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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)NOC2CC22CC=CC=C12 | O=S1(=O)NOC2CC23CC=CC=C31 | false | CC1(C)CCC2CC23CCCCC13 | O=S1(=O)NOC2CC23CC=CC=C31 | 199.231 | 45.8185 | 0.4535 | 3 | 1 | 22 | 55.4 |
CC#CCOC1=NC2=C(S1)N=NS2 | CC#CCOc1nc2snnc2s1 | false | CCCCCC1CC2CCCC2C1 | c1nc2snnc2s1 | 211.271 | 52.032 | 1.5499 | 6 | 0 | 18 | 47.9 |
C=C1CC(=O)C=C1S(=O)(=O)C1CO1 | C=C1CC(=O)C=C1S(=O)(=O)C1CO1 | true | CC1CC(C)C(C(C)(C)C2CC2)C1 | C=C1CC(=O)C=C1S(=O)(=O)C1CO1 | 200.215 | 45.5068 | 0.1704 | 4 | 0 | 21 | 63.74 |
CC(O)C1=C(NSC1=N)C(C)=NN | CC(=NN)c1[nH]sc(=N)c1C(C)O | false | CCC(C)C1CCC(C)C1C(C)C | N=c1cc[nH]s1 | 200.267 | 51.5566 | 0.29167 | 5 | 4 | 25 | 98.25 |
CC=CS(=O)(=O)C#CC1=CCOC1 | CC=CS(=O)(=O)C#CC1=CCOC1 | true | CCCC(C)(C)CCC1CCCC1 | C1=CCOC1 | 198.243 | 50.4118 | 0.8523 | 3 | 0 | 23 | 43.37 |
CN(C(N)=S)C(=N)OC(C=C)C#N | C=CC(C#N)OC(=N)N(C)C(N)=S | false | CCC(CC)CC(C)C(C)C(C)C | 198.251 | 52.9581 | 0.19135 | 4 | 2 | 23 | 86.13 | |
CC1OC2(CC3CN3C2C)S1(=O)=O | CC1N2CC2CC12OC(C)S2(=O)=O | false | CC1CC2(CC3CC3C2C)C1(C)C | O=S1(=O)COC12CC1CN1C2 | 203.263 | 46.7708 | -0.0499 | 4 | 0 | 26 | 46.38 |
CC1=C(SC=N1)C(O)CC1COC1 | Cc1ncsc1C(O)CC1COC1 | false | CC1CCCC1C(C)CC1CCC1 | c1ncc(CCC2COC2)s1 | 199.275 | 50.7368 | 1.52142 | 4 | 1 | 26 | 42.35 |
CN(C1CC1O)N(CCO)C(N)=S | CN(C1CC1O)N(CCO)C(N)=S | true | CCCC(C(C)C)C(C)C1CC1C | C1CC1 | 205.283 | 52.752 | -1.4957 | 4 | 3 | 28 | 72.96 |
N=C1SC=C2CN(CCON12)C=O | N=c1scc2n1OCCN(C=O)C2 | false | CCC1CCCC2C(C)CCC2C1 | N=c1scc2n1OCCNC2 | 199.235 | 46.0847 | -0.57033 | 5 | 1 | 22 | 58.32 |
O=C1C=NNC1(C#C)C1=CN=NS1 | C#CC1(c2cnns2)NN=CC1=O | false | CCC1(C2CCCC2)CCCC1C | O=C1C=NNC1c1cnns1 | 192.203 | 47.0547 | -0.4753 | 6 | 1 | 17 | 67.24 |
OC1CC2CC1C=C(C2)S(O)(=O)=O | O=S(=O)(O)C1=CC2CC(C1)CC2O | false | CC1CC2CC1CC(C(C)(C)C)C2 | C1=CC2CCC(C1)C2 | 204.247 | 46.4694 | 0.5489 | 3 | 2 | 25 | 74.6 |
OC1C2CC1(CC1=NSN=N1)CC2 | OC1C2CCC1(Cc1nnsn1)C2 | false | CC1C2CCC1(CC1CCCC1)C2 | C1CC2(Cc3nnsn3)CC1C2 | 197.263 | 47.1888 | 0.6366 | 5 | 1 | 24 | 58.9 |
CC1COS(=O)(=O)C#CC(C)=NO1 | CC1=NOC(C)COS(=O)(=O)C#C1 | false | CC1CCC(C)CCC(C)(C)CC1 | O=S1(=O)C#CC=NOCCO1 | 203.219 | 46.3038 | 0.0883 | 5 | 0 | 22 | 64.96 |
NC1CC(CC2NC12)OS(N)(=O)=O | NC1CC(OS(N)(=O)=O)CC2NC12 | false | CC1CC(CC(C)(C)C)CC2CC12 | C1CCC2NC2C1 | 207.255 | 45.9013 | -1.9634 | 5 | 3 | 26 | 117.35 |
NC1=CSN(NC2CC2CO)C1=N | N=c1c(N)csn1NC1CC1CO | false | CCC1CC1CC1CCC(C)C1C | N=c1ccsn1NC1CC1 | 200.267 | 50.9176 | -0.46443 | 6 | 4 | 25 | 87.06 |
CC(N)=CC1=C(NO)C=C(CN)S1 | CC(N)=Cc1sc(CN)cc1NO | false | CCC1CC(CC)C(CC(C)C)C1 | c1ccsc1 | 199.279 | 55.458 | 1.3274 | 5 | 4 | 26 | 84.3 |
C1OC2=NSN=C2NCC#CC=C1 | C1#CCNc2nsnc2OCC=C1 | false | C1CCCCC2CCCC2CCC1 | C1#CCNc2nsnc2OCC=C1 | 193.231 | 50.8097 | 0.902 | 5 | 1 | 20 | 47.04 |
C=C1C2NC2CNC1C1=CSN=C1 | C=C1C(c2cnsc2)NCC2NC12 | false | CC1C(C2CCCC2)CCC2CC21 | C=C1C(c2cnsc2)NCC2NC12 | 193.275 | 52.7094 | 0.684 | 4 | 2 | 24 | 46.86 |
CC(=N)N1SC(OC2CC2)=NC1=N | CC(=N)n1sc(OC2CC2)nc1=N | false | CC(C)C1CC(CC2CC2)CC1C | N=c1nc(OC2CC2)s[nH]1 | 198.251 | 48.4074 | 0.81054 | 6 | 2 | 23 | 74.75 |
C=CC(CNN=C)=CC1=NSN=C1 | C=CC(=Cc1cnsn1)CNN=C | false | CCCCC(CC)CC1CCCC1 | c1cnsn1 | 194.263 | 55.6347 | 1.3127 | 5 | 1 | 23 | 50.17 |
COC1OCC(CC2=CSN=C2)=C1 | COC1C=C(Cc2cnsc2)CO1 | false | CCC1CCC(CC2CCCC2)C1 | C1=C(Cc2cnsc2)COC1 | 197.259 | 50.65 | 1.6147 | 4 | 0 | 24 | 31.35 |
CC(C1CC(N)C1(C)N)S(N)(=O)=O | CC(C1CC(N)C1(C)N)S(N)(=O)=O | true | CC(C1CC(C)C1(C)C)C(C)(C)C | C1CCC1 | 207.299 | 51.244 | -1.272 | 4 | 3 | 30 | 112.2 |
CC(CNCC(O)C=C)NC(N)=S | C=CC(O)CNCC(C)NC(N)=S | false | CCC(C)CCCC(C)CC(C)C | 203.311 | 58.4566 | -0.6554 | 3 | 4 | 30 | 70.31 | |
CC1C2CC1(C(O)C=O)S(=O)(=O)O2 | CC1C2CC1(C(O)C=O)S(=O)(=O)O2 | true | CCC(C)C12CC(CC1(C)C)C2C | O=S1(=O)OC2CC1C2 | 206.219 | 42.3756 | -0.9466 | 5 | 1 | 23 | 80.67 |
COC(C=C)C#CC1=NSNC1=O | C=CC(C#Cc1ns[nH]c1=O)OC | false | CCC(CC)CCC1CCCC1C | O=c1cns[nH]1 | 196.231 | 50.6067 | 0.3839 | 4 | 1 | 21 | 54.98 |
CN(C)C1=CN=C(OCC2CO2)S1 | CN(C)c1cnc(OCC2CO2)s1 | false | CC(C)C1CCC(CCC2CC2)C1 | c1csc(OCC2CO2)n1 | 200.263 | 51.676 | 0.9867 | 5 | 0 | 25 | 37.89 |
ON=CNC(=N)C1=CSC=C1C=C | C=Cc1cscc1C(=N)NC=NO | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 195.247 | 54.6529 | 1.72357 | 4 | 3 | 22 | 68.47 |
CC1NC(C)(C)C(=C)COS1(=O)=O | C=C1COS(=O)(=O)C(C)NC1(C)C | false | CC1CC(C)(C)C(C)CCC1(C)C | C=C1CNCS(=O)(=O)OC1 | 205.279 | 50.6885 | 0.6168 | 4 | 1 | 28 | 55.4 |
CC1=CC2=C(CC=C1C#N)SN=N2 | CC1=Cc2nnsc2CC=C1C#N | false | CCC1CCC2CCCC2CC1C | C1=CCc2snnc2C=C1 | 189.243 | 50.96 | 1.94748 | 4 | 0 | 20 | 49.57 |
CCCC1CC2COC2S(=O)(=O)O1 | CCCC1CC2COC2S(=O)(=O)O1 | true | CCCC1CC2CCC2C(C)(C)C1 | O=S1(=O)OCCC2COC21 | 206.263 | 46.5478 | 0.8777 | 4 | 0 | 27 | 52.6 |
CC(=C)OC1CON2N=CC(Cl)=C12 | C=C(C)OC1COn2ncc(Cl)c21 | false | CC(C)CC1CCC2CCC(C)C21 | c1cc2n(n1)OCC2 | 200.625 | 47.324 | 1.57 | 4 | 0 | 22 | 36.28 |
NN1C(CC#C)C2OCC2NC1=S | C#CCC1C2OCC2NC(=S)N1N | false | CCCC1C(C)C(C)CC2CCC21 | S=C1NCC2OCC2N1 | 197.263 | 52.5261 | -0.7905 | 3 | 2 | 24 | 50.52 |
CC=CCCNN(C)S(=O)(=O)C#N | CC=CCCNN(C)S(=O)(=O)C#N | true | CCCCCCC(C)C(C)(C)CC | 203.267 | 49.7295 | 0.19988 | 4 | 1 | 26 | 73.2 | |
CN1N=C(CN(C=O)C1=S)C(C)=C | C=C(C)C1=NN(C)C(=S)N(C=O)C1 | false | CCC1CC(C(C)C)CC(C)C1C | S=C1NCC=NN1 | 197.263 | 55.38 | 0.6072 | 3 | 0 | 24 | 35.91 |
CC1(CS(=O)(=O)CC1=C)C1CCO1 | C=C1CS(=O)(=O)CC1(C)C1CCO1 | false | CC1CC(C)(C)CC1(C)C1CCC1 | C=C1CS(=O)(=O)CC1C1CCO1 | 202.275 | 50.2578 | 0.7662 | 3 | 0 | 27 | 43.37 |
CC(C)COC1=C(CN)SC(=O)O1 | CC(C)COc1oc(=O)sc1CN | false | CCC1CC(C)CC1CCC(C)C | O=c1occs1 | 203.263 | 51.0794 | 1.1948 | 5 | 1 | 26 | 65.46 |
CCN(OC1CC=NO1)C(=S)NC | CCN(OC1CC=NO1)C(=S)NC | true | CCC(C)C(CC)CC1CCCC1 | C1=NOCC1 | 203.267 | 53.1047 | 0.4764 | 4 | 1 | 26 | 46.09 |
CC=CC(C(=C)CN)C1=CSN=C1 | C=C(CN)C(C=CC)c1cnsc1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 194.303 | 57.8634 | 2.3177 | 3 | 1 | 27 | 38.91 |
NCC(O)C1=CN2C(=N)SNC2=C1 | N=c1s[nH]c2cc(C(O)CN)cn12 | false | CCC(C)C1CC2CCC(C)C2C1 | N=c1s[nH]c2cccn12 | 198.251 | 49.4936 | -0.19953 | 5 | 4 | 23 | 90.3 |
CN1CC(=NO)S(=O)(=O)C(C=O)=C1 | CN1C=C(C=O)S(=O)(=O)C(=NO)C1 | false | CCC1CC(C)CC(CC)C1(C)C | N=C1CNC=CS1(=O)=O | 204.207 | 44.9183 | -0.8254 | 6 | 1 | 21 | 87.04 |
O=C1OCC=CC2=NC(=CS2)C=C1 | O=C1C=Cc2csc(n2)C=CCO1 | false | CC1CCCCC2CCC(CC1)C2 | O=C1C=Cc2csc(n2)C=CCO1 | 193.227 | 51.141 | 1.7263 | 4 | 0 | 20 | 39.19 |
NC1C(CCO)CN2C(=N)SC=C12 | N=c1scc2n1CC(CCO)C2N | false | CCCC1CC2C(C)CCC2C1C | N=c1scc2n1CCC2 | 199.279 | 50.2849 | 0.04107 | 5 | 3 | 26 | 75.03 |
NN=C(NC=NC1=CSC=C1)C=C | C=CC(=NN)NC=Nc1ccsc1 | false | CCC(CC)CCCC1CCCC1 | c1ccsc1 | 194.263 | 57.4261 | 1.4557 | 4 | 2 | 23 | 62.77 |
CC1ON=C(C#N)N(N=C)S1(=O)=O | C=NN1C(C#N)=NOC(C)S1(=O)=O | false | CCC1CCC(C)C(C)(C)C1CC | O=S1(=O)CON=CN1 | 202.195 | 43.9028 | -0.55292 | 6 | 0 | 19 | 95.12 |
OC1CC1NCC1=C(O)NC(=N)S1 | N=c1[nH]c(O)c(CNC2CC2O)s1 | false | CC1CC(C)C(CCC2CC2C)C1 | N=c1[nH]cc(CNC2CC2)s1 | 201.251 | 47.4407 | -0.51593 | 5 | 5 | 24 | 92.13 |
COC1CC(C)C(O)(CO)S1(=O)=O | COC1CC(C)C(O)(CO)S1(=O)=O | true | CCC1CC(C)C(C)(CC)C1(C)C | O=S1(=O)CCCC1 | 210.251 | 45.5334 | -0.9056 | 5 | 2 | 27 | 83.83 |
O=S1(=O)OC2CC1C1COC21C#N | N#CC12OCC1C1CC2OS1(=O)=O | false | CCC12CCC1C1CC2CC1(C)C | O=S1(=O)OC2CC1C1COC21 | 201.203 | 39.9838 | -0.60392 | 5 | 0 | 20 | 76.39 |
CC12OCC(NN=CC1O)S2(=O)=O | CC12OCC(NN=CC1O)S2(=O)=O | true | CC1CCCC2CCC1(C)C2(C)C | O=S1(=O)C2COC1CC=NN2 | 206.223 | 44.6993 | -1.5764 | 6 | 2 | 23 | 87.99 |
CN1C2CC3(CC3)OC2ONC1=S | CN1C(=S)NOC2OC3(CC3)CC21 | false | CC1CCC2CC3(CC3)CC2C1C | S=C1NOC2OC3(CC3)CC2N1 | 200.263 | 49.8247 | 0.3855 | 3 | 1 | 25 | 33.73 |
C=CC1CCC2=C1C1=C(S2)C=NO1 | C=CC1CCc2sc3cnoc3c21 | false | CCC1CCC2CC3CCCC3C12 | c1noc2c3c(sc12)CCC3 | 191.255 | 53.145 | 3.1051 | 3 | 0 | 22 | 26.03 |
CN=C1SNC2=NC3(CC3)C(=O)N12 | CN=C1SNC2=NC3(CC3)C(=O)N21 | false | CCC1CCC2CC3(CC3)C(C)C12 | N=C1SNC2=NC3(CC3)C(=O)N12 | 196.235 | 50.3317 | -0.0456 | 5 | 1 | 21 | 57.06 |
CCC(=CCO)N1SC=C(Cl)C1=O | CCC(=CCO)n1scc(Cl)c1=O | false | CCCC(CC)C1CCC(C)C1C | O=c1ccs[nH]1 | 219.693 | 55.2388 | 1.8064 | 4 | 1 | 23 | 42.23 |
O=CC1(CC2CS(=O)(=O)CN12)C#N | N#CC1(C=O)CC2CS(=O)(=O)CN21 | false | CCC1(CC)CC2CC(C)(C)CC21 | O=S1(=O)CC2CCN2C1 | 200.219 | 43.3058 | -1.09212 | 5 | 0 | 21 | 78.24 |
CNC(=S)NC1=NN2CC2C11CC1 | CNC(=S)NC1=NN2CC2C12CC2 | false | CCC(C)CC1CC2CC2C12CC2 | C1=NN2CC2C12CC2 | 196.279 | 54.3894 | -0.1282 | 3 | 2 | 25 | 39.43 |
CN(CCNC(N)=S)C=NC(C)=O | CC(=O)N=CN(C)CCNC(N)=S | false | CC(C)CCCC(C)CCC(C)C | 202.283 | 56.5911 | -0.6738 | 2 | 2 | 27 | 70.72 | |
CC1ONC(O1)=NCC1=NSC=C1 | CC1ONC(=NCc2ccsn2)O1 | false | CC1CCC(CCC2CCCC2)C1 | c1cc(CN=C2NOCO2)ns1 | 199.235 | 48.0207 | 0.8965 | 5 | 1 | 22 | 55.74 |
CC(C)NNC1=NN=CC(Cl)=C1C | Cc1c(Cl)cnnc1NNC(C)C | false | CC(C)CCC1CCCC(C)C1C | c1ccnnc1 | 200.673 | 53.6734 | 1.76332 | 4 | 2 | 26 | 49.84 |
COC(C=C)C(N)C1=C(C)N=CS1 | C=CC(OC)C(N)c1scnc1C | false | CCC(CC)C(C)C1CCCC1C | c1cscn1 | 198.291 | 54.7734 | 1.65232 | 4 | 1 | 27 | 48.14 |
CC(=C)C1=COCC1(N)S(O)(=O)=O | C=C(C)C1=COCC1(N)S(=O)(=O)O | false | CC(C)C1CCCC1(C)C(C)(C)C | C1=COCC1 | 205.235 | 47.316 | 0.0194 | 4 | 2 | 24 | 89.62 |
C=CC1N=C(NN=C)C2=C1SN=C2 | C=CC1N=C(NN=C)c2cnsc21 | false | CCCC1CC(CC)C2CCCC12 | C1=NCc2sncc21 | 192.247 | 54.2737 | 1.3356 | 5 | 1 | 21 | 49.64 |
CCC=CS(=O)(=O)NC(C)=COC | CCC=CS(=O)(=O)NC(C)=COC | true | CCCCC(C)(C)CC(C)CCC | 205.279 | 52.2525 | 1.3372 | 3 | 1 | 28 | 55.4 | |
CC1(CNC2CC1C2)NNC(N)=S | CC1(NNC(N)=S)CNC2CC1C2 | false | CC(C)CCC1(C)CCC2CC1C2 | C1CC2CC(C2)N1 | 200.311 | 55.9765 | -0.5353 | 3 | 4 | 29 | 62.11 |
CC1=NN2C(C1)C(CO)CNC2=S | CC1=NN2C(=S)NCC(CO)C2C1 | false | CCC1CCC(C)C2CC(C)CC12 | S=C1NCCC2CC=NN12 | 199.279 | 54.5295 | -0.0668 | 3 | 2 | 26 | 47.86 |
CCNCC=CC1NS(=O)(=O)C1O | CCNCC=CC1NS(=O)(=O)C1O | true | CCCCCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 206.267 | 49.534 | -1.2279 | 4 | 3 | 27 | 78.43 |
NS(=O)(=O)C1(CNN=CCO1)C=O | NS(=O)(=O)C1(C=O)CNN=CCO1 | false | CCC1(C(C)(C)C)CCCCCC1 | C1=NNCCOC1 | 207.211 | 44.3489 | -2.2243 | 6 | 2 | 22 | 110.85 |
CCC1=C(Cl)C(=N)N=NN1CC=O | CCc1c(Cl)c(=N)nnn1CC=O | false | CCCC1CCC(C)C(C)C1CC | N=c1cc[nH]nn1 | 200.629 | 46.3287 | 0.17227 | 5 | 1 | 22 | 71.63 |
CC(O)C1CCC(CS(O)(=O)=O)C1 | CC(O)C1CCC(CS(=O)(=O)O)C1 | false | CC(C)C1CCC(CC(C)(C)C)C1 | C1CCCC1 | 208.279 | 48.9274 | 0.6713 | 3 | 2 | 29 | 74.6 |
CN1CCCC(O)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)N(C)CCCC1O | false | CC1CCCC(C)C(C)(C)CC1C | C=C1CCCCNS(=O)(=O)C1 | 205.279 | 50.7976 | -0.0411 | 3 | 1 | 28 | 57.61 |
CN1CC(=C)S(=O)(=O)N(C=N)C=N1 | C=C1CN(C)N=CN(C=N)S1(=O)=O | false | CCC1CCC(C)CC(C)C1(C)C | C=C1CNN=CNS1(=O)=O | 202.239 | 49.8045 | -0.37233 | 5 | 1 | 23 | 76.83 |
O=S1(=O)NCC2C3OCC=CCC123 | O=S1(=O)NCC2C3OCC=CCC231 | false | CC1(C)CCC2C3CCCCCC321 | O=S1(=O)NCC2C3OCC=CCC231 | 201.247 | 46.6405 | -0.3669 | 3 | 1 | 24 | 55.4 |
CS(=O)(=O)C=CC1=COCC1C#N | CS(=O)(=O)C=CC1=COCC1C#N | true | CCC1CCCC1CCC(C)(C)C | C1=COCC1 | 199.231 | 47.1218 | 0.59858 | 4 | 0 | 22 | 67.16 |
CCC1C(C)ON=CNOS1(=O)=O | CCC1C(C)ON=CNOS1(=O)=O | true | CCC1C(C)CCCCCC1(C)C | O=S1(=O)CCON=CNO1 | 208.239 | 46.2585 | -0.022 | 6 | 1 | 25 | 76.99 |
C=CC1CCS(=O)(=O)C11CC1C#C | C#CC1CC12C(C=C)CCS2(=O)=O | false | CCC1CCC(C)(C)C12CC2CC | O=S1(=O)CCCC12CC2 | 196.271 | 51.7618 | 0.999 | 2 | 0 | 25 | 34.14 |
CC1=C(NC(=O)CN=CN)C=CS1 | Cc1sccc1NC(=O)CN=CN | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 197.263 | 55.2321 | 0.98202 | 3 | 2 | 24 | 67.48 |
CC1=CC=CC23CC12NNC(=S)N3 | CC1=CC=CC23CC12NNC(=S)N3 | true | CC1CCC23CC2(CCCC3C)C1 | S=C1NNC23C=CC=CC2(C3)N1 | 193.275 | 54.9811 | 0.3661 | 2 | 3 | 24 | 36.09 |
ClC1=CNC2=C1C(=O)N=C2OC=O | O=COC1=NC(=O)c2c(Cl)c[nH]c21 | false | CCCC1CC(C)C2C(C)CCC12 | O=C1N=Cc2[nH]ccc21 | 198.565 | 43.8192 | 0.7415 | 3 | 1 | 16 | 71.52 |
C=C1COC2CC1C1=C(O2)N=NS1 | C=C1COC2CC1c1snnc1O2 | false | CC1CCC2CC3CCCC3C1C2 | C=C1COC2CC1c1snnc1O2 | 196.231 | 46.775 | 1.3167 | 5 | 0 | 21 | 44.24 |
C1C2C3C4C(CC5=C(SC=N5)N34)N12 | c1nc2c(s1)N1C3C(C2)N2CC2C31 | false | C1CC2CC3C4CC4C4C(C2C1)C34 | c1nc2c(s1)N1C3C(C2)N2CC2C31 | 191.259 | 50.155 | 0.3228 | 4 | 0 | 22 | 18.91 |
OC12CC3(NC1CS(=O)(=O)C23)C=C | C=CC12CC3(O)C(CS(=O)(=O)C13)N2 | false | CCC12CC3CC(C)(C)C1C3(C)C2 | O=S1(=O)CC2NC3CC2C31 | 201.247 | 46.9933 | -1.1852 | 4 | 2 | 24 | 66.4 |
CN1CC=NOC2=C(Cl)C=C(C1)S2 | CN1CC=NOc2sc(cc2Cl)C1 | false | CC1CCCCC2CC(C1)CC2C | C1=NOc2ccc(s2)CNC1 | 216.693 | 54.783 | 2.2115 | 4 | 0 | 22 | 24.83 |
CC1(C)C=COS(=O)(=O)CC1CO | CC1(C)C=COS(=O)(=O)CC1CO | true | CCC1CC(C)(C)CCCC1(C)C | O=S1(=O)CCCC=CO1 | 206.263 | 48.3686 | 0.4948 | 4 | 1 | 27 | 63.6 |
CC1CC11COC2=NNC(=S)NN12 | CC1CC12COC1=NNC(=S)NN12 | false | CC1CCC2CCC3(CC3C)C2C1 | S=C1NN=C2OCC3(CC3)N2N1 | 198.251 | 50.6074 | -0.2391 | 4 | 2 | 23 | 48.89 |
C=C1CC2OC2CC(=O)NS1(=O)=O | C=C1CC2OC2CC(=O)NS1(=O)=O | true | CC1CC2CC2CC(C)C(C)(C)C1 | C=C1CC2OC2CC(=O)NS1(=O)=O | 203.219 | 44.0975 | -0.4927 | 4 | 1 | 22 | 75.77 |
NC=C(C=O)N1C=C(CO)SC1=O | NC=C(C=O)n1cc(CO)sc1=O | false | CCC1CC(C)C(C(CC)CC)C1 | O=c1[nH]ccs1 | 200.219 | 49.0262 | -0.6419 | 6 | 2 | 21 | 85.32 |
CC1C2OCC=C(C12)S(=O)(=O)C#C | C#CS(=O)(=O)C1=CCOC2C(C)C12 | false | CCC(C)(C)C1CCCC2C(C)C21 | C1=CC2CC2OC1 | 198.243 | 48.2298 | 0.5405 | 3 | 0 | 23 | 43.37 |
C=CC1(CN1CC=O)S(=O)(=O)C=O | C=CC1(S(=O)(=O)C=O)CN1CC=O | false | CCCC1CC1(CC)C(C)(C)CC | C1CN1 | 203.219 | 46.2353 | -1.0118 | 5 | 0 | 22 | 71.29 |
NC1=C2C(=O)N(C(=N)C=C)C2=NS1 | C=CC(=N)N1C(=O)c2c1nsc2N | false | CCC(C)C1C(C)C2C(C)CCC12 | O=C1Nc2nscc21 | 194.219 | 51.2596 | 0.84877 | 5 | 2 | 19 | 83.07 |
OC1(CON2C1CCNC2=S)C=O | O=CC1(O)CON2C(=S)NCCC21 | false | CCC1(C)CCC2C(C)CCCC21 | S=C1NCCC2CCON12 | 202.235 | 47.8105 | -1.1896 | 4 | 2 | 23 | 61.8 |
CN(C(=S)N(O)CC#C)S(C)(=O)=O | C#CCN(O)C(=S)N(C)S(C)(=O)=O | false | CCCC(C)C(C)C(C)C(C)(C)C | 222.291 | 52.5303 | -0.5129 | 4 | 1 | 23 | 60.85 | |
OCC=C(O)C1=C(CO)C(Cl)=CN1 | OCC=C(O)c1[nH]cc(Cl)c1CO | false | CCCC(C)C1CCC(C)C1CC | c1cc[nH]c1 | 203.625 | 49.4171 | 1.0516 | 3 | 4 | 23 | 76.48 |
CCC12CC=COC(CS1(=O)=O)O2 | CCC12CC=COC(CS1(=O)=O)O2 | true | CCC12CCCCC(CC1(C)C)C2 | O=S1(=O)CC2OC=CCC1O2 | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 52.6 |
CC1=NN(CC=CCO)SC1=NO | Cc1nn(CC=CCO)sc1=NO | false | CCCCCC1CC(C)C(CC)C1 | N=c1cn[nH]s1 | 201.251 | 48.4163 | 0.09142 | 6 | 2 | 24 | 70.64 |
COC1=C(CO)C(C#CC)=C(O)S1 | CC#Cc1c(O)sc(OC)c1CO | false | CCCC1C(C)CC(CC)C1CC | c1ccsc1 | 198.243 | 51.0106 | 1.326 | 4 | 2 | 23 | 49.69 |
CN(C(=O)C=C(C)C)C(=S)N1CC1 | CC(C)=CC(=O)N(C)C(=S)N1CC1 | false | CC(C)CC(C)C(C)C(C)C1CC1 | C1CN1 | 198.291 | 56.372 | 1.0115 | 2 | 0 | 27 | 23.32 |
CC=CC1CC2(C)CNC(=S)NC12 | CC=CC1CC2(C)CNC(=S)NC12 | true | CCCC1CC2(C)CCC(C)CC12 | S=C1NCC2CCC2N1 | 196.319 | 58.5524 | 1.435 | 1 | 2 | 29 | 24.06 |
CC(NO)=NC1=NSC(C=C)=C1Cl | C=Cc1snc(N=C(C)NO)c1Cl | false | CCC(C)CC1CCC(CC)C1C | c1cnsc1 | 217.681 | 54.9062 | 2.4682 | 4 | 2 | 21 | 57.51 |
NC1C(O)C=CC2=C1SC(=N2)C#C | C#Cc1nc2c(s1)C(N)C(O)C=C2 | false | CCC1CC2CCC(C)C(C)C2C1 | C1=Cc2ncsc2CC1 | 192.243 | 52.0182 | 0.5119 | 4 | 2 | 21 | 59.14 |
O=C1CNCCC2C(CS2(=O)=O)N1 | O=C1CNCCC2C(CS2(=O)=O)N1 | true | CC1CCCCC2C(C1)CC2(C)C | O=C1CNCCC2C(CS2(=O)=O)N1 | 204.251 | 46.9922 | -1.7385 | 4 | 2 | 25 | 75.27 |
NC1=C(O)C(=N)N(S1)C1=NCCC1 | N=c1c(O)c(N)sn1C1=NCCC1 | false | CC1CC(C2CCCC2)C(C)C1C | N=c1ccsn1C1=NCCC1 | 198.251 | 51.1749 | 0.35727 | 6 | 3 | 23 | 87.39 |
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