=COC=CC1 | 204.247 | 48.4146 | 0.559 | 4 | 1 | 25 | 63.6 |
CCCC(C)NCS(=O)(=O)C(N)=O | CCCC(C)NCS(=O)(=O)C(N)=O | true | CCCC(C)CCC(C)(C)C(C)C | 208.283 | 50.8759 | 0.2156 | 4 | 2 | 29 | 89.26 | |
COC12OCC3NC(CC13)S2(=O)=O | COC12OCC3NC(CC31)S2(=O)=O | false | CCC12CCC3CC(CC31)C2(C)C | O=S1(=O)C2CC3C(COC31)N2 | 205.235 | 43.4305 | -0.9506 | 5 | 1 | 24 | 64.63 |
CC1=NN(C(=S)NCC=O)C(N)=C1 | Cc1cc(N)n(C(=S)NCC=O)n1 | false | CCCCC(C)C1CC(C)CC1C | c1cn[nH]c1 | 198.251 | 53.4391 | -0.30478 | 5 | 2 | 23 | 72.94 |
CC(=O)N1CC1C1CN(N)S1(=O)=O | CC(=O)N1CC1C1CN(N)S1(=O)=O | true | CC(C)C1CC1C1CC(C)C1(C)C | O=S1(=O)NCC1C1CN1 | 205.239 | 44.7762 | -1.8952 | 4 | 1 | 24 | 83.48 |
CC1(CCCCC1)C1COS1(=O)=O | CC1(C2COS2(=O)=O)CCCCC1 | false | CC1(C)CCC1C1(C)CCCCC1 | O=S1(=O)OCC1C1CCCCC1 | 204.291 | 49.8518 | 1.6854 | 3 | 0 | 29 | 43.37 |
CNN=CC1=C(SN=C1C#C)C#C | C#Cc1nsc(C#C)c1C=NNC | false | CCCCC1C(CC)CCC1CC | c1cnsc1 | 189.243 | 54.6377 | 0.659 | 4 | 1 | 20 | 37.28 |
NN1SC=C2C3C=CC(O)C3N=C12 | NN1SC=C2C1=NC1C(O)C=CC21 | false | CC1CCC2C1CC1C(C)CCC12 | C1=CC2C3=CSNC3=NC2C1 | 195.247 | 51.5602 | 0.0354 | 5 | 2 | 22 | 61.85 |
O=C1CS(=O)(=O)C2CCC2NN=C1 | O=C1C=NNC2CCC2S(=O)(=O)C1 | false | CC1CCCC2CCC2C(C)(C)C1 | O=C1C=NNC2CCC2S(=O)(=O)C1 | 202.235 | 47.2315 | -0.9097 | 5 | 1 | 23 | 75.6 |
CC1NC2C(N)C2C1C1=CN=CS1 | CC1NC2C(N)C2C1c1cncs1 | false | CC1CC2C(C)C2C1C1CCCC1 | c1ncc(C2CNC3CC32)s1 | 195.291 | 52.7061 | 0.5441 | 4 | 2 | 26 | 50.94 |
COS(=O)(=O)C(C)=C(N)CC(C)O | COS(=O)(=O)C(C)=C(N)CC(C)O | true | CCC(C)(C)C(C)C(C)CC(C)C | 209.267 | 49.114 | -0.0763 | 5 | 2 | 28 | 89.62 | |
NCCC1N2C1(CN)COS2(=O)=O | NCCC1N2C1(CN)COS2(=O)=O | true | CCCC1C2C(C)(C)CCC12CC | O=S1(=O)OCC2CN21 | 207.255 | 45.9556 | -2.0081 | 5 | 2 | 26 | 98.42 |
O=CC1=CC2=COC=CN2C(=S)N1 | O=CC1=CC2=COC=CN2C(=S)N1 | true | CCC1CC(C)C2CCCCC2C1 | S=C1NC=CC2=COC=CN12 | 194.215 | 50.0277 | 0.6021 | 3 | 1 | 19 | 41.57 |
COS(=O)(=O)N1CC1CCC=NO | COS(=O)(=O)N1CC1CCC=NO | true | CCCCCC1CC1C(C)(C)CC | C1CN1 | 208.239 | 45.9353 | -0.198 | 5 | 1 | 25 | 78.97 |
CC1=C2NC(=O)S(=O)(=O)C2C(=C)O1 | C=C1OC(C)=C2NC(=O)S(=O)(=O)C12 | false | CC1CC(C)C2C1CC(C)C2(C)C | C=C1OC=C2NC(=O)S(=O)(=O)C12 | 201.203 | 44.1645 | 0.2684 | 4 | 1 | 20 | 72.47 |
CC(=O)C1=CC(Cl)=CN1C(=O)C=O | CC(=O)c1cc(Cl)cn1C(=O)C=O | false | CCC(C)C1CC(C)CC1C(C)C | c1cc[nH]c1 | 199.593 | 46.137 | 1.1832 | 4 | 0 | 19 | 56.14 |
CS(=O)(=O)C=C1NN=CCC2CC12 | CS(=O)(=O)C=C1NN=CCC2CC12 | true | CC(C)(C)CC1CCCCC2CC21 | C=C1NN=CCC2CC12 | 200.263 | 50.7685 | 0.4876 | 4 | 1 | 25 | 58.53 |
CN(C(C)=NO)C(=N)S(=O)(=O)C=C | C=CS(=O)(=O)C(=N)N(C)C(C)=NO | false | CCC(C)C(C)C(C)C(C)(C)CC | 205.239 | 49.502 | 0.21887 | 5 | 2 | 24 | 93.82 | |
CC=C1CNCC(C)C1S(N)(=O)=O | CC=C1CNCC(C)C1S(N)(=O)=O | true | CCC1CCCC(C)C1C(C)(C)C | C=C1CCCNC1 | 204.295 | 52.6859 | -0.1709 | 3 | 2 | 29 | 72.19 |
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