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=CSC2=C1C(=C)CCC1OC21 | C=C1CCC2OC2c2scc(C)c21 | false | CC1CCC2CC2C2CCC(C)C12 | C=C1CCC2OC2c2sccc21 | 192.283 | 54.938 | 3.30342 | 2 | 0 | 25 | 12.53 |
O=C1CNCC(CN1)C1=CSC=C1 | O=C1CNCC(c2ccsc2)CN1 | false | CC1CCCC(C2CCCC2)CC1 | O=C1CNCC(c2ccsc2)CN1 | 196.275 | 52.9394 | 0.5511 | 3 | 2 | 25 | 41.13 |
COC(CCC=C)C1=NC(=O)SN1 | C=CCCC(OC)c1nc(=O)s[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1nc[nH]s1 | 200.263 | 51.9157 | 1.4851 | 4 | 1 | 25 | 54.98 |
ON1C2C3CNCC2N3CS1(=O)=O | O=S1(=O)CN2C3CNCC2C3N1O | false | CC1C2C3CCCC2C3CC1(C)C | O=S1(=O)CN2C3CNCC2C3N1 | 205.239 | 43.485 | -1.9969 | 5 | 2 | 24 | 72.88 |
CC1(CN)OC(=O)S(=O)(=O)NC=C1 | CC1(CN)C=CNS(=O)(=O)C(=O)O1 | false | CCC1(C)CCCC(C)(C)C(C)C1 | O=C1OCC=CNS1(=O)=O | 206.223 | 45.1359 | -0.7129 | 5 | 2 | 23 | 98.49 |
CC(C)C(=N)N(C=C)C(=S)N(C)C | C=CN(C(=N)C(C)C)C(=S)N(C)C | false | CCC(C(C)C(C)C)C(C)C(C)C | 199.323 | 60.8857 | 1.91167 | 2 | 1 | 30 | 30.33 | |
CCCC(CN)=CN(N=C)C(N)=S | C=NN(C=C(CN)CCC)C(N)=S | false | CCCC(CC)CC(CC)C(C)C | 200.311 | 60.2188 | 0.7903 | 3 | 2 | 29 | 67.64 | |
CC(C=C(C)C)C1=C(Cl)C(C)=CN1 | CC(C)=CC(C)c1[nH]cc(C)c1Cl | false | CC(C)CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 197.709 | 58.3857 | 4.04622 | 0 | 1 | 29 | 15.79 |
CC1=C(SN=C1C(C)(C)C)[N+]([O-])=O | Cc1c(C(C)(C)C)nsc1[N+](=O)[O-] | false | CC(C)C1CCC(C(C)(C)C)C1C | c1cnsc1 | 200.263 | 52.2054 | 2.65722 | 4 | 0 | 25 | 56.03 |
CC(C)C1=C(C)SC2=C1C=C(O)N2 | Cc1sc2[nH]c(O)cc2c1C(C)C | false | CC1CC2CC(C)C(C(C)C)C2C1 | c1cc2ccsc2[nH]1 | 195.287 | 56.6665 | 3.36682 | 2 | 2 | 26 | 36.02 |
CN1C=C2C(=N1)C1=C(C)SC(C)=C21 | Cc1sc(C)c2c1-c1cn(C)nc1-2 | false | CC1CC2C(C1)C1C(C)CC(C)C21 | c1scc2c1-c1c[nH]nc1-2 | 190.271 | 54.989 | 2.74584 | 3 | 0 | 23 | 17.82 |
CN(C1CC2(C)CNC1C2)C(N)=S | CN(C(N)=S)C1CC2(C)CNC1C2 | false | CC(C)C(C)C1CC2(C)CCC1C2 | C1CC2CC1CN2 | 199.323 | 57.4681 | 0.3023 | 2 | 2 | 30 | 41.29 |
CC1C2C3CC1(CN3)C1=NSC=C21 | CC1C2c3csnc3C13CNC2C3 | false | CC1C2C3CCC1(C3)C1CCCC21 | c1snc2c1C1CC23CNC1C3 | 192.287 | 52.1047 | 1.4897 | 3 | 1 | 25 | 24.92 |
CS(=O)(=O)ON=CC1=COCCC1 | CS(=O)(=O)ON=CC1=COCCC1 | true | CC(C)(C)CCCC1CCCCC1 | C1=COCCC1 | 205.235 | 47.6898 | 0.6427 | 5 | 0 | 24 | 64.96 |
CC1CC1N(C=O)C1=CSC(C)=N1 | Cc1nc(N(C=O)C2CC2C)cs1 | false | CCC(C1CCC(C)C1)C1CC1C | c1nc(NC2CC2)cs1 | 196.275 | 52.963 | 1.82272 | 3 | 0 | 25 | 33.2 |
C1C2CC3NC(C3N12)C1=CSN=C1 | c1nscc1C1NC2CC3CN3C21 | false | C1CCC(C2CC3CC4CC4C32)C1 | c1nscc1C1NC2CC3CN3C21 | 193.275 | 50.6777 | 0.6125 | 4 | 1 | 24 | 27.93 |
COC1(CC(C1)C1=CC=CS1)C=C | C=CC1(OC)CC(c2cccs2)C1 | false | CCC1(CC)CC(C2CCCC2)C1 | c1csc(C2CCC2)c1 | 194.299 | 56.231 | 3.1967 | 2 | 0 | 27 | 9.23 |
CC1=CC(=C)C2(N)CS(=O)(=O)OC12 | C=C1C=C(C)C2OS(=O)(=O)CC12N | false | CC1CC(C)C2(C)CC(C)(C)CC12 | C=C1C=CC2OS(=O)(=O)CC12 | 201.247 | 48.4752 | -0.0714 | 4 | 1 | 24 | 69.39 |
ClC1=CON(NC(C=O)C#C)C1=N | C#CC(C=O)Nn1occ(Cl)c1=N | false | CCC(CC)CC1CCC(C)C1C | N=c1cco[nH]1 | 199.597 | 45.6084 | -0.04183 | 5 | 2 | 19 | 71.02 |
CC(C#N)=C(N)C1=C2CNC2=NS1 | CC(C#N)=C(N)c1snc2c1CN2 | false | CCC(C)C(C)C1CCC2CCC21 | c1snc2c1CN2 | 192.247 | 51.8351 | 1.28188 | 5 | 2 | 21 | 74.73 |
CN1C=CS(=O)(=O)C2CC2C11CC1 | CN1C=CS(=O)(=O)C2CC2C12CC2 | false | CC1CCC(C)(C)C2CC2C12CC2 | O=S1(=O)C=CNC2(CC2)C2CC21 | 199.275 | 49.6828 | 0.7389 | 3 | 0 | 26 | 37.38 |
OC1=C(C=CS1)C1COC(=C1)C#N | N#CC1=CC(c2ccsc2O)CO1 | false | CCC1CCC(C2CCCC2C)C1 | C1=CC(c2ccsc2)CO1 | 193.227 | 48.3728 | 1.97498 | 4 | 1 | 20 | 53.25 |
NCCOCC(=C)CNC(=S)NO | C=C(CNC(=S)NO)COCCN | false | CCCCCC(C)CCC(C)CC | 205.283 | 54.5363 | -0.6288 | 4 | 4 | 28 | 79.54 | |
COC1(C)CS(=O)(=O)CCC1CO | COC1(C)CS(=O)(=O)CCC1CO | true | CCC1CCC(C)(C)CC1(C)CC | O=S1(=O)CCCCC1 | 208.279 | 49.2606 | -0.1815 | 4 | 1 | 29 | 63.6 |
CN(C(CO)=CC#C)S(=O)(=O)CO | C#CC=C(CO)N(C)S(=O)(=O)CO | false | CCCC(CC)C(C)C(C)(C)CC | 205.235 | 47.7704 | -1.2928 | 4 | 2 | 24 | 77.84 | |
CNCC#CC(C)S(=O)(=O)C(N)=O | CNCC#CC(C)S(=O)(=O)C(N)=O | true | CCCCCC(C)C(C)(C)C(C)C | 204.251 | 49.6679 | -0.9088 | 4 | 2 | 25 | 89.26 | |
CC1CC(CCC(O)=O)S(=O)(=O)C1 | CC1CC(CCC(=O)O)S(=O)(=O)C1 | false | CC(C)CCC1CC(C)CC1(C)C | O=S1(=O)CCCC1 | 206.263 | 48.2256 | 0.6744 | 3 | 1 | 27 | 71.44 |
CC1CC2CCC2OC2=NSC=C12 | CC1CC2CCC2Oc2nscc21 | false | CC1CC2CCC2CC2CCCC12 | c1snc2c1CCC1CCC1O2 | 195.287 | 52.286 | 2.8077 | 3 | 0 | 26 | 22.12 |
NC(=O)C1COC2=C(OC1)C=NS2 | NC(=O)C1COc2cnsc2OC1 | false | CC(C)C1CCC2CCCC2CC1 | c1nsc2c1OCCCO2 | 200.219 | 45.7884 | 0.0158 | 5 | 1 | 21 | 74.44 |
NC1=C(CC2CCC2)NSC1=NO | Nc1c(CC2CCC2)[nH]sc1=NO | false | CCC1CCC(CC2CCC2)C1C | N=c1cc(CC2CCC2)[nH]s1 | 199.279 | 51.4766 | 1.2909 | 4 | 3 | 26 | 74.4 |
COC1=COC(C1)C1=C(O)N=NS1 | COC1=COC(c2snnc2O)C1 | false | CCC1CCC(C2CCCC2C)C1 | C1=COC(c2cnns2)C1 | 200.219 | 45.1088 | 1.1929 | 6 | 1 | 21 | 64.47 |
CCN(CC1=CC=CS1)C=CC=O | CCN(C=CC=O)Cc1cccs1 | false | CCCCC(CC)CC1CCCC1 | c1ccsc1 | 195.287 | 55.607 | 2.2826 | 3 | 0 | 26 | 20.31 |
CC1CC(O1)C1=C(Cl)C(O)=C(N)O1 | CC1CC(c2oc(N)c(O)c2Cl)O1 | false | CC1CC(C2CC(C)C(C)C2C)C1 | c1coc(C2CCO2)c1 | 203.625 | 47.7002 | 2.0707 | 4 | 2 | 23 | 68.62 |
O=S1(=O)CC2OC(CC12)=CCC#C | C#CCC=C1CC2C(CS2(=O)=O)O1 | false | CCCCC1CC2CC(C)(C)C2C1 | C=C1CC2C(CS2(=O)=O)O1 | 198.243 | 48.5978 | 0.4795 | 3 | 0 | 23 | 43.37 |
CCNC(=S)N(C=N)C(C=C)C#N | C=CC(C#N)N(C=N)C(=S)NCC | false | CCCC(C)C(CC)C(CC)CC | 196.279 | 56.4954 | 0.86805 | 3 | 2 | 25 | 62.91 | |
CCC(=O)C1(NC1C=O)S(C)(=O)=O | CCC(=O)C1(S(C)(=O)=O)NC1C=O | false | CCC(C)C1(C(C)(C)C)CC1CC | C1CN1 | 205.235 | 45.8605 | -1.1229 | 5 | 1 | 24 | 90.22 |
CC1=C(C#C)C2C=CS(=O)(=O)C2C1 | C#CC1=C(C)CC2C1C=CS2(=O)=O | false | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)C=CC2C=CCC21 | 194.255 | 51.4878 | 1.2667 | 2 | 0 | 23 | 34.14 |
CC1NC(CC=C1)C1=NSC(N)=N1 | CC1C=CCC(c2nsc(N)n2)N1 | false | CC1CCCC(C2CCC(C)C2)C1 | C1=CCC(c2ncsn2)NC1 | 196.279 | 53.4171 | 1.0994 | 5 | 2 | 25 | 63.83 |
C=CS(=O)(=O)C12CCC1C=COC2 | C=CS(=O)(=O)C12CCC1C=COC2 | true | CCC(C)(C)C12CCCCC1CC2 | C1=CC2CCC2CO1 | 200.259 | 49.6638 | 1.2374 | 3 | 0 | 25 | 43.37 |
CN1SC=C(CC2(CC2)C=O)C1=O | Cn1scc(CC2(C=O)CC2)c1=O | false | CCC1(CC2CCC(C)C2C)CC1 | O=c1[nH]scc1CC1CC1 | 197.259 | 50.995 | 0.9684 | 4 | 0 | 24 | 39.07 |
ClC1=C(OC=C)OC(C#C)=C1C#C | C#Cc1oc(OC=C)c(Cl)c1C#C | false | CCCC1CC(CC)C(CC)C1C | c1ccoc1 | 192.601 | 50.413 | 2.4179 | 2 | 0 | 18 | 22.37 |
CC1=COC2C(NS2(=O)=O)C1=NO | CC1=COC2C(NS2(=O)=O)C1=NO | true | CCC1C(C)CCC2C1CC2(C)C | N=C1C=COC2C1NS2(=O)=O | 204.207 | 43.695 | -0.6217 | 5 | 2 | 21 | 87.99 |
CC1C2N1C(=S)NC1=C2CNC1=O | CC1C2C3=C(NC(=S)N12)C(=O)NC3 | false | CC1CCC2C1CC(C)C1C(C)C21 | O=C1NCC2=C1NC(=S)N1CC21 | 195.247 | 50.8584 | -0.6689 | 2 | 2 | 22 | 44.14 |
CN1N=CC2=C1CN(O2)S(C)(=O)=O | Cn1ncc2c1CN(S(C)(=O)=O)O2 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1n[nH]c2c1ONC2 | 203.223 | 44.2228 | -0.5109 | 5 | 0 | 22 | 64.43 |
CN(C(N)=S)C1=C(C)C=C(N1)C=O | Cc1cc(C=O)[nH]c1N(C)C(N)=S | false | CCC1CC(C)C(C(C)C(C)C)C1 | c1cc[nH]c1 | 197.263 | 56.1056 | 0.81542 | 2 | 2 | 24 | 62.12 |
CC1CCCOCC2=NC(N)=C1S2 | CC1CCCOCc2nc(N)c1s2 | false | CC1CCCCCC2CC(C)C1C2 | c1nc2sc1CCCCOC2 | 198.291 | 53.8314 | 2.1392 | 4 | 1 | 27 | 48.14 |
CON1C2CC(C(=O)C=C2)S1(=O)=O | CON1C2C=CC(=O)C(C2)S1(=O)=O | false | CCC1C2CCC(C)C(C2)C1(C)C | O=C1C=CC2CC1S(=O)(=O)N2 | 203.219 | 44.1078 | -0.5406 | 4 | 0 | 22 | 63.68 |
C1C2C1N1CC11CC3=C(SN=C3)C21 | c1nsc2c1CC13CN1C1CC1C23 | false | C1CC2CC34CC3C3CC3C4C2C1 | c1nsc2c1CC13CN1C1CC1C23 | 190.271 | 49.891 | 1.2393 | 3 | 0 | 23 | 15.9 |
C=C1OCCC2=NSC=C2C1C=O | C=C1OCCc2nscc2C1C=O | false | CCC1C(C)CCCC2CCCC21 | C=C1Cc2csnc2CCO1 | 195.243 | 49.715 | 1.512 | 4 | 0 | 22 | 39.19 |
CCC(C=O)N1CCS(=O)(=O)CC1 | CCC(C=O)N1CCS(=O)(=O)CC1 | true | CCC(CC)C1CCC(C)(C)CC1 | O=S1(=O)CCNCC1 | 205.279 | 50.3698 | -0.3057 | 4 | 0 | 28 | 54.45 |
CC1C(C=COC=O)C2=NSC=C12 | CC1c2csnc2C1C=COC=O | false | CCCCCC1C(C)C2CCCC12 | c1snc2c1CC2 | 195.243 | 49.559 | 2.0305 | 4 | 0 | 22 | 39.19 |
CC1CC1N=C1SNC=C1OC=O | CC1CC1N=c1s[nH]cc1OC=O | false | CCCC1CCCC1CC1CC1C | c1cc(=NC2CC2)s[nH]1 | 198.247 | 48.4937 | 0.9205 | 4 | 1 | 23 | 54.45 |
N=C1NC2=C(CC(=C1)C#N)SC=C2 | N#CC1=CC(=N)Nc2ccsc2C1 | false | CCC1CC(C)CC2CCCC2C1 | N=C1C=CCc2sccc2N1 | 189.243 | 53.0684 | 2.14335 | 3 | 2 | 20 | 59.67 |
O=S1(=O)OC2CC34NC3C=CC4C12 | O=S1(=O)OC2CC34NC3C=CC4C21 | false | CC1(C)CC2CC34CC3CCC4C21 | O=S1(=O)OC2CC34NC3C=CC4C21 | 199.231 | 44.4825 | -0.6161 | 4 | 1 | 22 | 65.31 |
CC(O)CCC=NN1CCNC1=S | CC(O)CCC=NN1CCNC1=S | true | CC(C)CCCCC1CCCC1C | S=C1NCCN1 | 201.295 | 56.7135 | 0.3233 | 3 | 2 | 28 | 47.86 |
ClC1=C(OC=C1N(C=O)N=C)C#N | C=NN(C=O)c1coc(C#N)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1ccoc1 | 197.581 | 46.525 | 1.38308 | 4 | 0 | 17 | 69.6 |
CCC(=O)OC=CS(=O)(=O)NNC | CCC(=O)OC=CS(=O)(=O)NNC | true | CCCC(C)(C)CCCC(C)CC | 208.239 | 46.6382 | -0.5354 | 5 | 2 | 25 | 84.5 | |
CC12CC(C1)NC1=C2NC(O)=C1Cl | CC12CC(C1)Nc1c2[nH]c(O)c1Cl | false | CC1CC2C(CC3CC2(C)C3)C1C | c1cc2c([nH]1)C1CC(C1)N2 | 198.653 | 51.4642 | 2.2193 | 2 | 3 | 24 | 48.05 |
OCC(CO)NC1=CSC(=N1)C#C | C#Cc1nc(NC(CO)CO)cs1 | false | CCC(CC)CC1CCC(CC)C1 | c1cscn1 | 198.247 | 51.6313 | -0.1105 | 5 | 3 | 23 | 65.38 |
CCC1=NN=C(S1)C1(C)OC=NO1 | CCc1nnc(C2(C)OC=NO2)s1 | false | CCC1CCC(C2(C)CCCC2)C1 | C1=NOC(c2nncs2)O1 | 199.235 | 47.301 | 1.2633 | 6 | 0 | 22 | 56.6 |
CS(=O)(=O)NCCC1CNC=NC1 | CS(=O)(=O)NCCC1CN=CNC1 | false | CC(C)(C)CCCC1CCCCC1 | C1=NCCCN1 | 205.283 | 52.3152 | -0.8266 | 4 | 2 | 28 | 70.56 |
CN=CN(C=C)C1=C(N)SC=C1N | C=CN(C=NC)c1c(N)csc1N | false | CCCC(CC)C1C(C)CCC1C | c1ccsc1 | 196.279 | 60.2358 | 1.5205 | 4 | 2 | 25 | 67.64 |
OC1C(CNC11CC1)C1=NN=NS1 | OC1C(c2nnns2)CNC12CC2 | false | CC1C(C2CCCC2)CCC12CC2 | C1NC2(CC2)CC1c1nnns1 | 198.251 | 46.4195 | -0.4866 | 6 | 2 | 23 | 70.93 |
CC1=CC(N)=NC(NC(=S)NO)=C1 | Cc1cc(N)nc(NC(=S)NO)c1 | false | CCC(C)CC1CC(C)CC(C)C1 | c1ccncc1 | 198.251 | 54.5293 | 0.64782 | 4 | 4 | 23 | 83.2 |
CC1(C)CC(=CS(=O)(=O)N1)C1CO1 | CC1(C)CC(C2CO2)=CS(=O)(=O)N1 | false | CC1(C)CC(C2CC2)CC(C)(C)C1 | O=S1(=O)C=C(C2CO2)CCN1 | 203.263 | 48.5745 | 0.3708 | 3 | 1 | 26 | 58.7 |
CC1=CC=CC1CS(=O)(=O)CC=C | C=CCS(=O)(=O)CC1C=CC=C1C | false | CCCC(C)(C)CC1CCCC1C | C1=CCC=C1 | 198.287 | 55.2378 | 1.7195 | 2 | 0 | 27 | 34.14 |
CC1=C2OCC(NC2=NS1)=CC=O | Cc1snc2c1OCC(=CC=O)N2 | false | CCCC1CCC2C(C)CCC2C1 | C=C1COc2csnc2N1 | 196.231 | 50.1157 | 1.33862 | 5 | 1 | 21 | 51.22 |
COCC(=C)C1CC2=CC(=O)SN12 | C=C(COC)C1Cc2cc(=O)sn21 | false | CCCC(C)C1CC2CC(C)CC21 | O=c1cc2n(s1)CC2 | 197.259 | 52.336 | 1.2096 | 4 | 0 | 24 | 31.23 |
CC1=CC2C(C=CS2(=O)=O)C2CC12 | CC1=CC2C(C=CS2(=O)=O)C2CC12 | true | CC1CC2C(CCC2(C)C)C2CC12 | O=S1(=O)C=CC2C3CC3C=CC21 | 196.271 | 50.6918 | 1.5093 | 2 | 0 | 25 | 34.14 |
CC1(CC(O)(C1)C=O)C1=NSC=C1 | CC1(c2ccsn2)CC(O)(C=O)C1 | false | CCC1(C)CC(C)(C2CCCC2)C1 | c1cc(C2CCC2)ns1 | 197.259 | 49.7138 | 1.1246 | 4 | 1 | 24 | 50.19 |
CC(=CC1=C(O)C(C)=NS1)C1CN1 | CC(=Cc1snc(C)c1O)C1CN1 | false | CC(CC1CCC(C)C1C)C1CC1 | C(=CC1CN1)c1ccns1 | 196.275 | 53.9575 | 1.53222 | 4 | 2 | 25 | 55.06 |
CC(=C)C1=CSC2=NN3CC3CN12 | C=C(C)C1=CSC2=NN3CC3CN12 | false | CC(C)C1CCC2CC3CC3CC21 | C1=CN2CC3CN3N=C2S1 | 193.275 | 55.123 | 1.4215 | 4 | 0 | 24 | 18.61 |
CNCC1=CNC(S1)=NOCCN | CNCc1c[nH]c(=NOCCN)s1 | false | CCCCCC1CCC(CCC)C1 | N=c1[nH]ccs1 | 202.283 | 52.0028 | -0.4134 | 5 | 3 | 27 | 75.43 |
NCC1=CSC=C1CC(N)C1CC1 | NCc1cscc1CC(N)C1CC1 | false | CCC1CCCC1CC(C)C1CC1 | c1cc(CCC2CC2)cs1 | 196.319 | 56.6138 | 1.4866 | 3 | 2 | 29 | 52.04 |
CC1NC2C3CNCC(C13)S2(=O)=O | CC1NC2C3CNCC(C13)S2(=O)=O | true | CC1CC2C3CCCC(C13)C2(C)C | O=S1(=O)C2CNCC3C2CNC31 | 202.279 | 48.9432 | -1.0632 | 4 | 2 | 27 | 58.2 |
CC1(C)C2=C(CC=C1C=C)SC=C2 | C=CC1=CCc2sccc2C1(C)C | false | CCC1CCC2CCCC2C1(C)C | C1=CCc2sccc2C1 | 190.311 | 59.329 | 3.6942 | 1 | 0 | 27 | 0 |
NC(CC1OCCOS1(=O)=O)C#C | C#CC(N)CC1OCCOS1(=O)=O | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)COCCO1 | 205.235 | 46.0372 | -0.9603 | 5 | 1 | 24 | 78.62 |
CC(C)NC(=O)NCCS(C)(=O)=O | CC(C)NC(=O)NCCS(C)(=O)=O | true | CC(C)CC(C)CCCC(C)(C)C | 208.283 | 51.3812 | -0.2614 | 3 | 2 | 29 | 75.27 | |
CC1N(CC1(C)C)N1SC(=O)N=N1 | CC1N(n2nnc(=O)s2)CC1(C)C | false | CC1CCC(C2CC(C)(C)C2C)C1 | O=c1nnn(N2CCC2)s1 | 200.267 | 50.496 | 0.0661 | 6 | 0 | 25 | 51.02 |
CNC=CS(=O)(=O)C(=O)NCC#C | C#CCNC(=O)S(=O)(=O)C=CNC | false | CCCCC(C)C(C)(C)CCCC | 202.235 | 49.3512 | -0.5654 | 4 | 2 | 23 | 75.27 | |
ON=C1C2C(O)CC2C2=CSN=C12 | ON=C1c2nscc2C2CC(O)C12 | false | CCC1C2CCCC2C2CC(C)C12 | N=C1c2nscc2C2CCC12 | 196.231 | 47.2923 | 0.7994 | 5 | 2 | 21 | 65.71 |
CCNC1C(O)C2=C(CO)SN=C12 | CCNC1c2nsc(CO)c2C1O | false | CCCC1C(C)C2C(CC)CCC12 | c1snc2c1CC2 | 200.263 | 49.4143 | 0.333 | 5 | 3 | 25 | 65.38 |
CC1ON2C(=N)SC=C2C(O)C1=O | CC1On2c(csc2=N)C(O)C1=O | false | CC1CC2C(C)CCC2C(C)C1C | N=c1scc2n1OCC(=O)C2 | 200.219 | 44.1725 | -0.53773 | 6 | 2 | 21 | 75.31 |
CC=C1C=CCNN=C2SNC1=N2 | CC=C1C=CCNN=C2N=C1NS2 | false | CCC1CCCCCC2CCC1C2 | C=C1C=CCNN=C2N=C1NS2 | 194.263 | 56.4964 | 1.013 | 5 | 2 | 23 | 48.78 |
O=S1(=O)CCC(C1)C1OCC1C#N | N#CC1COC1C1CCS(=O)(=O)C1 | false | CCC1CCC1C1CCC(C)(C)C1 | O=S1(=O)CCC(C2CCO2)C1 | 201.247 | 45.6038 | -0.04032 | 4 | 0 | 24 | 67.16 |
CC=COC(C=C)C1=CNSC1=O | C=CC(OC=CC)c1c[nH]sc1=O | false | CCCCC(CC)C1CCCC1C | O=c1cc[nH]s1 | 197.259 | 53.7767 | 2.2137 | 3 | 1 | 24 | 42.09 |
CC12C3CC(NS(=O)(=O)OC13)C2N | CC12C(N)C3CC1C2OS(=O)(=O)N3 | false | CC1C2CC3C(CC(C)(C)C2)C13C | O=S1(=O)NC2CC3C(C2)C3O1 | 204.251 | 44.9059 | -1.0447 | 4 | 2 | 25 | 81.42 |
CCC1(CN=C2SC=NN12)C=CC | CC=CC1(CC)CN=C2SC=NN21 | false | CCCC1(CC)CCC2CCCC21 | C1=NN2CCN=C2S1 | 195.291 | 58.06 | 2.073 | 4 | 0 | 26 | 27.96 |
C=C1CCC(CNC1)C1=NSC=C1 | C=C1CCC(c2ccsn2)CNC1 | false | CC1CCCC(C2CCCC2)CC1 | C=C1CCC(c2ccsn2)CNC1 | 194.303 | 56.0987 | 2.1663 | 3 | 1 | 27 | 24.92 |
O=CNC1=C(NC=C1)C1=NN=CS1 | O=CNc1cc[nH]c1-c1nncs1 | false | CCCC1CCCC1C1CCCC1 | c1c[nH]c(-c2nncs2)c1 | 194.219 | 49.3824 | 1.1015 | 4 | 2 | 19 | 70.67 |
CCC1N2CC1(C)S(=O)(=O)C2C=O | CCC1N2CC1(C)S(=O)(=O)C2C=O | true | CCC1C2CC(C)(C2CC)C1(C)C | O=S1(=O)CN2CC1C2 | 203.263 | 47.9618 | -0.2073 | 4 | 0 | 26 | 54.45 |
CCNCC1OS(=O)(=O)CC1=NN | CCNCC1OS(=O)(=O)CC1=NN | true | CCCCC1CC(C)(C)CC1CC | N=C1COS(=O)(=O)C1 | 207.255 | 48.8259 | -1.3608 | 6 | 2 | 26 | 93.78 |
CN1C(CC2(O)CC2S1(=O)=O)C=C | C=CC1CC2(O)CC2S(=O)(=O)N1C | false | CCC1CC2(C)CC2C(C)(C)C1C | O=S1(=O)NCCC2CC21 | 203.263 | 48.6396 | -0.2903 | 3 | 1 | 26 | 57.61 |
CCNN(CC(O)C(C)C)C(N)=S | CCNN(CC(O)C(C)C)C(N)=S | true | CCCC(CC(C)C(C)C)C(C)C | 205.327 | 58.0129 | 0.0734 | 3 | 3 | 32 | 61.52 | |
CCC1=C2NCC2=CC(Cl)=C1C=C | C=Cc1c(Cl)cc2c(c1CC)NC2 | false | CCC1C(C)CC2CCC2C1CC | c1ccc2c(c1)CN2 | 193.677 | 58.2477 | 3.4709 | 1 | 1 | 25 | 12.03 |
O=S1(=O)CC2CC(C2)N2C(C#N)C12 | N#CC1C2N1C1CC(C1)CS2(=O)=O | false | CCC1C2C3CC(C3)CC(C)(C)C12 | O=S1(=O)CC2CC(C2)N2CC21 | 198.247 | 45.3268 | -0.27272 | 4 | 0 | 23 | 60.94 |
O=S1(=O)CCCC2(CC3CN3)NC12 | O=S1(=O)CCCC2(CC3CN3)NC21 | false | CC1(C)CCCC2(CC3CC3)CC12 | O=S1(=O)CCCC2(CC3CN3)NC21 | 202.279 | 49.0832 | -0.775 | 4 | 2 | 27 | 78.02 |
CC1(O)COC1C1C(O)CS1(=O)=O | CC1(O)COC1C1C(O)CS1(=O)=O | true | CC1CC(C)(C)C1C1CCC1(C)C | O=S1(=O)CCC1C1CCO1 | 208.235 | 43.9454 | -1.7059 | 5 | 2 | 25 | 83.83 |
CS(=O)(=O)C(=C)CCCC=CC=C | C=CC=CCCCC(=C)S(C)(=O)=O | false | CCCCCCCC(C)C(C)(C)C | 200.303 | 57.1718 | 2.4572 | 2 | 0 | 29 | 34.14 | |
CC1CNC(=S)NC(C1)=NC(C)=C | C=C(C)N=C1CC(C)CNC(=S)N1 | false | CC(C)CC1CC(C)CCC(C)C1 | N=C1CCCNC(=S)N1 | 197.307 | 59.7664 | 1.4224 | 2 | 2 | 28 | 36.42 |
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