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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1CC(=CN(C)C1=S)C(N)=O | CCN1CC(C(N)=O)=CN(C)C1=S | false | CCC1CC(C(C)C)CC(C)C1C | S=C1NC=CCN1 | 199.279 | 54.8854 | -0.0922 | 2 | 1 | 26 | 49.57 |
CN=C(C1NCS1(=O)=O)N1CC1C | CN=C(C1NCS1(=O)=O)N1CC1C | true | CCC(C1CC1C)C1CCC1(C)C | N=C(C1NCS1(=O)=O)N1CC1 | 203.267 | 50.2375 | -0.9796 | 4 | 1 | 26 | 61.54 |
CC1COCC2NC2S(=O)(=O)C1=O | CC1COCC2NC2S(=O)(=O)C1=O | true | CC1CCCC2CC2C(C)(C)C1C | O=C1CCOCC2NC2S1(=O)=O | 205.235 | 44.6215 | -1.108 | 5 | 1 | 24 | 82.38 |
CN1CC2(CC2CS1(=O)=O)NC=O | CN1CC2(NC=O)CC2CS1(=O)=O | false | CCCC12CC(C)C(C)(C)CC1C2 | O=S1(=O)CC2CC2CN1 | 204.251 | 46.4545 | -1.2337 | 3 | 1 | 25 | 66.48 |
CC12CC(O)C=C1N(C=C)C(=S)N2 | C=CN1C(=S)NC2(C)CC(O)C=C12 | false | CCC1C(C)CC2(C)CC(C)CC12 | S=C1NC2=CCCC2N1 | 196.275 | 54.8815 | 0.7272 | 2 | 2 | 25 | 35.5 |
CC(=C)NC(=N)C1=NC=C(S1)C=O | C=C(C)NC(=N)c1ncc(C=O)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cscn1 | 195.247 | 52.2799 | 1.40417 | 4 | 2 | 22 | 65.84 |
CC1=CC=C2N1SC1=C2C(N)=NN1 | Cc1ccc2c3c(N)n[nH]c3sn12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2c3cn[nH]c3sn2c1 | 192.247 | 54.0751 | 1.76772 | 4 | 2 | 21 | 59.11 |
CCCC1=C(C)NSC1=NCC=C | C=CCN=c1s[nH]c(C)c1CCC | false | CCCCC1CCC(C)C1CCC | N=c1cc[nH]s1 | 196.319 | 58.0287 | 2.42382 | 2 | 1 | 29 | 28.15 |
COCC1=CC2=C(S1)C1OCC1C2 | COCc1cc2c(s1)C1OCC1C2 | false | CCCC1CC2CC3CCC3C2C1 | c1cc2c(s1)C1OCC1C2 | 196.271 | 50.919 | 2.1381 | 3 | 0 | 25 | 18.46 |
NC(=N)CCC1=CC(Cl)=C(S1)C=C | C=Cc1sc(CCC(=N)N)cc1Cl | false | CCC1CC(CCC(C)C)CC1C | c1ccsc1 | 214.721 | 59.6551 | 2.91307 | 2 | 2 | 24 | 49.87 |
NC1(CC1)C1OCOC2=NSC=C12 | NC1(C2OCOc3nscc32)CC1 | false | CC1(C2CCCC3CCCC32)CC1 | c1snc2c1C(C1CC1)OCO2 | 198.247 | 47.5874 | 1.042 | 5 | 1 | 23 | 57.37 |
C=COC1=NNC(C1)C1=NC=CS1 | C=COC1=NNC(c2nccs2)C1 | false | CCCC1CCC(C2CCCC2)C1 | C1=NNC(c2nccs2)C1 | 195.247 | 51.3247 | 1.6511 | 5 | 1 | 22 | 46.51 |
CNC1=CSN(N2CC(O)C2)C1=O | CNc1csn(N2CC(O)C2)c1=O | false | CCC1CCC(C2CC(C)C2)C1C | O=c1ccsn1N1CCC1 | 201.251 | 52.0835 | -0.736 | 6 | 2 | 24 | 57.5 |
CNC(COC)(COC)S(C)(=O)=O | CNC(COC)(COC)S(C)(=O)=O | true | CCCC(CC)(CCC)C(C)(C)C | 211.283 | 50.3865 | -0.7605 | 5 | 1 | 30 | 64.63 | |
CON1C=C(Cl)C(=C1)N1C=CC=C1 | COn1cc(Cl)c(-n2cccc2)c1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1ccn(-c2cc[nH]c2)c1 | 196.637 | 51.273 | 1.9906 | 3 | 0 | 22 | 19.09 |
CCCC1=NC(=CS1)C(=C)C(C)O | C=C(c1csc(CCC)n1)C(C)O | false | CCCC1CCC(C(C)C(C)C)C1 | c1cscn1 | 197.303 | 56.8238 | 2.4896 | 3 | 1 | 28 | 33.12 |
NC(=S)N1CCC=C(CC=C)C1=O | C=CCC1=CCCN(C(N)=S)C1=O | false | CCCC1CCCC(C(C)C)C1C | O=C1C=CCCN1 | 196.275 | 56.0124 | 0.9648 | 2 | 1 | 25 | 46.33 |
ON=CC1OC1C1C=NNS1(=O)=O | O=S1(=O)NN=CC1C1OC1C=NO | false | CCCC1CC1C1CCCC1(C)C | O=S1(=O)NN=CC1C1CO1 | 205.195 | 43.275 | -1.4988 | 6 | 2 | 20 | 103.65 |
CC1C(C=C)C1N(N=C)S(N)(=O)=O | C=CC1C(C)C1N(N=C)S(N)(=O)=O | false | CCC1C(C)C1C(CC)C(C)(C)C | C1CC1 | 203.267 | 51.1342 | -0.072 | 3 | 1 | 26 | 75.76 |
CC12CC(C(=O)CO1)S(=O)(=O)C2=O | CC12CC(C(=O)CO1)S(=O)(=O)C2=O | true | CC1CCC2(C)CC1C(C)(C)C2C | O=C1COC2CC1S(=O)(=O)C2=O | 204.203 | 41.6958 | -0.9419 | 5 | 0 | 21 | 77.51 |
N=C1CC2NC(=S)NCC2=CCN1 | N=C1CC2NC(=S)NCC2=CCN1 | true | CC1CCCC2CCC(C)CC2C1 | N=C1CC2NC(=S)NCC2=CCN1 | 196.279 | 55.9538 | -0.27033 | 2 | 4 | 25 | 59.94 |
CC1CC1OC1=C(CC=O)C=CS1 | CC1CC1Oc1sccc1CC=O | false | CCCC1CCCC1CC1CC1C | c1csc(OC2CC2)c1 | 196.271 | 52.284 | 2.2767 | 3 | 0 | 25 | 26.3 |
COCCN1CC2=CC(Cl)=CC=C12 | COCCN1Cc2cc(Cl)ccc21 | false | CCCCC1CC2CC(C)CCC12 | c1ccc2c(c1)CN2 | 197.665 | 54.378 | 2.3064 | 2 | 0 | 25 | 12.47 |
CNC(C)C1C(CS1(=O)=O)ON=C | C=NOC1CS(=O)(=O)C1C(C)NC | false | CCCC1CC(C)(C)C1C(C)CC | O=S1(=O)CCC1 | 206.267 | 50.5185 | -0.6079 | 5 | 1 | 27 | 67.76 |
NS(=O)(=O)C1=C2NCC=C2C(=C)O1 | C=c1oc(S(N)(=O)=O)c2c1=CCN2 | false | CC1CC(C(C)(C)C)C2CCCC12 | C=c1occ2c1=CCN2 | 200.219 | 47.8079 | -1.4567 | 4 | 2 | 21 | 85.33 |
CN(C=O)C(=S)NNC(C)(C)C=C | C=CC(C)(C)NNC(=S)N(C)C=O | false | CCC(C)C(C)CCC(C)(C)CC | 201.295 | 56.9724 | 0.4183 | 3 | 2 | 28 | 44.37 | |
CC(O)(CN)C1=COC2=C1SN=C2 | CC(O)(CN)c1coc2cnsc12 | false | CCC(C)(C)C1CCC2CCCC21 | c1cc2sncc2o1 | 198.247 | 50.5112 | 1.0555 | 5 | 2 | 23 | 72.28 |
CC12CN(C1)CC1=C(NC(=O)S1)N2 | CC12CN(Cc3sc(=O)[nH]c3N1)C2 | false | CC1CC2CC3CC(C)(C3)CC2C1 | O=c1[nH]c2c(s1)CN1CC(C1)N2 | 197.263 | 52.2444 | 0.4362 | 4 | 2 | 24 | 48.13 |
OCCCC1=NSC=C1CON=C | C=NOCc1csnc1CCCO | false | CCCCC1CCCC1CCCC | c1cnsc1 | 200.263 | 51.8588 | 1.2002 | 5 | 1 | 25 | 54.71 |
C=CCN=C1CC(NC(=S)N1)C=O | C=CCN=C1CC(C=O)NC(=S)N1 | false | CCCCC1CC(C)CC(CC)C1 | N=C1CCNC(=S)N1 | 197.263 | 55.8374 | 0.0062 | 3 | 2 | 24 | 53.49 |
CN1C2C3NCC1S(=O)(=O)NC23C | CN1C2C3NCC1S(=O)(=O)NC32C | false | CC1C2CCC3C1C3(C)CC2(C)C | O=S1(=O)NC2C3NCC1NC32 | 203.267 | 47.5902 | -1.71 | 4 | 2 | 26 | 61.44 |
CC1=CC(CN)(CCO1)S(N)(=O)=O | CC1=CC(CN)(S(N)(=O)=O)CCO1 | false | CCC1(C(C)(C)C)CCCC(C)C1 | C1=COCCC1 | 206.267 | 49.2186 | -0.7035 | 4 | 2 | 27 | 95.41 |
NN1C(CC(=CNC1=S)C#C)C#C | C#CC1=CNC(=S)N(N)C(C#C)C1 | false | CCC1CCC(C)C(C)C(CC)C1 | S=C1NC=CCCN1 | 191.259 | 55.9141 | -0.0408 | 2 | 2 | 22 | 41.29 |
CN1C(=C)CCNC(=S)N(O)C1=S | C=C1CCNC(=S)N(O)C(=S)N1C | false | CC1CCCC(C)C(C)C(C)C1C | C=C1CCNC(=S)NC(=S)N1 | 217.319 | 58.3442 | 0.6862 | 3 | 2 | 24 | 38.74 |
CON=C1SC=CN1C(=O)C(C)O | CON=c1sccn1C(=O)C(C)O | false | CCCC1CCCC1C(C)C(C)C | N=c1[nH]ccs1 | 202.235 | 47.1883 | 0.0327 | 6 | 1 | 23 | 63.82 |
COCS(=O)(=O)C(CCC#N)=CN | COCS(=O)(=O)C(=CN)CCC#N | false | CCCCC(CC)C(C)(C)CCC | 204.251 | 47.9132 | 0.10898 | 5 | 1 | 25 | 93.18 | |
NC1CC2=C(SC=N2)C1S(O)(=O)=O | NC1Cc2ncsc2C1S(=O)(=O)O | false | CC1CC2CCCC2C1C(C)(C)C | c1nc2c(s1)CCC2 | 220.275 | 48.083 | -0.0446 | 5 | 2 | 21 | 93.28 |
C=C(C=O)C1=CC(CCC#C)=CS1 | C#CCCc1csc(C(=C)C=O)c1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 190.267 | 56.571 | 2.526 | 2 | 0 | 23 | 17.07 |
CCC1=C2OS(=O)(=O)C=C2COC1 | CCC1=C2OS(=O)(=O)C=C2COC1 | true | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)C=C2COCC=C2O1 | 202.231 | 46.2238 | 0.9246 | 4 | 0 | 23 | 52.6 |
CC(CC#C)C(O)(CN)S(N)(=O)=O | C#CCC(C)C(O)(CN)S(N)(=O)=O | false | CCCC(C)C(C)(CC)C(C)(C)C | 206.267 | 49.7254 | -1.4184 | 4 | 3 | 27 | 106.41 | |
CS(=O)(=O)C1=CC=C(C=O)C1C=C | C=CC1C(C=O)=CC=C1S(C)(=O)=O | false | CCC1CCC(C(C)(C)C)C1CC | C1=CCC=C1 | 198.243 | 50.7608 | 0.856 | 3 | 0 | 23 | 51.21 |
O=S1(=O)NC2C3C2C2(CCC3C2)N1 | O=S1(=O)NC2C3C4CCC(C4)(N1)C23 | false | CC1(C)CC2C3C4CCC(C4)(C1)C23 | O=S1(=O)NC2C3C4CCC(C4)(N1)C23 | 200.263 | 46.0312 | -0.4089 | 2 | 2 | 25 | 58.2 |
CS(=O)(=O)NC1=NC(=C)C=NOC1 | C=C1C=NOCC(NS(C)(=O)=O)=N1 | false | CC1CCCCC(CC(C)(C)C)C1 | C=C1C=NOCC=N1 | 203.223 | 48.9985 | -0.5362 | 5 | 1 | 22 | 80.12 |
CC1CN2NC(=O)SC2=NC1C=C | C=CC1N=C2SC(=O)NN2CC1C | false | CCC1CC2CC(C)CC2CC1C | O=C1NN2CCCN=C2S1 | 197.263 | 53.4127 | 1.2201 | 4 | 1 | 24 | 44.7 |
CNC(C1C=CC(N)=N1)S(N)(=O)=O | CNC(C1C=CC(N)=N1)S(N)(=O)=O | true | CCC(C1CCC(C)C1)C(C)(C)C | C1=CCN=C1 | 204.255 | 50.5053 | -1.884 | 5 | 3 | 25 | 110.57 |
CCNN1CC=C(C)CCNC1=S | CCNN1CC=C(C)CCNC1=S | true | CCCC1CCC(C)CCCC1C | S=C1NCC=CCCN1 | 199.323 | 59.3574 | 1.0374 | 2 | 2 | 30 | 27.3 |
COC=CC1CC(C)C2=C1SC=C2 | COC=CC1CC(C)c2ccsc21 | false | CCCCC1CC(C)C2CCCC12 | c1cc2c(s1)CCC2 | 194.299 | 56.241 | 3.499 | 2 | 0 | 27 | 9.23 |
COS(=O)(=O)CC1CC2CN2C=N1 | COS(=O)(=O)CC1CC2CN2C=N1 | true | CCC(C)(C)CC1CCC2CC2C1 | C1=NCCC2CN12 | 204.251 | 48.1868 | -0.5526 | 5 | 0 | 25 | 58.74 |
NC(=O)C1NS(=O)(=O)C2CC12C#C | C#CC12CC1S(=O)(=O)NC2C(N)=O | false | CCC12CC1C(C)(C)CC2C(C)C | O=S1(=O)NCC2CC21 | 200.219 | 44.7089 | -1.8348 | 3 | 2 | 21 | 89.26 |
CC(NC(=O)C(C)=C)C1=NSN=C1 | C=C(C)C(=O)NC(C)c1cnsn1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1cnsn1 | 197.263 | 51.2807 | 1.2914 | 4 | 1 | 24 | 54.88 |
OC1=C(SC=C1)N=CN1C=CC=C1 | Oc1ccsc1N=Cn1cccc1 | false | CC1CCCC1CCC1CCCC1 | C(=Nc1cccs1)n1cccc1 | 192.243 | 53.9658 | 2.4633 | 4 | 1 | 21 | 37.52 |
CON(C)C(C=CS(C)(=O)=O)=NC | CN=C(C=CS(C)(=O)=O)N(C)OC | false | CCC(C)C(CC)CCC(C)(C)C | 206.267 | 52.1148 | 0.0662 | 4 | 0 | 27 | 58.97 | |
CC12CC(NN=C1)C(C=O)S2(=O)=O | CC12C=NNC(C1)C(C=O)S2(=O)=O | false | CCC1C2CCCC(C)(C2)C1(C)C | O=S1(=O)CC2CC1C=NN2 | 202.235 | 47.2095 | -0.9113 | 5 | 1 | 23 | 75.6 |
CCC(C)CN=C1SNC=C1OC | CCC(C)CN=c1s[nH]cc1OC | false | CCC(C)CCC1CCCC1CC | N=c1cc[nH]s1 | 200.307 | 55.1067 | 2.0316 | 3 | 1 | 29 | 37.38 |
CNC1C2=CC(=O)OC2CS1(=O)=O | CNC1C2=CC(=O)OC2CS1(=O)=O | true | CCC1C2CC(C)CC2CC1(C)C | O=C1C=C2CS(=O)(=O)CC2O1 | 203.219 | 44.5975 | -1.1879 | 5 | 1 | 22 | 72.47 |
CC1C(C2COS(=O)(=O)C2C)N1C | CC1C(C2COS(=O)(=O)C2C)N1C | true | CC1C(C)C1C1CCC(C)(C)C1C | O=S1(=O)CC(C2CN2)CO1 | 205.279 | 48.8368 | 0.0536 | 4 | 0 | 28 | 46.38 |
C=C(C1=CN=NS1)C1(CC1)NC=O | C=C(c1cnns1)C1(NC=O)CC1 | false | CCCC1(C(C)C2CCCC2)CC1 | C=C(c1cnns1)C1CC1 | 195.247 | 50.1077 | 0.8299 | 4 | 1 | 22 | 54.88 |
O=CCOC1CCNNS(=O)(=O)C1 | O=CCOC1CCNNS(=O)(=O)C1 | true | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)CCCCNN1 | 208.239 | 45.3462 | -1.6018 | 5 | 2 | 25 | 84.5 |
CC1(O)CC(=O)CC1NS(N)(=O)=O | CC1(O)CC(=O)CC1NS(N)(=O)=O | true | CC1CC(CC(C)(C)C)C(C)(C)C1 | O=C1CCCC1 | 208.239 | 44.8957 | -1.738 | 4 | 3 | 25 | 109.49 |
CCN1NC2CC2C(=O)N(N)C1=S | CCN1NC2CC2C(=O)N(N)C1=S | true | CCC1CC2CC2C(C)C(C)C1C | O=C1NC(=S)NNC2CC12 | 200.267 | 51.0421 | -0.7978 | 4 | 2 | 25 | 61.6 |
COC1C(CC1(C)O)C1=CSC=N1 | COC1C(c2cscn2)CC1(C)O | false | CCC1C(C2CCCC2)CC1(C)C | c1nc(C2CCC2)cs1 | 199.275 | 50.8928 | 1.3964 | 4 | 1 | 26 | 42.35 |
CC=CCC1(N)COS(=O)(=O)C1C | CC=CCC1(N)COS(=O)(=O)C1C | true | CCCCC1(C)CCC(C)(C)C1C | O=S1(=O)CCCO1 | 205.279 | 50.6832 | 0.3986 | 4 | 1 | 28 | 69.39 |
CCC1=C2C(=CS1)N=NN=CC2=O | CCc1scc2nnncc(=O)c12 | false | CCC1CCC2CCCCC(C)C12 | O=c1cnnnc2cscc12 | 193.231 | 50.858 | 1.0089 | 5 | 0 | 20 | 55.74 |
CN1CC2=CC3=C(C)SC=C3C=C12 | Cc1scc2cc3c(cc12)CN3C | false | CC1CCC2CC3C(C)CC3CC12 | c1scc2cc3c(cc12)CN3 | 189.283 | 58.669 | 3.15952 | 2 | 0 | 24 | 3.24 |
CN1CCNC2=C(SC=N2)C1(C)C | CN1CCNc2ncsc2C1(C)C | false | CC1CCCC2CCCC2C1(C)C | c1nc2c(s1)CNCCN2 | 197.307 | 56.2597 | 1.7355 | 4 | 1 | 28 | 28.16 |
CN1C2CS(=O)(=O)N(O)C2=CC1=N | CN1C(=N)C=C2C1CS(=O)(=O)N2O | false | CC1CC2C(CC(C)(C)C2C)C1C | N=C1C=C2NS(=O)(=O)CC2N1 | 203.223 | 44.773 | -0.80383 | 4 | 2 | 22 | 84.7 |
O=CNC1=CN(C=O)C2=CSN=C12 | O=CNc1cn(C=O)c2csnc12 | false | CCCC1CC(CC)C2CCCC12 | c1cc2nscc2[nH]1 | 195.203 | 49.4452 | 0.7044 | 5 | 1 | 18 | 63.99 |
CCC1=CC(=O)N2SC(C=C12)=NN | CCC1=CC(=O)n2sc(=NN)cc21 | false | CCC1CC2C(C)CC(CC)C2C1 | N=c1cc2n(s1)C(=O)C=C2 | 195.247 | 50.9539 | 0.7712 | 5 | 1 | 22 | 60.38 |
CC1CON=C2SC=C(C=O)N2N1 | CC1CON=C2SC=C(C=O)N2N1 | true | CCC1CCC2CCCC(C)CC12 | C1=CN2NCCON=C2S1 | 199.235 | 49.5617 | 0.2698 | 6 | 1 | 22 | 53.93 |
NC(=S)N1C(C=O)C1C1=CC=CC1 | NC(=S)N1C(C=O)C1C1=CC=CC1 | true | CCC1C(C(C)C)C1C1CCCC1 | C1=CCC(C2CN2)=C1 | 194.259 | 54.1044 | 0.368 | 2 | 1 | 23 | 46.1 |
NC(=S)N1C(O)=CC2=CN=NC=C12 | NC(=S)n1c(O)cc2cnncc21 | false | CC(C)C1C(C)CC2CCCCC21 | c1cc2cnncc2[nH]1 | 194.219 | 51.3762 | 0.2286 | 5 | 2 | 19 | 76.96 |
S=C1NCCC2(CO2)CCC=NN1 | S=C1NCCC2(CCC=NN1)CO2 | false | CC1CCCCCC2(CCC1)CC2 | S=C1NCCC2(CCC=NN1)CO2 | 199.279 | 54.7624 | 0.3892 | 3 | 2 | 26 | 48.95 |
CC1=CSC2=C1CC1(C)CCN1C2 | Cc1csc2c1CC1(C)CCN1C2 | false | CC1CCC2CC3CCC3(C)CC12 | c1cc2c(s1)CN1CCC1C2 | 193.315 | 56.192 | 2.57702 | 2 | 0 | 28 | 3.24 |
CN(CC1CC1(C)C)C1=NN=NS1 | CN(CC1CC1(C)C)c1nnns1 | false | CC(CC1CC1(C)C)C1CCCC1 | C1CC1CNc1nnns1 | 198.295 | 52.862 | 1.4154 | 5 | 0 | 27 | 41.91 |
OC1CC1C1=C(Cl)C(CC#C)=CO1 | C#CCc1coc(C2CC2O)c1Cl | false | CCCC1CCC(C2CC2C)C1C | c1coc(C2CC2)c1 | 196.633 | 49.6198 | 1.9569 | 2 | 1 | 22 | 33.37 |
CN=C1NCC=C2N1OCS2(=O)=O | CN=C1NCC=C2N1OCS2(=O)=O | true | CCC1CCCC2C1CCC2(C)C | N=C1NCC=C2N1OCS2(=O)=O | 203.223 | 46.1555 | -0.9637 | 4 | 1 | 22 | 71 |
CC(O)(C=CC1=CSN=N1)C=NO | CC(O)(C=Cc1csnn1)C=NO | false | CCCC(C)(C)CCC1CCCC1 | c1csnn1 | 199.235 | 49.8453 | 0.7623 | 6 | 2 | 22 | 78.6 |
CNC(=S)NC(=C)C1CC(O1)C#C | C#CC1CC(C(=C)NC(=S)NC)O1 | false | CCC(C)CC(C)C1CC(CC)C1 | C1COC1 | 196.275 | 56.0444 | 0.3847 | 2 | 2 | 25 | 33.29 |
CC(C)OC=CN1C=NSC1=NN | CC(C)OC=Cn1cnsc1=NN | false | CCC1CCCC1CCCC(C)C | N=c1[nH]cns1 | 200.267 | 51.4054 | 0.5722 | 6 | 1 | 25 | 65.43 |
O=S1(=O)NOCC11CN1CCC#N | N#CCCN1CC12CONS2(=O)=O | false | CCCCC1CC12CCCC2(C)C | O=S1(=O)NOCC12CN2 | 203.223 | 42.5415 | -1.22342 | 5 | 1 | 22 | 82.2 |
CNN1C2C(C)CC(NC1=S)C2N | CNN1C(=S)NC2CC(C)C1C2N | false | CCC1C(C)CC2CC(C)C1C2C | S=C1NC2CCC(C2)N1 | 200.311 | 55.9648 | -0.5848 | 3 | 3 | 29 | 53.32 |
CC1=CC(CN)C2=C(C1)N=C(N)S2 | CC1=CC(CN)c2sc(N)nc2C1 | false | CCC1CC(C)CC2CC(C)CC12 | C1=CCc2scnc2C1 | 195.291 | 55.7828 | 1.27 | 4 | 2 | 26 | 64.93 |
CCCC(C#C)=C(C)NC(=S)NN | C#CC(CCC)=C(C)NC(=S)NN | false | CCCC(CC)C(C)CC(C)CC | 197.307 | 59.4978 | 1.0315 | 2 | 3 | 28 | 50.08 | |
CC(=N)N1SC=C(C(C)=CO)C1=N | CC(=N)n1scc(C(C)=CO)c1=N | false | CCC(C)C1CCC(C(C)C)C1C | N=c1ccs[nH]1 | 197.263 | 53.2422 | 1.79314 | 5 | 3 | 24 | 72.86 |
O=C1NSC(=N1)C1C=CC=NN=C1 | O=c1nc(C2C=CC=NN=C2)s[nH]1 | false | CC1CCC(C2CCCCCC2)C1 | O=c1nc(C2C=CC=NN=C2)s[nH]1 | 194.219 | 51.5997 | 0.5414 | 5 | 1 | 19 | 70.47 |
OCC=C(C=O)N1CC(=C)NC1=S | C=C1CN(C(C=O)=CCO)C(=S)N1 | false | CCCC(CC)C1CC(C)CC1C | C=C1CNC(=S)N1 | 198.247 | 52.8125 | -0.2347 | 3 | 2 | 23 | 52.57 |
CN1C=CC2=C1SC=C2OC(N)=O | Cn1ccc2c(OC(N)=O)csc21 | false | CC(C)CC1CCC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 196.231 | 51.0074 | 1.6973 | 4 | 1 | 21 | 57.25 |
O=CC(=CNC1=CC=CS1)C1CC1 | O=CC(=CNc1cccs1)C1CC1 | false | CCC(CCC1CCCC1)C1CC1 | C(=CC1CC1)Nc1cccs1 | 193.271 | 54.8127 | 2.6528 | 3 | 1 | 24 | 29.1 |
CCCC1C2NC(C)C1(O)S2(=O)=O | CCCC1C2NC(C)C1(O)S2(=O)=O | true | CCCC1C2CC(C)C1(C)C2(C)C | O=S1(=O)C2CNC1C2 | 205.279 | 48.6533 | -0.1625 | 4 | 2 | 28 | 66.4 |
CC1(COCCC2NC12)S(N)(=O)=O | CC1(S(N)(=O)=O)COCCC2NC21 | false | CC(C)(C)C1(C)CCCCC2CC21 | C1CC2NC2CCO1 | 206.267 | 47.6599 | -1.2057 | 4 | 2 | 27 | 91.33 |
ONS(=O)(=O)C(=C)N1CCCC1=O | C=C(N1CCCC1=O)S(=O)(=O)NO | false | CCC(C)(C)C(C)C1CCCC1C | O=C1CCCN1 | 206.223 | 43.929 | -0.6114 | 4 | 2 | 23 | 86.71 |
CNC12COC1C(C)NNS2(=O)=O | CNC12COC1C(C)NNS2(=O)=O | true | CCC12CCC1C(C)CCC2(C)C | O=S1(=O)NNCC2OCC21 | 207.255 | 46.1839 | -1.873 | 5 | 3 | 26 | 79.46 |
OC1C2=NNCCC2=NOS1(=O)=O | O=S1(=O)ON=C2CCNN=C2C1O | false | CC1C2CCCCC2CCC1(C)C | O=S1(=O)CC2=NNCCC2=NO1 | 205.195 | 43.5013 | -1.6299 | 7 | 2 | 20 | 100.35 |
CC1C2NC(C#CC#N)C1S2(=O)=O | CC1C2NC(C#CC#N)C1S2(=O)=O | true | CCCCC1CC2C(C)C1C2(C)C | O=S1(=O)C2CNC1C2 | 196.231 | 45.9725 | -0.75562 | 4 | 1 | 21 | 69.96 |
C=C1CN(N=CCC2CN2)C(=S)N1 | C=C1CN(N=CCC2CN2)C(=S)N1 | true | CC1CC(C)C(CCCC2CC2)C1 | C=C1CN(N=CCC2CN2)C(=S)N1 | 196.279 | 56.4794 | 0.0379 | 3 | 2 | 25 | 49.57 |
CC1CC=C(CN1)OS(=O)(=O)C=O | CC1CC=C(OS(=O)(=O)C=O)CN1 | false | CCC(C)(C)CC1CCC(C)CC1 | C1=CCNCC1 | 205.235 | 46.92 | -0.2113 | 5 | 1 | 24 | 72.47 |
CC=C(C=C)C#CC1=C(C)SN=C1 | C=CC(C#Cc1cnsc1C)=CC | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 189.283 | 57.683 | 2.93532 | 2 | 0 | 24 | 12.89 |
CCC1CCCC2C1C2S(C)(=O)=O | CCC1CCCC2C1C2S(C)(=O)=O | true | CCC1CCCC2C1C2C(C)(C)C | C1CCC2CC2C1 | 202.319 | 53.2438 | 1.8557 | 2 | 0 | 31 | 34.14 |
CC1C2C(=O)C(=CN)C1(C)S2(=O)=O | CC1C2C(=O)C(=CN)C1(C)S2(=O)=O | true | CCC1C(C)C2C(C)C1(C)C2(C)C | C=C1C(=O)C2CC1S2(=O)=O | 201.247 | 47.5542 | -0.3965 | 4 | 1 | 24 | 77.23 |
OC1C2CC3C4NC(=S)NC(C12)C34 | OC1C2CC3C4NC(=S)NC(C12)C34 | true | CC1CC2C3CC4C(C)C4C(C1)C23 | S=C1NC2C3CC3CC3C(N1)C32 | 196.275 | 51.0292 | -0.5421 | 2 | 3 | 25 | 44.29 |
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