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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2CCC2C2C(O)C1S2(=O)=O | CC1C2CCC2C2C(O)C1S2(=O)=O | true | CC1C2CCC2C2C(C)C1C2(C)C | O=S1(=O)C2CC3CCC3C1C2 | 202.275 | 47.8806 | 0.1888 | 3 | 1 | 27 | 54.37 |
CCNC(CO)C1=C2CCC2=CS1 | CCNC(CO)c1scc2c1CC2 | false | CCCC(CC)C1CCC2CCC21 | c1scc2c1CC2 | 197.303 | 55.2305 | 1.4896 | 3 | 2 | 28 | 32.26 |
C=CC1=CC=C(CNC2CNC2)S1 | C=Cc1ccc(CNC2CNC2)s1 | false | CCC1CCC(CCC2CCC2)C1 | c1csc(CNC2CNC2)c1 | 194.303 | 57.9074 | 1.4525 | 3 | 2 | 27 | 24.06 |
O=C1N2SN=NC2=NCC=C1C#C | C#CC1=CCN=C2N=NSN2C1=O | false | CCC1CCCC2CCCC2C1C | O=C1C=CCN=C2N=NSN12 | 192.203 | 48.511 | 0.7732 | 5 | 0 | 17 | 57.39 |
COC12ON=CC1S(=O)(=O)C2(C)C | COC12ON=CC1S(=O)(=O)C2(C)C | true | CCC12CCCC1C(C)(C)C2(C)C | O=S1(=O)CC2ON=CC21 | 205.235 | 46.1038 | -0.0793 | 5 | 0 | 24 | 64.96 |
N=C1CCC(=O)N1S(=O)(=O)NC=O | N=C1CCC(=O)N1S(=O)(=O)NC=O | true | CCCC(C)(C)C1C(C)CCC1C | N=C1CCC(=O)N1 | 205.195 | 41.9262 | -1.42313 | 5 | 2 | 20 | 107.4 |
CC(=O)C(C)(CO)N(C=N)C(N)=S | CC(=O)C(C)(CO)N(C=N)C(N)=S | true | CCC(C(C)C)C(C)(CC)C(C)C | 203.267 | 53.5799 | -0.52093 | 4 | 3 | 26 | 90.41 | |
CC(O)(C#N)C(CS(C)(=O)=O)C=C | C=CC(CS(C)(=O)=O)C(C)(O)C#N | false | CCC(CC(C)(C)C)C(C)(C)CC | 203.263 | 49.6346 | 0.10778 | 4 | 1 | 26 | 78.16 | |
CN1C2CCCC2CNNS1(=O)=O | CN1C2CCCC2CNNS1(=O)=O | true | CC1C2CCCC2CCCC1(C)C | O=S1(=O)NNCC2CCCC2N1 | 205.283 | 48.9502 | -0.5605 | 3 | 2 | 28 | 61.44 |
CC(CC1CN1)CC(=C)S(C)(=O)=O | C=C(CC(C)CC1CN1)S(C)(=O)=O | false | CC(CC1CC1)CC(C)C(C)(C)C | C1CN1 | 203.307 | 54.1725 | 0.9328 | 3 | 1 | 30 | 56.08 |
OS(=O)(=O)C12C(CC3CN13)C2C=C | C=CC1C2CC3CN3C12S(=O)(=O)O | false | CCC1C2CC3CC3C12C(C)(C)C | C1C2CC2N2CC12 | 201.247 | 46.5676 | 0.0904 | 3 | 1 | 24 | 57.38 |
CCC=CC(C(=C)CO)S(C)(=O)=O | C=C(CO)C(C=CCC)S(C)(=O)=O | false | CCCCC(C(C)CC)C(C)(C)C | 204.291 | 54.2886 | 0.9143 | 3 | 1 | 29 | 54.37 | |
ONC(=S)N1CC2(CCC=C2)C=C1 | ONC(=S)N1C=CC2(C=CCC2)C1 | false | CCC(C)C1CCC2(CCCC2)C1 | C1=CC2(C=CNC2)CC1 | 196.275 | 54.1732 | 1.4158 | 2 | 2 | 25 | 35.5 |
NN=CC1CC(=O)N2SC=CC2=N1 | NN=CC1CC(=O)N2SC=CC2=N1 | true | CCCC1CC(C)C2CCCC2C1 | O=C1CCN=C2C=CSN12 | 196.235 | 52.0964 | 0.1058 | 5 | 1 | 21 | 71.05 |
CS(=O)(=O)NNC1=CNC=C1C=C | C=Cc1c[nH]cc1NNS(C)(=O)=O | false | CCC1CCCC1CCC(C)(C)C | c1cc[nH]c1 | 201.251 | 52.4859 | 0.5338 | 3 | 3 | 24 | 73.99 |
C=NN1CC2(CC3CC2C3)S1(=O)=O | C=NN1CC2(CC3CC2C3)S1(=O)=O | true | CCC1CC2(CC3CC2C3)C1(C)C | O=S1(=O)NCC12CC1CC2C1 | 200.263 | 48.7368 | 0.4161 | 3 | 0 | 25 | 49.74 |
CCCC1=NC(NC=O)=C(CN)S1 | CCCc1nc(NC=O)c(CN)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1cscn1 | 199.279 | 53.6871 | 1.1226 | 4 | 2 | 26 | 68.01 |
C=C1CC2=CSC=C2C=NNC1=N | C=C1Cc2cscc2C=NNC1=N | false | CC1CCCC2CCCC2CC1C | C=C1Cc2cscc2C=NNC1=N | 191.259 | 55.6194 | 1.76117 | 3 | 2 | 22 | 48.24 |
CC1(COC2=C1NC(=N)S2)NN=C | C=NNC1(C)COc2sc(=N)[nH]c21 | false | CCCC1(C)CCC2CC(C)CC21 | N=c1[nH]c2c(s1)OCC2 | 198.251 | 50.0561 | 0.36847 | 5 | 3 | 23 | 73.26 |
CN1CCC2(C)C1S(=O)(=O)N2N=C | C=NN1C2(C)CCN(C)C2S1(=O)=O | false | CCC1C(C)(C)C2C(C)CCC12C | O=S1(=O)NC2CCNC21 | 203.267 | 49.7478 | -0.3323 | 4 | 0 | 26 | 52.98 |
O=S1(=O)C2C3CCC11C4OC4C2C31 | O=S1(=O)C2C3CCC14C1OC1C2C34 | false | CC1(C)C2C3CCC14C1CC1C2C34 | O=S1(=O)C2C3CCC14C1OC1C2C34 | 198.243 | 43.8038 | -0.0408 | 3 | 0 | 23 | 46.67 |
O=C1NS(=O)(=O)CC2CNC1CO2 | O=C1NS(=O)(=O)CC2CNC1CO2 | true | CC1CC(C)(C)CC2CCC1CC2 | O=C1NS(=O)(=O)CC2CNC1CO2 | 206.223 | 43.4602 | -2.197 | 5 | 2 | 23 | 84.5 |
CC1(N)CNCS(=O)(=O)NCC1N | CC1(N)CNCS(=O)(=O)NCC1N | true | CC1CCC(C)(C)CCCC1(C)C | O=S1(=O)CNCCCCN1 | 208.287 | 50.36 | -2.4888 | 5 | 4 | 29 | 110.24 |
CC1CC(NC(N)=S)=CCOC=C1 | CC1C=COCC=C(NC(N)=S)C1 | false | CC(C)CC1CCCCCC(C)C1 | C1=CCOC=CCC1 | 198.291 | 56.8771 | 1.2736 | 2 | 2 | 27 | 47.28 |
CCOCC1=C2CCNC2=C(C)S1 | CCOCc1sc(C)c2c1CCN2 | false | CCCCC1CC(C)C2CCCC12 | c1scc2c1CCN2 | 197.303 | 56.5797 | 2.56102 | 3 | 1 | 28 | 21.26 |
CC1COC2(CC1NS2(=O)=O)C#C | C#CC12CC(NS1(=O)=O)C(C)CO2 | false | CCC12CCC(C)C(CC1(C)C)C2 | O=S1(=O)NC2CCOC1C2 | 201.247 | 47.1405 | -0.3261 | 3 | 1 | 24 | 55.4 |
O=S1(=O)NCC(C=NN=CC#N)=C1 | N#CC=NN=CC1=CS(=O)(=O)NC1 | false | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 198.207 | 47.6025 | -0.61652 | 5 | 1 | 19 | 94.68 |
CC#CC(C=C)C1=C(CN)N=CS1 | C=CC(C#CC)c1scnc1CN | false | CCCC(CC)C1CCCC1CC | c1cscn1 | 192.287 | 56.3934 | 1.8947 | 3 | 1 | 25 | 38.91 |
COC=C1CC2C(O)C(C1)S2(=O)=O | COC=C1CC2C(O)C(C1)S2(=O)=O | true | CCCC1CC2C(C)C(C1)C2(C)C | C=C1CC2CC(C1)S2(=O)=O | 204.247 | 46.8286 | -0.163 | 4 | 1 | 25 | 63.6 |
COC1=C(OCC2CCN2)SN=N1 | COc1nnsc1OCC1CCN1 | false | CCC1CCCC1CCC1CCC1 | c1nnsc1OCC1CCN1 | 201.251 | 48.3637 | 0.2874 | 6 | 1 | 24 | 56.27 |
CC1=C(C)C2=C(N1)SC1=C2NC=C1 | Cc1[nH]c2sc3cc[nH]c3c2c1C | false | CC1CC2CC3CCCC3C2C1C | c1cc2c([nH]1)sc1cc[nH]c12 | 190.271 | 57.5064 | 3.32754 | 1 | 2 | 23 | 31.58 |
CON=C1C=CC=C1C1=NSN=C1 | CON=C1C=CC=C1c1cnsn1 | false | CCCC1CCCC1C1CCCC1 | N=C1C=CC=C1c1cnsn1 | 193.231 | 51.47 | 1.4937 | 5 | 0 | 20 | 47.37 |
O=CC(=O)C1(CC#C)CNS1(=O)=O | C#CCC1(C(=O)C=O)CNS1(=O)=O | false | CCCC1(C(C)CC)CCC1(C)C | O=S1(=O)CCN1 | 201.203 | 44.1745 | -1.5505 | 4 | 1 | 20 | 80.31 |
CC1CN2C=CC(Cl)=C2OC1=NN | CC1Cn2ccc(Cl)c2OC1=NN | false | CCC1CC2C(C)CCC2CC1C | N=C1CCn2cccc2O1 | 199.641 | 50.8564 | 1.4422 | 4 | 1 | 23 | 52.54 |
CC1(CC(O)C1C=C)C1=NSN=N1 | C=CC1C(O)CC1(C)c1nnsn1 | false | CCC1C(C)CC1(C)C1CCCC1 | C1CC(c2nnsn2)C1 | 197.263 | 49.3668 | 0.7576 | 5 | 1 | 24 | 58.9 |
CN(CC=CN(N)C(N)=S)CC#C | C#CCN(C)CC=CN(N)C(N)=S | false | CCCC(C)CCCC(C)C(C)C | 198.295 | 58.2818 | -0.5156 | 3 | 2 | 27 | 58.52 | |
CC1ON=CC2CS(=O)(=O)C3C1N23 | CC1ON=CC2CS(=O)(=O)C3C1N23 | true | CC1CCCC2CC(C)(C)C3C1C23 | O=S1(=O)CC2C=NOCC3C1N23 | 202.235 | 46.0288 | -0.8018 | 5 | 0 | 23 | 58.74 |
NC(=S)N1NC(=O)CC2=CC=CC12 | NC(=S)N1NC(=O)CC2=CC=CC21 | false | CC1CC2CCCC2C(C(C)C)C1 | O=C1CC2=CC=CC2NN1 | 195.247 | 52.3951 | -0.1683 | 2 | 2 | 22 | 58.36 |
N=C1NNC(CCO1)C1=NSC=C1 | N=C1NNC(c2ccsn2)CCO1 | false | CC1CCCC(C2CCCC2)CC1 | N=C1NNC(c2ccsn2)CCO1 | 198.251 | 49.4221 | 0.63347 | 5 | 3 | 23 | 70.03 |
CC(=C)N1C=CC(Cl)=C1NCC=C | C=CCNc1c(Cl)ccn1C(=C)C | false | CCCCC1C(C)CCC1C(C)C | c1cc[nH]c1 | 196.681 | 59.1327 | 3.23 | 2 | 1 | 26 | 16.96 |
NC1=C(C(OC=C)C=C)C(O)=CS1 | C=COC(C=C)c1c(O)csc1N | false | CCCC(CC)C1C(C)CCC1C | c1ccsc1 | 197.259 | 54.6162 | 2.4231 | 4 | 2 | 24 | 55.48 |
NC1C(O)C2=NSN=C2C2CC12O | NC1C(O)c2nsnc2C2CC21O | false | CC1C2CCCC2C2CC2(C)C1C | C1CC2CC2c2nsnc21 | 199.235 | 45.152 | -0.8692 | 6 | 3 | 22 | 92.26 |
CC(C#C)C12CC(C=NN1)S2(=O)=O | C#CC(C)C12CC(C=NN1)S2(=O)=O | false | CCC(C)C12CCCC(C1)C2(C)C | O=S1(=O)C2C=NNC1C2 | 198.247 | 49.6805 | -0.2719 | 4 | 1 | 23 | 58.53 |
N=C1N2OCCCC3NC3C1=NS2 | N=c1c2nsn1OCCCC1NC21 | false | CC1C2CCCCC3CC3C1CC2 | N=c1c2nsn1OCCCC1NC21 | 198.251 | 46.3044 | -0.34063 | 6 | 2 | 23 | 72.84 |
CC1N=C(COS1(=O)=O)NCC#C | C#CCNC1=NC(C)S(=O)(=O)OC1 | false | CCCCC1CCC(C)(C)C(C)C1 | O=S1(=O)CN=CCO1 | 202.235 | 48.6045 | -0.6863 | 5 | 1 | 23 | 67.76 |
C=CC1CC2(CN1)C1CNC(=S)N21 | C=CC1CC2(CN1)C1CNC(=S)N12 | false | CCC1CCC2(C1)C1CCC(C)C12 | S=C1NCC2N1C21CCNC1 | 195.291 | 55.5634 | -0.1546 | 2 | 2 | 26 | 27.07 |
CC=C(C)C(C)OCC1=CSC=C1 | CC=C(C)C(C)OCc1ccsc1 | false | CCC(C)C(C)CCC1CCCC1 | c1ccsc1 | 196.315 | 58.001 | 3.6194 | 2 | 0 | 29 | 9.23 |
CCN(C)C1=C(Cl)C=C(N1)C(C)O | CCN(C)c1[nH]c(C(C)O)cc1Cl | false | CCC(C)C1CC(C(C)C)CC1C | c1cc[nH]c1 | 202.685 | 55.3805 | 2.1775 | 2 | 2 | 28 | 39.26 |
CCC(O)CC1=NSC=C1C=NO | CCC(O)Cc1nscc1C=NO | false | CCCC1CCCC1CC(C)CC | c1cnsc1 | 200.263 | 51.4963 | 1.2646 | 5 | 2 | 25 | 65.71 |
CCCC12CC1CC(=CC)S2(=O)=O | CC=C1CC2CC2(CCC)S1(=O)=O | false | CCCC12CC1CC(CC)C2(C)C | C=C1CC2CC2S1(=O)=O | 200.303 | 53.0398 | 2.2675 | 2 | 0 | 29 | 34.14 |
[O-][N+](=O)C1=C(N=NS1)C1=CCNC1 | O=[N+]([O-])c1snnc1C1=CCNC1 | false | CC(C)C1CCCC1C1CCCC1 | C1=C(c2csnn2)CNC1 | 198.207 | 47.4101 | 0.4329 | 6 | 1 | 19 | 80.95 |
CC=CC1C(C)=CC2=C1NSC2=O | CC=CC1C(C)=Cc2c1[nH]sc2=O | false | CCCC1C(C)CC2C(C)CCC12 | O=c1s[nH]c2c1C=CC2 | 193.271 | 56.1457 | 2.513 | 2 | 1 | 24 | 32.86 |
CCC1CS(=O)(=O)C2(CO2)CC=C1 | CCC1C=CCC2(CO2)S(=O)(=O)C1 | false | CCC1CCCC2(CC2)C(C)(C)C1 | O=S1(=O)CCC=CCC12CO2 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 46.67 |
CNN=C1OCC(O)(C#C)S1(=O)=O | C#CC1(O)COC(=NNC)S1(=O)=O | false | CCCC1CCC(C)(CC)C1(C)C | N=C1OCCS1(=O)=O | 204.207 | 45.1493 | -1.7564 | 6 | 2 | 21 | 87.99 |
CC1C2C1C1=C(C(=O)NS1)C2=NO | CC1C2C(=NO)c3c(s[nH]c3=O)C12 | false | CCC1C2C(C)CCC2C2C(C)C12 | N=C1c2c(s[nH]c2=O)C2CC12 | 196.231 | 48.6582 | 0.9778 | 4 | 2 | 21 | 65.45 |
CC1=C(O)C2=C(S1)N=CC(=O)C2=O | Cc1sc2c(c1O)C(=O)C(=O)C=N2 | false | CC1CCC2CC(C)C(C)C2C1C | O=C1C=Nc2sccc2C1=O | 195.199 | 48.2103 | 1.22982 | 5 | 1 | 18 | 66.73 |
CN1C=C(CO)CC(=O)N(N)C1=S | CN1C=C(CO)CC(=O)N(N)C1=S | true | CCC1CC(C)C(C)C(C)C(C)C1 | O=C1CC=CNC(=S)N1 | 201.251 | 51.1802 | -0.8147 | 4 | 2 | 24 | 69.8 |
NC(=N)C1=CSC(C2CCN2)=C1Cl | N=C(N)c1csc(C2CCN2)c1Cl | false | CC(C)C1CCC(C2CCC2)C1C | c1csc(C2CCN2)c1 | 215.709 | 55.7058 | 1.71997 | 3 | 3 | 23 | 61.9 |
CC1C(C#C)C1C1CS(=O)(=O)C1O | C#CC1C(C)C1C1CS(=O)(=O)C1O | false | CCC1C(C)C1C1CC(C)(C)C1C | O=S1(=O)CC(C2CC2)C1 | 200.259 | 48.2606 | -0.1353 | 3 | 1 | 25 | 54.37 |
CN(C=O)C1=CC(C)=C2SC=NN12 | Cc1cc(N(C)C=O)n2ncsc12 | false | CCC(C)C1CC(C)C2CCCC21 | c1cc2scnn2c1 | 195.247 | 52.273 | 1.29682 | 4 | 0 | 22 | 37.61 |
CC=C1NC(=N)CCN(C)C(=S)N1 | CC=C1NC(=N)CCN(C)C(=S)N1 | true | CCC1CC(C)CCC(C)C(C)C1 | C=C1NC(=N)CCNC(=S)N1 | 198.295 | 57.6001 | 0.62457 | 2 | 3 | 27 | 51.15 |
CC(C)N1C2CC(N)C2N(O)C1=S | CC(C)N1C(=S)N(O)C2C(N)CC21 | false | CC(C)C1C(C)C(C)C2C(C)CC12 | S=C1NC2CCC2N1 | 201.295 | 53.3669 | 0.1547 | 3 | 2 | 28 | 52.73 |
NN1C=C(Cl)C(CCNC2CC2)=N1 | Nn1cc(Cl)c(CCNC2CC2)n1 | false | CC1CC(C)C(CCCC2CC2)C1 | c1cc(CCNC2CC2)n[nH]1 | 200.673 | 52.1161 | 0.5448 | 4 | 2 | 26 | 55.87 |
CNC1=CSC(NC(C)C(C)C)=C1 | CNc1csc(NC(C)C(C)C)c1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1ccsc1 | 198.335 | 61.7884 | 3.2462 | 3 | 2 | 31 | 24.06 |
CC1OC1(C)CC1NC1S(C)(=O)=O | CC1OC1(C)CC1NC1S(C)(=O)=O | true | CC1CC1(C)CC1CC1C(C)(C)C | C1NC1CC1CO1 | 205.279 | 49.1245 | -0.1036 | 4 | 1 | 28 | 68.61 |
NC(=S)N1C=CC2NC(=O)CC2=N1 | NC(=S)N1C=CC2NC(=O)CC2=N1 | true | CC1CC2CCC(C(C)C)CC2C1 | O=C1CC2=NNC=CC2N1 | 196.235 | 51.7471 | -0.6962 | 3 | 2 | 21 | 70.72 |
OCC1=CCS(=O)(=O)C2CC2C1O | O=S1(=O)CC=C(CO)C(O)C2CC21 | false | CCC1CCC(C)(C)C2CC2C1C | O=S1(=O)CC=CCC2CC21 | 204.247 | 46.8574 | -0.9171 | 4 | 2 | 25 | 74.6 |
CC=C(CS(N)(=O)=O)N1C=CN=C1 | CC=C(CS(N)(=O)=O)n1ccnc1 | false | CCC(CC(C)(C)C)C1CCCC1 | c1c[nH]cn1 | 201.251 | 50.1482 | 0.0324 | 4 | 1 | 24 | 77.98 |
CNCC#CC1=CSC=C1C(C)=O | CNCC#Cc1cscc1C(C)=O | false | CCCCCC1CCCC1C(C)C | c1ccsc1 | 193.271 | 55.1282 | 1.5216 | 3 | 1 | 24 | 29.1 |
O=C1N2CCC2C=C2NC(=S)NN12 | O=C1N2NC(=S)NC2=CC2CCN12 | false | CC1CC2CC3CCC3C(C)C2C1 | O=C1N2NC(=S)NC2=CC2CCN12 | 196.235 | 49.2984 | -0.2696 | 2 | 2 | 21 | 47.61 |
C=C1CC23CNC2(C1)S(=O)(=O)CO3 | C=C1CC23CNC2(C1)S(=O)(=O)CO3 | true | CC1CC23CCC(C)(C)C2(CC3)C1 | C=C1CC23CNC2(C1)S(=O)(=O)CO3 | 201.247 | 46.7105 | -0.2228 | 4 | 1 | 24 | 55.4 |
O=C1N=CSN1C1COCC11CC1 | O=c1ncsn1C1COCC12CC2 | false | CC1CCCC1C1CCCC12CC2 | O=c1ncsn1C1COCC12CC2 | 198.247 | 47.897 | 0.6563 | 5 | 0 | 23 | 44.12 |
O=CC(C#C)C1NS(=O)(=O)ON=C1 | C#CC(C=O)C1C=NOS(=O)(=O)N1 | false | CCC(CC)C1CCCC(C)(C)C1 | O=S1(=O)NCC=NO1 | 202.191 | 43.8075 | -1.3463 | 5 | 1 | 19 | 84.83 |
ON1C=C(NC2CNC2)C(Cl)=C1O | Oc1c(Cl)c(NC2CNC2)cn1O | false | CC1CC(CC2CCC2)C(C)C1C | c1cc(NC2CNC2)c[nH]1 | 203.629 | 48.5717 | 0.4681 | 5 | 4 | 23 | 69.45 |
CC(N)C1=C2C(CN)OC2=C(N)S1 | CC(N)c1sc(N)c2c1C(CN)O2 | false | CCC1CC2C(C)CC(C(C)C)C12 | c1scc2c1CO2 | 199.279 | 53.7572 | 0.7422 | 5 | 3 | 26 | 87.29 |
C(N=C1SNC=N1)C1CC1C1CC1 | c1nc(=NCC2CC2C2CC2)s[nH]1 | false | C1CCC(CCC2CC2C2CC2)C1 | c1nc(=NCC2CC2C2CC2)s[nH]1 | 195.291 | 51.2157 | 1.418 | 3 | 1 | 26 | 41.04 |
OC1CC(CS(O)(=O)=O)C=CC=C1 | O=S(=O)(O)CC1C=CC=CC(O)C1 | false | CC1CCCCC(CC(C)(C)C)C1 | C1=CCCCC=C1 | 204.247 | 48.8094 | 0.3674 | 3 | 2 | 25 | 74.6 |
O=C1SC=C2CC=CNC(=O)ON12 | O=C1NC=CCc2csc(=O)n2O1 | false | CC1CCCCC2CCC(C)C2C1 | O=C1NC=CCc2csc(=O)n2O1 | 198.203 | 46.5347 | 0.1178 | 5 | 1 | 19 | 60.33 |
CC1C(C)C1C(O)(CO)S(N)(=O)=O | CC1C(C)C1C(O)(CO)S(N)(=O)=O | true | CCC(C)(C1C(C)C1C)C(C)(C)C | C1CC1 | 209.267 | 46.9608 | -1.1422 | 4 | 3 | 28 | 100.62 |
CC1=CC2(O)CC(C2C=C)S1(=O)=O | C=CC1C2CC1(O)C=C(C)S2(=O)=O | false | CCC1C2CC1(C)CC(C)C2(C)C | O=S1(=O)C=CC2CC1C2 | 200.259 | 49.7186 | 0.6242 | 3 | 1 | 25 | 54.37 |
O=CCCC1(NC=CS1(=O)=O)C=O | O=CCCC1(C=O)NC=CS1(=O)=O | false | CCCCC1(CC)CCCC1(C)C | O=S1(=O)C=CNC1 | 203.219 | 45.2885 | -0.6501 | 5 | 1 | 22 | 80.31 |
C=C1CN2CCC2C2=C1NC(=N)S2 | C=C1CN2CCC2c2sc(=N)[nH]c21 | false | CC1CC2C(C)CC3CCC3C2C1 | C=C1CN2CCC2c2sc(=N)[nH]c21 | 193.275 | 52.4894 | 1.32927 | 3 | 2 | 24 | 42.88 |
CC1C2CCCC1C2NS(N)(=O)=O | CC1C2CCCC1C2NS(N)(=O)=O | true | CC1C2CCCC1C2CC(C)(C)C | C1CC2CC(C1)C2 | 204.295 | 50.0259 | 0.2141 | 2 | 2 | 29 | 72.19 |
NCC1=NNC(=S)NC(=C1)C1CC1 | NCC1=NNC(=S)NC(C2CC2)=C1 | false | CCC1CCC(C)CC(C2CC2)C1 | S=C1NN=CC=C(C2CC2)N1 | 196.279 | 56.1658 | 0.0727 | 3 | 3 | 25 | 62.44 |
CC1=C(CO)SC(N2CCC2)=C1Cl | Cc1c(CO)sc(N2CCC2)c1Cl | false | CCC1CC(C2CCC2)C(C)C1C | c1csc(N2CCC2)c1 | 217.721 | 56.8188 | 2.41232 | 3 | 1 | 25 | 23.47 |
CNC(=O)C1=CN=C(CC=NO)S1 | CNC(=O)c1cnc(CC=NO)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1cscn1 | 199.235 | 49.4867 | 0.5052 | 5 | 2 | 22 | 74.58 |
CC1CC=C2CCS(=O)(=O)CC12C | CC1CC=C2CCS(=O)(=O)CC21C | false | CC1CCC2CCC(C)(C)CC12C | O=S1(=O)CCC2=CCCC2C1 | 200.303 | 53.2418 | 1.7774 | 2 | 0 | 29 | 34.14 |
CNC(=S)N1C(CCC1=NO)=NC | CN=C1CCC(=NO)N1C(=S)NC | false | CCC(C)C1C(CC)CCC1CC | N=C1CCC(=N)N1 | 200.267 | 55.3112 | 0.4025 | 4 | 2 | 25 | 60.22 |
CC1(NC(=O)C2=C1C=C(N)S2)C#N | CC1(C#N)NC(=O)c2sc(N)cc21 | false | CCC1(C)CC(C)C2CC(C)CC21 | O=C1NCc2ccsc21 | 193.231 | 49.1626 | 0.81248 | 4 | 2 | 20 | 78.91 |
CC(C)OC1C(C=C)C(C)S1(=O)=O | C=CC1C(C)S(=O)(=O)C1OC(C)C | false | CCC1C(C)C(C)(C)C1CC(C)C | O=S1(=O)CCC1 | 204.291 | 52.0778 | 1.3566 | 3 | 0 | 29 | 43.37 |
COC=C1CC=CS(=O)(=O)C1=NO | COC=C1CC=CS(=O)(=O)C1=NO | true | CCCC1CCCC(C)(C)C1CC | C=C1CC=CS(=O)(=O)C1=N | 203.219 | 46.9903 | 0.6366 | 5 | 1 | 22 | 75.96 |
OC1C(C#C)C2=C(CC=O)SN=C12 | C#CC1c2c(nsc2CC=O)C1O | false | CCCC1CCC2C(C)C(CC)C12 | c1snc2c1CC2 | 193.227 | 48.4158 | 0.6483 | 4 | 1 | 20 | 50.19 |
NC(=O)N1CC(=O)C2(CN2)S1(=O)=O | NC(=O)N1CC(=O)C2(CN2)S1(=O)=O | true | CC(C)C1CC(C)C2(CC2)C1(C)C | O=C1CNS(=O)(=O)C12CN2 | 205.195 | 40.9499 | -2.4209 | 5 | 2 | 20 | 119.48 |
CN(O)C(=S)NC(C)=CC(O)C#N | CC(=CC(O)C#N)NC(=S)N(C)O | false | CCC(C)CC(C)CC(C)C(C)C | 201.251 | 50.66 | -0.02982 | 4 | 3 | 24 | 79.52 | |
O=C1CNC1C1=CSC=C1N1CC1 | O=C1CNC1c1cscc1N1CC1 | false | CC1CCC1C1CCCC1C1CC1 | O=C1CNC1c1cscc1N1CC1 | 194.259 | 52.2827 | 0.7815 | 4 | 1 | 23 | 32.11 |
CCC12OCC1(N)CNNS2(=O)=O | CCC12OCC1(N)CNNS2(=O)=O | true | CCC12CCC1(C)CCCC2(C)C | O=S1(=O)NNCC2COC21 | 207.255 | 45.9506 | -1.742 | 5 | 3 | 26 | 93.45 |
NC1=C(O)C=C2SC(C#N)=C(O)N12 | N#Cc1sc2cc(O)c(N)n2c1O | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2sccn2c1 | 195.203 | 47.731 | 0.86588 | 6 | 3 | 18 | 94.68 |
CC(C)N1C(C)C(CCO)S1(=O)=O | CC(C)N1C(C)C(CCO)S1(=O)=O | true | CCCC1C(C)C(C(C)C)C1(C)C | O=S1(=O)CCN1 | 207.295 | 50.8476 | 0.1797 | 3 | 1 | 30 | 57.61 |
O=COC=C1CCCCCS1(=O)=O | O=COC=C1CCCCCS1(=O)=O | true | CCCCC1CCCCCC1(C)C | C=C1CCCCCS1(=O)=O | 204.247 | 47.4868 | 0.9896 | 4 | 0 | 25 | 60.44 |
ON(C1CC1)C1=NNS(=O)(=O)C1=C | C=C1C(N(O)C2CC2)=NNS1(=O)=O | false | CC(C1CC1)C1CCC(C)(C)C1C | C=C1C(NC2CC2)=NNS1(=O)=O | 203.223 | 45.278 | -0.3998 | 5 | 2 | 22 | 82 |
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