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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12OCC1CNS(=O)(=O)C2C#N | CC12OCC1CNS(=O)(=O)C2C#N | true | CCC1C(C)(C)CCC2CCC21C | O=S1(=O)CC2OCC2CN1 | 202.235 | 44.1705 | -0.78332 | 4 | 1 | 23 | 79.19 |
CNC1CC1C1=C(N=CS1)C(C)=C | C=C(C)c1ncsc1C1CC1NC | false | CCC1CC1C1CCCC1C(C)C | c1ncc(C2CC2)s1 | 194.303 | 57.0277 | 2.2515 | 3 | 1 | 27 | 24.92 |
C=C1C(CC(OS1(=O)=O)C#C)C#C | C#CC1CC(C#C)C(=C)S(=O)(=O)O1 | false | CCC1CC(CC)C(C)C(C)(C)C1 | C=C1CCCOS1(=O)=O | 196.227 | 48.7058 | 0.5014 | 3 | 0 | 21 | 43.37 |
COC(=CO)C1=C(Cl)C(C)=CN1C | COC(=CO)c1c(Cl)c(C)cn1C | false | CCC(CC)C1C(C)CC(C)C1C | c1cc[nH]c1 | 201.653 | 52.7748 | 2.48972 | 3 | 1 | 25 | 34.39 |
CNC1CNCS(=O)(=O)C1=CC#C | C#CC=C1C(NC)CNCS1(=O)=O | false | CCCC1C(CC)CCCC1(C)C | C=C1CCNCS1(=O)=O | 200.263 | 51.5532 | -0.933 | 4 | 2 | 25 | 58.2 |
CCC1=NN=CC2=C1C(=O)N(O)S2 | CCc1nncc2sn(O)c(=O)c12 | false | CCC1CCCC2CC(C)C(C)C12 | O=c1[nH]sc2cnncc12 | 197.219 | 48.2375 | 0.6527 | 6 | 1 | 20 | 68.01 |
CC1=C2SC(C#N)=C(N)C2=C(N)O1 | Cc1oc(N)c2c(N)c(C#N)sc12 | false | CCC1CC2C(C)CC(C)C2C1C | c1cc2cocc2s1 | 193.231 | 52.3678 | 1.8388 | 5 | 2 | 20 | 88.97 |
CCC(=O)S(=O)(=O)C1(CC)COC1 | CCC(=O)S(=O)(=O)C1(CC)COC1 | true | CCC(C)C(C)(C)C1(CC)CCC1 | C1COC1 | 206.263 | 48.0588 | 0.5168 | 4 | 0 | 27 | 60.44 |
ClC1=CN2C(CC=NN=C)CC2=C1 | C=NN=CCC1Cc2cc(Cl)cn21 | false | CCCCCC1CC2CC(C)CC12 | c1cc2n(c1)CC2 | 195.653 | 54.841 | 2.3152 | 3 | 0 | 23 | 29.65 |
CC1C2NC2C(C)(C)S(=O)(=O)N1O | CC1C2NC2C(C)(C)S(=O)(=O)N1O | true | CC1C2CC2C(C)(C)C(C)(C)C1C | O=S1(=O)CC2NC2CN1 | 206.267 | 46.798 | -0.4715 | 4 | 2 | 27 | 79.55 |
CC1=C(CC2C=NN3CC23)SC=C1 | Cc1ccsc1CC1C=NN2CC12 | false | CC1CCCC1CC1CCC2CC12 | C1=NN2CC2C1Cc1cccs1 | 192.287 | 55.236 | 1.89882 | 3 | 0 | 25 | 15.37 |
O=CC1CN(C(=O)N1)C1=CN=CS1 | O=CC1CN(c2cncs2)C(=O)N1 | false | CCC1CC(C)C(C2CCCC2)C1 | O=C1NCCN1c1cncs1 | 197.219 | 47.8437 | 0.2402 | 4 | 1 | 20 | 62.3 |
CC1CS(=O)(=O)CC(O1)C#CC#C | C#CC#CC1CS(=O)(=O)CC(C)O1 | false | CCCCC1CC(C)CC(C)(C)C1 | O=S1(=O)CCOCC1 | 198.243 | 49.5978 | -0.1749 | 3 | 0 | 23 | 43.37 |
OC1CCC2NC(=S)N3CC(=O)C123 | O=C1CN2C(=S)NC3CCC(O)C132 | false | CC1CC2CCC(C)C23C(C)CC13 | O=C1CN2C(=S)NC3CCCC132 | 198.247 | 49.2065 | -0.9787 | 3 | 2 | 23 | 52.57 |
O=S1(=O)NC2C=NN=CCCCC12 | O=S1(=O)NC2C=NN=CCCCC21 | false | CC1(C)CC2CCCCCCCC21 | O=S1(=O)NC2C=NN=CCCCC21 | 201.251 | 50.4665 | -0.1029 | 4 | 1 | 24 | 70.89 |
N=C1NOC2C(CC3=NSC=C3)C12 | N=C1NOC2C(Cc3ccsn3)C12 | false | CC1CCC2C(CC3CCCC3)C12 | N=C1NOC2C(Cc3ccsn3)C12 | 195.247 | 48.5334 | 0.81227 | 4 | 2 | 22 | 58 |
CS(=O)(=O)N1OCCC(CO)N=C1 | CS(=O)(=O)N1C=NC(CO)CCO1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=NCCCON1 | 208.239 | 46.6176 | -1.0275 | 5 | 1 | 25 | 79.2 |
CC12CN1S(=O)(=O)OC(CC2)C#C | C#CC1CCC2(C)CN2S(=O)(=O)O1 | false | CCC1CCC2(C)CC2C(C)(C)C1 | O=S1(=O)OCCCC2CN21 | 201.247 | 46.9708 | 0.1177 | 3 | 0 | 24 | 46.38 |
ONC(=N)C#CCOC1=NC=CS1 | N=C(C#CCOc1nccs1)NO | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 197.219 | 48.0339 | 0.48137 | 5 | 3 | 20 | 78.23 |
N=CNC(=S)NCC1C=COC=C1 | N=CNC(=S)NCC1C=COC=C1 | true | CCCC(C)CCC1CCCCC1 | C1=COC=CC1 | 197.263 | 55.3751 | 0.73137 | 3 | 3 | 24 | 57.14 |
CNC1CCCN(C1)S(=O)(=O)NC | CNC1CCCN(S(=O)(=O)NC)C1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1CCNCC1 | 207.299 | 51.6342 | -0.8656 | 3 | 2 | 30 | 61.44 |
CNN=C1C=CC2=C(SC=C2)C1N | CNN=C1C=Cc2ccsc2C1N | false | CCCC1CCC2CCCC2C1C | N=C1C=Cc2ccsc2C1 | 193.275 | 56.7761 | 1.3501 | 4 | 2 | 24 | 50.41 |
CC1=CSC2=C1CC(O)CC1OC21 | Cc1csc2c1CC(O)CC1OC21 | false | CC1CC2CC2C2CCC(C)C2C1 | c1cc2c(s1)C1OC1CCC2 | 196.271 | 50.9978 | 1.80352 | 3 | 1 | 25 | 32.76 |
NC1=NSC2=C1CC(=C)C=CC2=O | C=C1C=CC(=O)c2snc(N)c2C1 | false | CC1CCC(C)C2CCC(C)C2C1 | C=C1C=CC(=O)c2sncc2C1 | 192.243 | 52.8409 | 1.5765 | 4 | 1 | 21 | 55.98 |
CCCN(CCC#N)C1=CSN=C1 | CCCN(CCC#N)c1cnsc1 | false | CCCCC(CCC)C1CCCC1 | c1cnsc1 | 195.291 | 54.848 | 2.27318 | 4 | 0 | 26 | 39.92 |
CCON=C1NC2=C(OC=CC2)S1 | CCON=c1[nH]c2c(s1)OC=CC2 | false | CCCCC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)OC=CC2 | 198.247 | 49.3307 | 1.377 | 4 | 1 | 23 | 46.61 |
CNC1C2CCC(CS1(=O)=O)C2=O | CNC1C2CCC(CS1(=O)=O)C2=O | true | CCC1C2CCC(CC1(C)C)C2C | O=C1C2CCC1CS(=O)(=O)C2 | 203.263 | 47.8555 | -0.4444 | 4 | 1 | 26 | 63.24 |
C=CC(=O)C=C1NC=CS(=O)(=O)N1 | C=CC(=O)C=C1NC=CS(=O)(=O)N1 | true | CCC(C)CC1CCCC(C)(C)C1 | C=C1NC=CS(=O)(=O)N1 | 200.219 | 47.6182 | -0.4233 | 4 | 2 | 21 | 75.27 |
CC(=C)OC1=CN(NC(=S)N1)C=O | C=C(C)OC1=CN(C=O)NC(=S)N1 | false | CCC1CC(C)CC(CC(C)C)C1 | S=C1NC=CNN1 | 199.235 | 50.7544 | 0.1866 | 3 | 2 | 22 | 53.6 |
CNC1C2OC(C1CC#N)S2(=O)=O | CNC1C(CC#N)C2OC1S2(=O)=O | false | CCCC1C(CC)C2CC1C2(C)C | O=S1(=O)C2CCC1O2 | 202.235 | 44.1485 | -0.78492 | 5 | 1 | 23 | 79.19 |
CCON=C(C)S(=O)(=O)NC(C)=N | CCON=C(C)S(=O)(=O)NC(C)=N | true | CCCCC(C)C(C)(C)CC(C)C | 207.255 | 50.1912 | 0.27287 | 5 | 2 | 26 | 91.61 | |
CS(=O)(=O)OC(=C)CCNC1CC1 | C=C(CCNC1CC1)OS(C)(=O)=O | false | CC(CCCC1CC1)CC(C)(C)C | C1CC1 | 205.279 | 50.7105 | 0.6184 | 4 | 1 | 28 | 55.4 |
NC(=S)N1OCC(C=C)C(O)C1=N | C=CC1CON(C(N)=S)C(=N)C1O | false | CCC1CCC(C(C)C)C(C)C1C | N=C1CCCON1 | 201.251 | 51.9969 | -0.38243 | 4 | 3 | 24 | 82.57 |
NC1=C(SC=C1)C=CC(=N)NC=C | C=CNC(=N)C=Cc1sccc1N | false | CCCC(C)CCC1CCCC1C | c1ccsc1 | 193.275 | 58.8248 | 2.05387 | 3 | 3 | 24 | 61.9 |
O=S1(=O)NCC2=C1CC1=CSC=C21 | O=S1(=O)NCC2=C1Cc1cscc12 | false | CC1(C)CCC2C3CCCC3CC21 | O=S1(=O)NCC2=C1Cc1cscc12 | 213.283 | 51.8655 | 0.9483 | 3 | 1 | 20 | 46.17 |
CC=CC1(C)N=CNS(=O)(=O)C1C | CC=CC1(C)N=CNS(=O)(=O)C1C | true | CCCC1(C)CCCC(C)(C)C1C | O=S1(=O)CCN=CN1 | 202.279 | 53.2285 | 0.671 | 3 | 1 | 27 | 58.53 |
CCOCCCN=C1NSC(=O)S1 | CCOCCCN=c1[nH]sc(=O)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]sc(=O)s1 | 220.319 | 54.3567 | 0.8252 | 5 | 1 | 25 | 54.45 |
CC1C(OCCCO)=COS1(=O)=O | CC1C(OCCCO)=COS1(=O)=O | true | CCCCCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 208.235 | 45.2046 | -0.0247 | 5 | 1 | 25 | 72.83 |
CC1OS(=O)(=O)C2CC2C1CCN | CC1OS(=O)(=O)C2CC2C1CCN | true | CCCC1C(C)CC(C)(C)C2CC12 | O=S1(=O)OCCC2CC21 | 205.279 | 48.5232 | 0.0884 | 4 | 1 | 28 | 69.39 |
C#CC=CCC1=COC2=CSC=C12 | C#CC=CCc1coc2cscc12 | false | CCCCCC1CCC2CCCC12 | c1cc2cscc2o1 | 188.251 | 55.768 | 3.2262 | 2 | 0 | 21 | 13.14 |
CS(=O)(=O)CC12CC1CC(O)C2=O | CS(=O)(=O)CC12CC1CC(O)C2=O | true | CC1CC2CC2(CC(C)(C)C)C1C | O=C1CCC2CC12 | 204.247 | 45.8816 | -0.629 | 4 | 1 | 25 | 71.44 |
CC1=C2N=C(CCCO)SC2=CS1 | Cc1scc2sc(CCCO)nc12 | false | CCCCC1CC2CCC(C)C2C1 | c1nc2cscc2s1 | 213.327 | 57.6408 | 2.59112 | 4 | 1 | 24 | 33.12 |
CC1=CCC=CS(=O)(=O)CNN=C1 | CC1=CCC=CS(=O)(=O)CNN=C1 | true | CC1CCCCC(C)(C)CCCC1 | O=S1(=O)C=CCC=CC=NNC1 | 200.263 | 52.9285 | 0.7978 | 4 | 1 | 25 | 58.53 |
CC1=CCC(OC1=O)C1=CN=NS1 | CC1=CCC(c2cnns2)OC1=O | false | CC1CCC(C2CCCC2)CC1C | O=C1C=CCC(c2cnns2)O1 | 196.231 | 47.116 | 1.4724 | 5 | 0 | 21 | 52.08 |
CN(CC1(O)CC1)S(=O)(=O)NC=N | CN(CC1(O)CC1)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)CC1(C)CC1 | C1CC1 | 207.255 | 47.653 | -1.11543 | 4 | 3 | 26 | 93.49 |
S=C1NCC2(CC2N1N1CC1)C#C | C#CC12CNC(=S)N(N3CC3)C1C2 | false | CCC12CCC(C)C(C3CC3)C1C2 | S=C1NCC2CC2N1N1CC1 | 193.275 | 53.6837 | -0.201 | 2 | 1 | 24 | 18.28 |
NCCC=C1C=NS(=O)(=O)C1=NO | NCCC=C1C=NS(=O)(=O)C1=NO | true | CCCCC1CCC(C)(C)C1CC | C=C1C=NS(=O)(=O)C1=N | 203.223 | 48.3877 | -0.5365 | 5 | 2 | 22 | 105.11 |
CC=NOCOC1=CNC(O)=C1Cl | CC=NOCOc1c[nH]c(O)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cc[nH]c1 | 204.613 | 48.2135 | 1.7323 | 4 | 2 | 22 | 66.84 |
NS(=O)(=O)C1(O)CC2CN2C1C=C | C=CC1N2CC2CC1(O)S(N)(=O)=O | false | CCC1C2CC2CC1(C)C(C)(C)C | C1CC2CN2C1 | 204.251 | 47.153 | -1.394 | 4 | 2 | 25 | 83.4 |
NC1CC=C2CNS(=O)(=O)CCC12 | NC1CC=C2CNS(=O)(=O)CCC21 | false | CC1CCC2CCC(C)(C)CCC12 | O=S1(=O)CCC2CCC=C2CN1 | 202.279 | 50.5719 | -0.4169 | 3 | 2 | 27 | 72.19 |
CC=C1OC2C(C=CS2(=O)=O)C1=O | CC=C1OC2C(C=CS2(=O)=O)C1=O | true | CCC1CC2C(CCC2(C)C)C1C | C=C1OC2C(C=CS2(=O)=O)C1=O | 200.215 | 45.1868 | 0.3739 | 4 | 0 | 21 | 60.44 |
NC1C=CN2C1=CCCNS2(=O)=O | NC1C=CN2C1=CCCNS2(=O)=O | true | CC1CCC2C1CCCCC2(C)C | O=S1(=O)NCCC=C2CC=CN21 | 201.251 | 48.5769 | -0.735 | 3 | 2 | 24 | 75.43 |
C1OC2ON=C3C=CSN3C1C=C2 | C1=CC2=NOC3C=CC(CO3)N2S1 | false | C1CC2CCC3CCC(CC3)C2C1 | C1=CC2=NOC3C=CC(CO3)N2S1 | 196.231 | 49.758 | 1.0887 | 5 | 0 | 21 | 34.06 |
NC1=C2C(=O)NNC2=C(CC=C)S1 | C=CCc1sc(N)c2c(=O)[nH][nH]c12 | false | CCCC1CC(C)C2C(C)CCC12 | O=c1[nH][nH]c2cscc12 | 195.247 | 55.1098 | 1.2284 | 3 | 3 | 22 | 74.67 |
CN1C(CC2=C1SC=N2)C#CCO | CN1c2scnc2CC1C#CCO | false | CCCCC1CC2CCCC2C1C | c1nc2c(s1)NCC2 | 194.259 | 52.8708 | 0.4997 | 4 | 1 | 23 | 36.36 |
CC1CCC23C1N2C(=S)NOC3=O | CC1CCC23C(=O)ONC(=S)N2C13 | false | CC1CCC(C)C23CCC(C)C2C13 | O=C1ONC(=S)N2C3CCCC132 | 198.247 | 48.5817 | 0.1856 | 3 | 1 | 23 | 41.34 |
NC(=S)NC1=CC=CC=C1CC#N | N#CCc1ccccc1NC(N)=S | false | CCCC1CCCCC1CC(C)C | c1ccccc1 | 191.259 | 56.1671 | 1.40818 | 2 | 2 | 22 | 61.84 |
CC1=CN=C2NC3=C(NC=C3Cl)N12 | Cc1cnc2[nH]c3c(Cl)c[nH]c3n12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cn2c(n1)[nH]c1cc[nH]c12 | 194.625 | 51.1464 | 2.10552 | 2 | 2 | 20 | 48.88 |
CC1=CC2OCC2C(N)=CS1(=O)=O | CC1=CC2OCC2C(N)=CS1(=O)=O | true | CC1CC(C)(C)C(C)CC2CCC12 | O=S1(=O)C=CC2COC2C=C1 | 201.247 | 48.1772 | 0.1337 | 4 | 1 | 24 | 69.39 |
NS(=O)(=O)N(C=C)C(=N)C(O)C#C | C#CC(O)C(=N)N(C=C)S(N)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 203.223 | 47.7097 | -1.39323 | 4 | 3 | 22 | 107.48 | |
NS(=O)(=O)CC1NC(C=C)C2OC12 | C=CC1NC(CS(N)(=O)=O)C2OC12 | false | CCC1CC(CC(C)(C)C)C2CC12 | C1NCC2OC12 | 204.251 | 47.5439 | -1.4313 | 4 | 2 | 25 | 84.72 |
O=S1(=O)CCNC1C=C1C=CC=C1 | O=S1(=O)CCNC1C=C1C=CC=C1 | true | CC1(C)CCCC1CC1CCCC1 | O=S1(=O)CCNC1C=C1C=CC=C1 | 197.259 | 51.9405 | 0.3829 | 3 | 1 | 24 | 46.17 |
CC12C(CS1(=O)=O)C=CCN2C=O | CC12C(C=CCN1C=O)CS2(=O)=O | false | CCC1CCCC2CC(C)(C)C12C | O=S1(=O)CC2C=CCNC21 | 201.247 | 47.5918 | -0.2246 | 3 | 0 | 24 | 54.45 |
N=CN(C=N)C1=NSC2=C1CCC2 | N=CN(C=N)c1nsc2c1CCC2 | false | CCC(CC)C1CCC2CCCC21 | c1nsc2c1CCC2 | 194.263 | 54.1854 | 1.65234 | 4 | 2 | 23 | 63.83 |
CC=CC1=NSN=C1OCC#CC | CC#CCOc1nsnc1C=CC | false | CCCCCC1CCCC1CCC | c1cnsn1 | 194.259 | 53.562 | 1.9733 | 4 | 0 | 23 | 35.01 |
ClC1=C2NCCN2C2=C1NC(=O)O2 | O=c1[nH]c2c(Cl)c3n(c2o1)CCN3 | false | CC1CC2C(C)C3CCCC3C2C1 | O=c1[nH]c2cc3n(c2o1)CCN3 | 199.597 | 48.3244 | 1.0015 | 4 | 2 | 19 | 62.96 |
CCN=C1SC(C)=C2CCC=CN12 | CCN=c1sc(C)c2n1C=CCC2 | false | CCCC1CC(C)C2CCCCC12 | N=c1scc2n1C=CCC2 | 194.303 | 56.801 | 2.19552 | 3 | 0 | 27 | 17.29 |
O=CC12C(CN1C=CS2(=O)=O)C#C | C#CC1CN2C=CS(=O)(=O)C12C=O | false | CCC1CC2CCC(C)(C)C12CC | O=S1(=O)C=CN2CCC21 | 197.215 | 45.8838 | -0.6538 | 4 | 0 | 20 | 54.45 |
NC1C=NOCC1C1=C(O)SC=C1 | NC1C=NOCC1c1ccsc1O | false | CC1CCCCC1C1CCCC1C | C1=NOCC(c2ccsc2)C1 | 198.247 | 51.1442 | 0.8806 | 5 | 2 | 23 | 67.84 |
CCC1(CNC(N)=S)OCC1(C)O | CCC1(CNC(N)=S)OCC1(C)O | true | CCC1(CCC(C)C)CCC1(C)C | C1COC1 | 204.295 | 54.3859 | -0.2504 | 3 | 3 | 29 | 67.51 |
CC1=C2C(CC(O)S2(=O)=O)=CC1=C | C=C1C=C2CC(O)S(=O)(=O)C2=C1C | false | CC1CC2CC(C)C(C)(C)C2C1C | C=C1C=C2CCS(=O)(=O)C2=C1 | 198.243 | 49.4666 | 0.8935 | 3 | 1 | 23 | 54.37 |
CC(C#N)C1=NC=C(CCC=C)S1 | C=CCCc1cnc(C(C)C#N)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1cscn1 | 192.287 | 54.66 | 2.88878 | 3 | 0 | 25 | 36.68 |
ClC1=C2COC=COC=CN2C=C1 | Clc1ccn2c1COC=COC=C2 | false | CC1CCC2CCCCCCCC12 | C1=COCc2cccn2C=CO1 | 197.621 | 49.786 | 2.5877 | 3 | 0 | 21 | 23.39 |
CC1CC1N1OCCN(C)NC1=S | CC1CC1N1OCCN(C)NC1=S | true | CC1CCCC(C2CC2C)C(C)C1 | S=C1NNCCON1C1CC1 | 201.295 | 53.7237 | 0.3633 | 3 | 1 | 28 | 27.74 |
O=C1CNN=CC=CC2=C1SC=C2 | O=C1CNN=CC=Cc2ccsc21 | false | CC1CCCCCCC2CCCC12 | O=C1CNN=CC=Cc2ccsc21 | 192.243 | 54.1782 | 1.533 | 4 | 1 | 21 | 41.46 |
CCC(OC)=CCS(=O)(=O)CC#C | C#CCS(=O)(=O)CC=C(CC)OC | false | CCCC(C)(C)CCC(CC)CC | 202.275 | 52.8698 | 0.9747 | 3 | 0 | 27 | 43.37 | |
CC1=C(SC(CN)=N1)C(CO)CO | Cc1nc(CN)sc1C(CO)CO | false | CCC1CC(C)C(C(CC)CC)C1 | c1cscn1 | 202.279 | 51.655 | -0.02158 | 5 | 3 | 27 | 79.37 |
CC1=C(C=CC(N)CO)C(N)=CS1 | Cc1scc(N)c1C=CC(N)CO | false | CCC(C)CCC1C(C)CCC1C | c1ccsc1 | 198.291 | 57.5636 | 0.97152 | 4 | 3 | 27 | 72.27 |
OCC1NC2(CNC1C2)S(O)(=O)=O | O=S(=O)(O)C12CNC(C1)C(CO)N2 | false | CCC1CC2(C(C)(C)C)CCC1C2 | C1NC2CNC1C2 | 208.239 | 44.6968 | -2.1035 | 5 | 4 | 25 | 98.66 |
CC1=C(Cl)C(C=C)=CN(C=O)C1=N | C=Cc1cn(C=O)c(=N)c(C)c1Cl | false | CCC1CC(CC)C(C)C(C)C1C | N=c1cccc[nH]1 | 196.637 | 52.2732 | 1.61069 | 3 | 1 | 22 | 45.85 |
CC1=C(CCOC=C1)C1=CC=CS1 | CC1=C(c2cccs2)CCOC=C1 | false | CC1CCCCCC1C1CCCC1 | C1=COCCC(c2cccs2)=C1 | 192.283 | 56.622 | 3.4556 | 2 | 0 | 25 | 9.23 |
CC=C1C2(CO2)C(C)(C)OS1(=O)=O | CC=C1C2(CO2)C(C)(C)OS1(=O)=O | true | CCC1C(C)(C)CC(C)(C)C12CC2 | C=C1C2(CO2)COS1(=O)=O | 204.247 | 46.5238 | 0.7978 | 4 | 0 | 25 | 55.9 |
COC1=NC=C(S1)C=CC(C)C#N | COc1ncc(C=CC(C)C#N)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1cscn1 | 194.259 | 52.477 | 2.32458 | 4 | 0 | 23 | 45.91 |
CC=CCCC1=NC=C(S1)C1CC1 | CC=CCCc1ncc(C2CC2)s1 | false | CCCCCC1CCC(C2CC2)C1 | c1ncc(C2CC2)s1 | 193.315 | 57.224 | 3.5292 | 2 | 0 | 28 | 12.89 |
OC=C1C=C(O)C(O)C2=C1SC=C2 | OC=C1C=C(O)C(O)c2ccsc21 | false | CCC1CC(C)C(C)C2CCCC12 | C=C1C=CCc2ccsc21 | 196.227 | 50.5964 | 2.1359 | 4 | 3 | 21 | 60.69 |
ClC1=CSN=C1ON=C(C=C)C=C | C=CC(C=C)=NOc1nscc1Cl | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 214.677 | 55.581 | 2.9033 | 4 | 0 | 20 | 34.48 |
CNC(=S)N1CC(OC1=C)C(N)=O | C=C1OC(C(N)=O)CN1C(=S)NC | false | CCC(C)C1CC(C(C)C)CC1C | C=C1NCCO1 | 201.251 | 51.5711 | -0.852 | 3 | 2 | 24 | 67.59 |
CC1=C(Cl)C2=C(N1O)C(CO2)=NN | Cc1c(Cl)c2c(n1O)C(=NN)CO2 | false | CCC1CCC2C(C)C(C)C(C)C12 | N=C1COc2cc[nH]c21 | 201.613 | 47.5829 | 0.74242 | 5 | 2 | 21 | 72.77 |
CN=C1SN2C=CC(=O)C=CC2=N1 | CN=c1nc2ccc(=O)ccn2s1 | false | CCC1CC2CCC(C)CCC2C1 | N=c1nc2ccc(=O)ccn2s1 | 193.231 | 50.826 | 0.2865 | 5 | 0 | 20 | 46.73 |
COC1=NC(N)=C(CCCC=O)S1 | COc1nc(N)c(CCCC=O)s1 | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 200.263 | 52.0804 | 1.2555 | 5 | 1 | 25 | 65.21 |
CC1CC2CC(N1)C2C1=CSC=C1 | CC1CC2CC(N1)C2c1ccsc1 | false | CC1CC2CC(C1)C2C1CCCC1 | c1cc(C2C3CCNC2C3)cs1 | 193.315 | 56.1697 | 2.602 | 2 | 1 | 28 | 12.03 |
CC1CC(C)(C1C=O)C1=CSN=N1 | CC1CC(C)(c2csnn2)C1C=O | false | CCC1C(C)CC1(C)C1CCCC1 | c1snnc1C1CCC1 | 196.275 | 50.596 | 1.6507 | 4 | 0 | 25 | 42.85 |
C=CN1SC2=C(C3NC3C2=O)C1=N | C=Cn1sc2c(c1=N)C1NC1C2=O | false | CCC1CC2C(C)C3CC3C2C1C | N=c1[nH]sc2c1C1NC1C2=O | 193.231 | 48.5459 | 0.33877 | 5 | 2 | 20 | 67.79 |
CC12CCC1(C)S(=O)(=O)NN=C2N | CC12CCC1(C)S(=O)(=O)NN=C2N | true | CC1CCC(C)(C)C2(C)CCC12C | O=S1(=O)NN=CC2CCC21 | 203.267 | 49.4239 | -0.2496 | 4 | 2 | 26 | 84.55 |
CC12CC(C1O)C1=CSN=C1CO2 | CC12CC(c3csnc3CO1)C2O | false | CC1C2CC1(C)CCC1CCCC12 | c1snc2c1C1CC(C1)OC2 | 197.259 | 48.6728 | 1.2802 | 4 | 1 | 24 | 42.35 |
CC(=O)S(=O)(=O)C(=C)C1=CN=NS1 | C=C(c1cnns1)S(=O)(=O)C(C)=O | false | CC(C)C(C)(C)C(C)C1CCCC1 | c1csnn1 | 218.259 | 48.5438 | 0.4701 | 6 | 0 | 19 | 76.99 |
CC1=CC2N(CC2=O)S(=O)(=O)C1=C | C=C1C(C)=CC2C(=O)CN2S1(=O)=O | false | CC1CC2C1CC(C)C(C)C2(C)C | C=C1C=CC2C(=O)CN2S1(=O)=O | 199.231 | 47.3178 | 0.0431 | 3 | 0 | 22 | 54.45 |
CC1CCCNC2=C(N1)C(C)=CS2 | Cc1csc2c1NC(C)CCCN2 | false | CC1CCCCC2CCC(C)C2C1 | c1cc2c(s1)NCCCCN2 | 196.319 | 59.8644 | 3.06262 | 3 | 2 | 29 | 24.06 |
NC1CS(=O)(=O)ON2C=C(Cl)C=C12 | NC1CS(=O)(=O)On2cc(Cl)cc21 | false | CC1CC2CC(C)(C)CC(C)C2C1 | O=S1(=O)CCc2cccn2O1 | 222.653 | 46.7372 | -0.0867 | 5 | 1 | 20 | 74.32 |
CON1SC(CON=CC)=CC1=O | CC=NOCc1cc(=O)n(OC)s1 | false | CCCCCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 202.235 | 50.038 | 0.4905 | 6 | 0 | 23 | 52.82 |
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