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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C1C=NOC1(C)C)C(N)=S | CCN(C(N)=S)C1C=NOC1(C)C | false | CCC(C(C)C)C1CCCC1(C)C | C1=NOCC1 | 201.295 | 56.6094 | 0.7151 | 3 | 1 | 28 | 50.85 |
CN1C2C=CC1C(=O)C1=CSC=C21 | CN1C2C=CC1c1cscc1C2=O | false | CC1C2CCC(C2C)C2CCCC12 | O=C1c2cscc2C2C=CC1N2 | 191.255 | 52.0815 | 1.8557 | 3 | 0 | 22 | 20.31 |
ClC1=C(SC=C1C=O)C1C=CC=C1 | O=Cc1csc(C2C=CC=C2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | C1=CC(c2cccs2)C=C1 | 210.685 | 55.7375 | 3.4236 | 2 | 0 | 20 | 17.07 |
C=CC1CC2=C(OC1C=O)N=CS2 | C=CC1Cc2scnc2OC1C=O | false | CCC1CC2CCCC2CC1CC | c1nc2c(s1)CCCO2 | 195.243 | 49.985 | 1.4477 | 4 | 0 | 22 | 39.19 |
CC(C)NC1CN(C)C(=S)N(N)C1 | CC(C)NC1CN(C)C(=S)N(N)C1 | true | CC(C)CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 202.327 | 58.1811 | -0.241 | 3 | 2 | 31 | 44.53 |
CS(=O)(=O)C(CO)C=CCC=NO | CS(=O)(=O)C(C=CCC=NO)CO | false | CCCCCCC(CC)C(C)(C)C | 207.251 | 49.7531 | -0.2018 | 5 | 2 | 26 | 86.96 | |
O=C1CC2=C(NCCC#C1)N=CS2 | O=C1C#CCCNc2ncsc2C1 | false | CC1CCCCCC2CCCC2C1 | O=C1C#CCCNc2ncsc2C1 | 192.243 | 51.7077 | 1.0737 | 4 | 1 | 21 | 41.99 |
CCC1=CC2=C(CON=C(C)O2)S1 | CCc1cc2c(s1)CON=C(C)O2 | false | CCC1CC2CCCC(C)CC2C1 | C1=NOCc2sccc2O1 | 197.259 | 52.223 | 2.5529 | 4 | 0 | 24 | 30.82 |
O=C1C2C3CC(C(C#N)N23)S1(=O)=O | N#CC1C2CC3C(C(=O)S2(=O)=O)N13 | false | CCC1C2C3CC1C(C)(C)C(C)C32 | O=C1C2C3CC(CN32)S1(=O)=O | 198.203 | 41.1478 | -1.34132 | 5 | 0 | 19 | 78.01 |
NCC(=C)C(O)C1=C2COC2=NS1 | C=C(CN)C(O)c1snc2c1CO2 | false | CCC(C)C(C)C1CCC2CCC21 | c1snc2c1CO2 | 198.247 | 49.6002 | 0.5838 | 5 | 2 | 23 | 68.37 |
C=CCC1CC(CC2=NC=CS2)C1 | C=CCC1CC(Cc2nccs2)C1 | false | CCCC1CC(CC2CCCC2)C1 | c1csc(CC2CCC2)n1 | 193.315 | 56.846 | 3.2879 | 2 | 0 | 28 | 12.89 |
NC(=S)N1CCCCN1C(=N)C#N | N#CC(=N)N1CCCCN1C(N)=S | false | CCC(C)C1CCCCC1C(C)C | C1CCNNC1 | 197.267 | 52.7711 | 0.04365 | 3 | 2 | 24 | 80.14 |
OC1=C2CC(CN2N=N1)S(O)(=O)=O | O=S(=O)(O)C1Cc2c(O)nnn2C1 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1nnn2c1CCC2 | 205.195 | 40.7274 | -1.2038 | 6 | 2 | 20 | 105.31 |
CC1=C2C(CN2C(N)=C1Cl)C(N)=N | Cc1c(Cl)c(N)n2c1C(C(=N)N)C2 | false | CC(C)C1CC2C(C)C(C)C(C)C12 | c1cc2n(c1)CC2 | 198.657 | 53.2465 | 1.06529 | 3 | 3 | 24 | 80.82 |
CNS(=O)(=O)C1C(C=C)C1(O)CO | C=CC1C(S(=O)(=O)NC)C1(O)CO | false | CCC1C(C(C)(C)CC)C1(C)CC | C1CC1 | 207.251 | 47.4901 | -1.5566 | 4 | 3 | 26 | 86.63 |
O=S1(=O)NNC2C3OC=CCOC123 | O=S1(=O)NNC2C3OC=CCOC231 | false | CC1(C)CCC2C3CCCCCC321 | O=S1(=O)NNC2C3OC=CCOC231 | 204.207 | 41.6752 | -1.5684 | 5 | 2 | 21 | 76.66 |
CN1CC2=NSC(O)=C2CC(C)=N1 | CC1=NN(C)Cc2nsc(O)c2C1 | false | CC1CC(C)CC2C(C)CCC2C1 | C1=NNCc2nscc2C1 | 197.263 | 52.0588 | 1.2125 | 5 | 1 | 24 | 48.72 |
CN(N=C)C1(CCS1(=O)=O)C(N)=O | C=NN(C)C1(C(N)=O)CCS1(=O)=O | false | CCC(C)C1(C(C)C)CCC1(C)C | O=S1(=O)CCC1 | 205.239 | 47.6412 | -1.4661 | 5 | 1 | 24 | 92.83 |
CCNC1C(OS1(=O)=O)C#CC#C | C#CC#CC1OS(=O)(=O)C1NCC | false | CCCCC1CC(C)(C)C1CCC | O=S1(=O)CCO1 | 199.231 | 47.8665 | -0.7128 | 4 | 1 | 22 | 55.4 |
CC12CC(N1)S(=O)(=O)C(=N)N(O)C2 | CC12CC(N1)S(=O)(=O)C(=N)N(O)C2 | true | CC1CC2(C)CC(C2)C(C)(C)C1C | N=C1NCC2CC(N2)S1(=O)=O | 205.239 | 45.0847 | -0.88113 | 5 | 3 | 24 | 93.49 |
CN1CC2(C)C3C1C1=CSC=C1N23 | CN1CC2(C)C3C1c1cscc1N32 | false | CC1CC2(C)C3C4CCCC4C1C32 | c1scc2c1C1NCC3C1N23 | 192.287 | 54.362 | 1.6955 | 3 | 0 | 25 | 6.25 |
NC1=CC=CC(O)=C(Cl)C1=NN=C | C=NN=c1c(N)cccc(O)c1Cl | false | CCCC1C(C)CCCC(C)C1C | N=c1cccccc1 | 197.625 | 52.6412 | 1.1441 | 4 | 2 | 21 | 70.97 |
NC(=S)NC(=O)NC1CC1(O)C=C | C=CC1(O)CC1NC(=O)NC(N)=S | false | CCC1(C)CC1CC(C)CC(C)C | C1CC1 | 201.251 | 52.0046 | -0.7814 | 3 | 4 | 24 | 87.38 |
CCN=C1SN=C2N=CC(=C)ON12 | C=C1C=Nc2nsc(=NCC)n2O1 | false | CCCC1CCC2CCC(C)CC12 | C=C1C=Nc2nsc(=N)n2O1 | 196.235 | 50.08 | 0.5234 | 6 | 0 | 21 | 51.77 |
CC(OC1=C(C)C=CS1)=NNC=N | CC(=NNC=N)Oc1sccc1C | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 197.263 | 54.7124 | 1.96539 | 4 | 2 | 24 | 57.47 |
CC(O)C(N)C=CC1=NSC(=O)N1 | CC(O)C(N)C=Cc1nsc(=O)[nH]1 | false | CC1CCC(CCC(C)C(C)C)C1 | O=c1[nH]cns1 | 201.251 | 51.4249 | -0.4473 | 5 | 3 | 24 | 92 |
COCC(O)(C=O)C1=CSC=C1N | COCC(O)(C=O)c1cscc1N | false | CCCC(C)(CC)C1CCCC1C | c1ccsc1 | 201.247 | 50.5682 | 0.3632 | 5 | 2 | 24 | 72.55 |
C=CS(=O)(=O)C=CCC(=C)C1CN1 | C=CS(=O)(=O)C=CCC(=C)C1CN1 | true | CCC(C)(C)CCCC(C)C1CC1 | C1CN1 | 199.275 | 53.8045 | 0.9765 | 3 | 1 | 26 | 56.08 |
CN1SC(C)=C(C(=C)C=NN)C1=N | C=C(C=NN)c1c(C)sn(C)c1=N | false | CCCC(C)C1C(C)CC(C)C1C | N=c1ccs[nH]1 | 196.279 | 55.5951 | 0.83219 | 5 | 2 | 25 | 67.16 |
CC1C2=C(CC(=O)C2O)OS1(=O)=O | CC1C2=C(CC(=O)C2O)OS1(=O)=O | true | CC1CC2CC(C)(C)C(C)C2C1C | O=C1CC2=C(C1)OS(=O)(=O)C2 | 204.203 | 42.1236 | -0.6773 | 5 | 1 | 21 | 80.67 |
CN=C1N(SN=C1C)N(C)CC=C | C=CCN(C)n1snc(C)c1=NC | false | CCCC(C)C1CCC(C)C1CC | N=c1cns[nH]1 | 198.295 | 55.533 | 0.53732 | 5 | 0 | 27 | 33.42 |
COC1=NSC2=C1NC(=O)C=CC2 | COc1nsc2c1NC(=O)C=CC2 | false | CCC1CCC2CCCC(C)CC12 | O=C1C=CCc2sncc2N1 | 196.231 | 50.1397 | 1.2025 | 4 | 1 | 21 | 51.22 |
CC12CCC(CN1)(CS2(=O)=O)C=C | C=CC12CCC(C)(NC1)S(=O)(=O)C2 | false | CCC12CCC(C)(CC1)C(C)(C)C2 | O=S1(=O)CC2CCC1NC2 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 46.17 |
CCC1CS(=O)(=O)NNC1(C)CO | CCC1CS(=O)(=O)NNC1(C)CO | true | CCC1CC(C)(C)CCC1(C)CC | O=S1(=O)CCCNN1 | 208.283 | 49.33 | -0.7988 | 4 | 3 | 29 | 78.43 |
NC(=NO)C12CC(C=CO1)S2(=O)=O | NC(=NO)C12CC(C=CO1)S2(=O)=O | true | CCC(C)C12CCCC(C1)C2(C)C | O=S1(=O)C2C=COC1C2 | 204.207 | 43.6897 | -0.8399 | 5 | 2 | 21 | 101.98 |
C=CC1=CCC=COC2=CSC1=N2 | C=CC1=CCC=COc2csc1n2 | false | CCC1CCCCCC2CCC1C2 | C1=COc2csc(n2)C=CC1 | 191.255 | 54.673 | 3.0087 | 3 | 0 | 22 | 22.12 |
CC(NN=CN)C1=NC=CS1(=O)=O | CC(NN=CN)C1=NC=CS1(=O)=O | true | CCCCC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 202.239 | 50.7719 | -0.8354 | 5 | 2 | 23 | 96.91 |
NS(=O)(=O)N1C2CC3CC1C2C=C3 | NS(=O)(=O)N1C2CC3C=CC2C1C3 | false | CC(C)(C)C1C2CC3CCC2C1C3 | C1=CC2C3CC1CC2N3 | 200.263 | 47.8762 | -0.1613 | 2 | 1 | 25 | 63.4 |
CC1=C2CC34CC3CCN4C2=CS1 | Cc1scc2c1CC13CC1CCN23 | false | CC1CCC2C1CC13CC1CCC23 | c1scc2c1CC13CC1CCN23 | 191.299 | 55.561 | 2.58142 | 2 | 0 | 26 | 3.24 |
CC1C2CC2(CC#C)NC(=S)N1C | C#CCC12CC1C(C)N(C)C(=S)N2 | false | CCCC12CC(C)C(C)C(C)C1C2 | S=C1NCC2CC2N1 | 194.303 | 57.2467 | 0.9768 | 1 | 1 | 27 | 15.27 |
O=C1CCC11C2NC2C2=C1SC=N2 | O=C1CCC12c1scnc1C1NC12 | false | CC1CCC12C1CCCC1C1CC12 | O=C1CCC12c1scnc1C1NC12 | 192.243 | 47.6977 | 0.7703 | 4 | 1 | 21 | 51.9 |
O=C1NC2=C(CCCNC(=O)O2)S1 | O=C1NCCCc2sc(=O)[nH]c2O1 | false | CC1CCCCC2CC(C)CC2C1 | O=C1NCCCc2sc(=O)[nH]c2O1 | 200.219 | 47.2874 | 0.471 | 4 | 2 | 21 | 71.19 |
NC(=S)N1C=C2OC3COC3C2=C1 | NC(=S)n1cc2c(c1)C1OCC1O2 | false | CC(C)C1CC2CC3CCC3C2C1 | c1[nH]cc2c1OC1COC21 | 196.231 | 49.7244 | 0.4121 | 4 | 1 | 21 | 49.41 |
O=S1(=O)CNCC11CCOCCO1 | O=S1(=O)CNCC12CCOCCO2 | false | CC1(C)CCCC12CCCCCC2 | O=S1(=O)CNCC12CCOCCO2 | 207.251 | 45.9085 | -0.9049 | 5 | 1 | 26 | 64.63 |
CC=CC1=NC(=CS1)C(C)C1CC1 | CC=Cc1nc(C(C)C2CC2)cs1 | false | CCCC1CCC(C(C)C2CC2)C1 | c1nc(CC2CC2)cs1 | 193.315 | 57.961 | 3.6897 | 2 | 0 | 28 | 12.89 |
OC1(CC2CC1C1=C2N=CS1)C#C | C#CC1(O)CC2CC1c1scnc12 | false | CCC1(C)CC2CC1C1CCCC21 | c1nc2c(s1)C1CCC2C1 | 191.255 | 50.6128 | 1.482 | 3 | 1 | 22 | 33.12 |
CC(C)(C#C)C(C=O)C1=CC=NS1 | C#CC(C)(C)C(C=O)c1ccns1 | false | CCC(C1CCCC1)C(C)(C)CC | c1cnsc1 | 193.271 | 53.533 | 2.085 | 3 | 0 | 24 | 29.96 |
COC(C#N)S(=O)(=O)C=C(C)C#C | C#CC(C)=CS(=O)(=O)C(C#N)OC | false | CCC(C)CC(C)(C)C(CC)CC | 199.231 | 47.9198 | 0.43428 | 4 | 0 | 22 | 67.16 | |
COC(=NN1CC1)N1SC(=O)C=C1 | COC(=NN1CC1)n1ccc(=O)s1 | false | CCC(CC1CC1)C1CCC(C)C1 | O=c1ccn(C=NN2CC2)s1 | 199.235 | 49.994 | -0.0091 | 6 | 0 | 22 | 46.6 |
CCN1C2=NN=C(C)C2CNC1=S | CCN1C(=S)NCC2C(C)=NN=C21 | false | CCC1C(C)CCC2C(C)CCC12 | S=C1NCC2C=NN=C2N1 | 196.279 | 57.0147 | 0.6006 | 3 | 1 | 25 | 39.99 |
CC=NN1CC2CC2NCS1(=O)=O | CC=NN1CC2CC2NCS1(=O)=O | true | CCCC1CC2CC2CCC1(C)C | O=S1(=O)CNC2CC2CN1 | 203.267 | 49.6895 | -0.4269 | 4 | 1 | 26 | 61.77 |
NS(=O)(=O)N1CC2CN2CCC=C1 | NS(=O)(=O)N1C=CCCN2CC2C1 | false | CC(C)(C)C1CCCCC2CC2C1 | C1=CNCC2CN2CC1 | 203.267 | 48.9312 | -0.9065 | 3 | 1 | 26 | 66.41 |
N1NC2=NSC(=C2)C#CC=CN=C1 | C1#Cc2cc(ns2)NNC=NC=C1 | false | C1CCCCC2CCC(CCC1)C2 | C1#Cc2cc(ns2)NNC=NC=C1 | 190.231 | 53.3824 | 0.9667 | 5 | 2 | 19 | 49.31 |
CCC1=CC2=NSC=C2C(O1)C=O | CCC1=Cc2nscc2C(C=O)O1 | false | CCC1CC(CC)C2CCCC2C1 | C1=Cc2nscc2CO1 | 195.243 | 50.272 | 2.1642 | 4 | 0 | 22 | 39.19 |
C1NCC2(C=NN=C12)C1=NSC=C1 | C1=NN=C2CNCC12c1ccsn1 | false | C1CCC(C23CCCC2CCC3)C1 | C1=NN=C2CNCC12c1ccsn1 | 192.247 | 52.5887 | 0.4245 | 5 | 1 | 21 | 49.64 |
CC1=NC=CNC(=S)NC(=C)CN1 | C=C1CNC(C)=NC=CNC(=S)N1 | false | CC1CCCCC(C)CC(C)CC1 | C=C1CNC=NC=CNC(=S)N1 | 196.279 | 58.2611 | 0.457 | 3 | 3 | 25 | 48.45 |
O=S1(=O)C=CN2C(=CSC2=N1)C#C | C#CC1=CSC2=NS(=O)(=O)C=CN12 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)C=CN2C=CSC2=N1 | 212.255 | 51.8408 | 0.6804 | 4 | 0 | 17 | 49.74 |
ClC1=CNC(NCCCOC=O)=C1 | O=COCCCNc1cc(Cl)c[nH]1 | false | CCCCCCCC1CCC(C)C1 | c1cc[nH]c1 | 202.641 | 50.9254 | 1.6431 | 3 | 2 | 24 | 54.12 |
OC(CC1=CN=NS1)C1=NN=CC1 | OC(Cc1cnns1)C1=NN=CC1 | false | CC(CC1CCCC1)C1CCCC1 | C1=NN=C(CCc2cnns2)C1 | 196.235 | 50.1638 | 0.272 | 6 | 1 | 21 | 70.73 |
CC1=CSN=C1CC(C)(C=O)C#N | Cc1csnc1CC(C)(C#N)C=O | false | CCC(C)(CC)CC1CCCC1C | c1cnsc1 | 194.259 | 50.339 | 1.7228 | 4 | 0 | 23 | 53.75 |
CC1=C2C(NC1)C(=O)C1=C2C=NS1 | CC1=C2c3cnsc3C(=O)C2NC1 | false | CC1CCC2C(C)C3CCCC3C12 | O=C1c2sncc2C2=CCNC12 | 192.243 | 50.8292 | 1.0847 | 4 | 1 | 21 | 41.99 |
CC1C2OC3=C(C12)N(O)C(=S)NC3 | CC1C2OC3=C(C12)N(O)C(=S)NC3 | true | CC1CCC2CC3C(C)C3C2C1C | S=C1NCC2=C(N1)C1CC1O2 | 198.247 | 48.7792 | 0.442 | 3 | 2 | 23 | 44.73 |
CN1CC(=C)N(C=NCC#N)C1=S | C=C1CN(C)C(=S)N1C=NCC#N | false | CCCCCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 194.263 | 55.179 | 0.58428 | 3 | 0 | 23 | 42.63 |
CN1CCC2=CSC(=N)N2C(=N)C1 | CN1CCc2csc(=N)n2C(=N)C1 | false | CC1CCC2CCC(C)C2C(C)C1 | N=C1CNCCc2csc(=N)n21 | 196.279 | 52.4894 | 0.34234 | 5 | 2 | 25 | 55.87 |
CC(CCOC=C)N1N=NSC1=O | C=COCCC(C)n1nnsc1=O | false | CCCCCC(C)C1CCCC1C | O=c1[nH]nns1 | 201.251 | 49.646 | 0.811 | 6 | 0 | 24 | 57.01 |
O=C1CN(C1)C(C#C)C1=CSN=C1 | C#CC(c1cnsc1)N1CC(=O)C1 | false | CCC(C1CCCC1)C1CC(C)C1 | O=C1CN(Cc2cnsc2)C1 | 192.243 | 50.268 | 0.7021 | 4 | 0 | 21 | 33.2 |
C=CC1C2OS(=O)(=O)C2CCC1=O | C=CC1C(=O)CCC2C1OS2(=O)=O | false | CCC1C(C)CCC2C1CC2(C)C | O=C1CCC2C(C1)OS2(=O)=O | 202.231 | 45.5088 | 0.2487 | 4 | 0 | 23 | 60.44 |
NC(=S)N1CC23CC2(C1)C1CC1N3 | NC(=S)N1CC23CC2(C1)C1CC1N3 | true | CC(C)C1CC23CC4CC4C2(C1)C3 | C1C2NC34CNCC3(C4)C12 | 195.291 | 53.1701 | -0.3338 | 2 | 2 | 26 | 41.29 |
C=CC1=CSC2=C1C1NC(=O)C1N2 | C=Cc1csc2c1C1NC(=O)C1N2 | false | CCC1CCC2CC3C(C)CC3C12 | O=C1NC2c3ccsc3NC12 | 192.243 | 52.7044 | 1.3561 | 3 | 2 | 21 | 41.13 |
CC1NS(=O)(=O)N(O)C(C#C)C1O | C#CC1C(O)C(C)NS(=O)(=O)N1O | false | CCC1C(C)C(C)CC(C)(C)C1C | O=S1(=O)NCCCN1 | 206.223 | 43.7708 | -1.7232 | 4 | 3 | 23 | 89.87 |
CCC(C)N(CC)C(=S)NC=NN | CCC(C)N(CC)C(=S)NC=NN | true | CCCCC(C)C(CC)C(C)CC | 202.327 | 60.5461 | 0.8833 | 3 | 2 | 31 | 53.65 | |
NC1=C2C(C#C)C(ON=C)C2=CS1 | C#CC1c2c(csc2N)C1ON=C | false | CCCC1C(CC)C2C(C)CCC12 | c1scc2c1CC2 | 192.243 | 53.6804 | 1.734 | 4 | 1 | 21 | 47.61 |
CC12CN1C1=CSN=C1C=NNC2 | CC12CNN=Cc3nscc3N1C2 | false | CC12CCCCC3CCCC3C1C2 | C1=NNCC2CN2c2csnc21 | 194.263 | 53.4617 | 0.6589 | 5 | 1 | 23 | 40.29 |
OCC(C#N)C1=CC=C2SC=CN12 | N#CC(CO)c1ccc2sccn12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2sccn2c1 | 192.243 | 50.7138 | 1.60028 | 4 | 1 | 21 | 48.43 |
CC(=O)CNCCCNS(C)(=O)=O | CC(=O)CNCCCNS(C)(=O)=O | true | CC(C)CCCCCCC(C)(C)C | 208.283 | 51.0142 | -0.8957 | 4 | 2 | 29 | 75.27 | |
C=C(C=O)N1C=NCC2=C1SC=C2 | C=C(C=O)N1C=NCc2ccsc21 | false | CCC(C)C1CCCC2CCCC21 | C1=NCc2ccsc2N1 | 192.243 | 54.198 | 1.809 | 4 | 0 | 21 | 32.67 |
CC(=O)NC12CC3OC1C2S3(=O)=O | CC(=O)NC12CC3OC1C2S3(=O)=O | true | CC(C)CC12CC3CC1C2C3(C)C | O=S1(=O)C2CC3C(O2)C31 | 203.219 | 42.5335 | -1.2131 | 4 | 1 | 22 | 72.47 |
O=CCS(=O)(=O)C1CC2=NC=NN12 | O=CCS(=O)(=O)C1Cc2ncnn21 | false | CCCC(C)(C)C1CC2CCCC21 | c1nc2n(n1)CC2 | 201.207 | 42.6138 | -1.0535 | 6 | 0 | 20 | 81.92 |
CC(=O)NN=CC(=C)C1=NN=CS1 | C=C(C=NNC(C)=O)c1nncs1 | false | CC(C)CCCC(C)C1CCCC1 | c1nncs1 | 196.235 | 51.2517 | 0.6732 | 5 | 1 | 21 | 67.24 |
C1NC2=NC(ON2)=NC2=CC=C1S2 | c1cc2sc1CNC1=NC(=N2)ON1 | false | C1CC2CCC(C2)CC2CCC1C2 | c1cc2sc1CNC1=NC(=N2)ON1 | 194.219 | 49.9094 | 0.7296 | 6 | 2 | 19 | 58.01 |
CC1C2N3C(CC12N)CONC3=S | CC1C2N3C(=S)NOCC3CC12N | false | CC1CCCC2CC3(C)C(C)C3C12 | S=C1NOCC2CC3CC3N12 | 199.279 | 51.8001 | -0.4038 | 3 | 2 | 26 | 50.52 |
NN1C2C(CC#C)C2C(=O)NC1=S | C#CCC1C2C(=O)NC(=S)N(N)C12 | false | CCCC1C2C(C)CC(C)C(C)C12 | O=C1NC(=S)NC2CC12 | 195.247 | 50.9851 | -0.7853 | 3 | 2 | 22 | 58.36 |
CC1(CN=CN1)C1=CC(C=C)=NS1 | C=Cc1cc(C2(C)CN=CN2)sn1 | false | CCC1CCC(C2(C)CCCC2)C1 | C1=NCC(c2ccns2)N1 | 193.275 | 56.0517 | 1.6328 | 4 | 1 | 24 | 37.28 |
CS(=O)(=O)C12COC1C(CN2)C=O | CS(=O)(=O)C12COC1C(C=O)CN2 | false | CCC1CCC2(C(C)(C)C)CCC12 | C1CC2OCC2N1 | 205.235 | 44.8715 | -1.4556 | 5 | 1 | 24 | 72.47 |
CCC1C(CS1(=O)=O)C1CN1C=O | CCC1C(C2CN2C=O)CS1(=O)=O | false | CCC1CC1C1CC(C)(C)C1CC | O=S1(=O)CC(C2CN2)C1 | 203.263 | 47.9138 | -0.3498 | 3 | 0 | 26 | 54.22 |
CC1(C)C=C(C=NNS1(=O)=O)C#N | CC1(C)C=C(C#N)C=NNS1(=O)=O | false | CCC1CCCC(C)(C)C(C)(C)C1 | O=S1(=O)CC=CC=NN1 | 199.235 | 48.3225 | 0.13378 | 4 | 1 | 22 | 82.32 |
CC1CC1C1=C(C)CONS1(=O)=O | CC1=C(C2CC2C)S(=O)(=O)NOC1 | false | CC1CC1C1C(C)CCCC1(C)C | O=S1(=O)NOCC=C1C1CC1 | 203.263 | 47.9785 | 0.781 | 3 | 1 | 26 | 55.4 |
CC1=C2NC(=N)SC2=NC(O)=C1C | Cc1c(O)nc2sc(=N)[nH]c2c1C | false | CC1CC2CC(C)C(C)C(C)C2C1 | N=c1[nH]c2cccnc2s1 | 195.247 | 50.9642 | 1.42631 | 4 | 3 | 22 | 72.76 |
CN1C=NN2C=CSC2=NC2CC12 | CN1C=NN2C=CSC2=NC2CC21 | false | CC1CCC2CCCC2CC2CC12 | C1=CN2N=CNC3CC3N=C2S1 | 194.263 | 54.453 | 0.892 | 5 | 0 | 23 | 31.2 |
CCC1C2C1(O)C=NN(C)S2(=O)=O | CCC1C2C1(O)C=NN(C)S2(=O)=O | true | CCC1C2C(C)(C)C(C)CCC12C | O=S1(=O)NN=CC2CC21 | 204.251 | 47.6936 | -0.6131 | 4 | 1 | 25 | 69.97 |
CCC1=C(N)SC(=C1)C(C=C)=NO | C=CC(=NO)c1cc(CC)c(N)s1 | false | CCC1CC(C(CC)CC)CC1C | c1ccsc1 | 196.275 | 56.6299 | 2.257 | 4 | 2 | 25 | 58.61 |
CCC1CC(C1)C1=C(C)NC(=O)S1 | CCC1CC(c2sc(=O)[nH]c2C)C1 | false | CCC1CC(C2CC(C)CC2C)C1 | O=c1[nH]cc(C2CCC2)s1 | 197.303 | 55.4327 | 2.64842 | 2 | 1 | 28 | 32.86 |
COC1=COCCOC2=C1C=CS2 | COC1=COCCOc2sccc21 | false | CCC1CCCCCC2CCCC12 | C1=Cc2ccsc2OCCO1 | 198.243 | 50.752 | 2.1019 | 4 | 0 | 23 | 27.69 |
CC(=O)NC(=S)NOCC(N)C#C | C#CC(N)CONC(=S)NC(C)=O | false | CCC(C)CCCC(C)CC(C)C | 201.251 | 52.3108 | -1.1109 | 4 | 3 | 24 | 76.38 | |
CC(CO)=CC1CC(N1)S(O)(=O)=O | CC(=CC1CC(S(=O)(=O)O)N1)CO | false | CCC(C)CC1CC(C(C)(C)C)C1 | C1CNC1 | 207.251 | 47.7201 | -0.4992 | 4 | 3 | 26 | 86.63 |
CC1=NNCC2=C1SC(CCO)=N2 | CC1=NNCc2nc(CCO)sc21 | false | CCCC1CC2CCCC(C)C2C1 | C1=NNCc2ncsc21 | 197.263 | 51.9545 | 0.5051 | 5 | 2 | 24 | 57.51 |
CC=CC1(C)CC2=CSC=C2CO1 | CC=CC1(C)Cc2cscc2CO1 | false | CCCC1(C)CCC2CCCC2C1 | c1scc2c1CCOC2 | 194.299 | 56.031 | 3.1556 | 2 | 0 | 27 | 9.23 |
C=CN1CCCCN(OC=O)C1=S | C=CN1CCCCN(OC=O)C1=S | true | CCCC1CCCCC(CC)C1C | S=C1NCCCCN1 | 200.263 | 52.59 | 0.9006 | 3 | 0 | 25 | 32.78 |
NC(=S)NC(COCC=O)CC=O | NC(=S)NC(CC=O)COCC=O | false | CCCCCC(CCC)CC(C)C | 204.251 | 51.2731 | -1.0073 | 4 | 2 | 25 | 81.42 | |
CC1C(OC(=C(C)N)S1(=O)=O)C#C | C#CC1OC(=C(C)N)S(=O)(=O)C1C | false | CCC1CC(C(C)C)C(C)(C)C1C | C=C1OCCS1(=O)=O | 201.247 | 48.9752 | -0.0306 | 4 | 1 | 24 | 69.39 |
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