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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=NNC(C#C)S(=O)(=O)C(=C)C#N | C#CC(NN=C)S(=O)(=O)C(=C)C#N | false | CCCC(CC)C(C)(C)C(C)CC | 197.219 | 48.9785 | -0.39702 | 5 | 1 | 20 | 82.32 | |
OC1CCC1CC=CS(=O)(=O)C=C | C=CS(=O)(=O)C=CCC1CCC1O | false | CCC(C)(C)CCCC1CCC1C | C1CCC1 | 202.275 | 51.6046 | 1.2194 | 3 | 1 | 27 | 54.37 |
ClC1=COC(=C1)N1C(=N)COC1=O | N=C1COC(=O)N1c1cc(Cl)co1 | false | CC1CCC(C2C(C)CCC2C)C1 | N=C1COC(=O)N1c1ccco1 | 200.581 | 45.2717 | 1.86687 | 4 | 1 | 18 | 66.53 |
CC1C=CS(=O)(=O)N(C(C)=C)C1=C | C=C(C)N1C(=C)C(C)C=CS1(=O)=O | false | CC(C)C1C(C)C(C)CCC1(C)C | C=C1CC=CS(=O)(=O)N1 | 199.275 | 53.0168 | 1.8289 | 2 | 0 | 26 | 37.38 |
CCOCC1N=CN(O)CS1(=O)=O | CCOCC1N=CN(O)CS1(=O)=O | true | CCCCC1CCC(C)CC1(C)C | O=S1(=O)CN=CNC1 | 208.239 | 46.1853 | -0.5456 | 6 | 1 | 25 | 79.2 |
NC1=NN=C(CC(CCO)C#C)S1 | C#CC(CCO)Cc1nnc(N)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1nncs1 | 197.263 | 52.0512 | 0.2946 | 5 | 2 | 24 | 72.03 |
CCC1(CCC1)OCC1=CSC=C1 | CCC1(OCc2ccsc2)CCC1 | false | CCC1(CCC2CCCC2)CCC1 | c1cc(COC2CCC2)cs1 | 196.315 | 55.981 | 3.5974 | 2 | 0 | 29 | 9.23 |
OCC(O)C1=NC=C(Cl)C(=O)N=C1 | O=c1ncc(C(O)CO)ncc1Cl | false | CCC(C)C1CCC(C)C(C)CC1 | O=c1ccnccn1 | 202.597 | 45.3576 | -0.4841 | 5 | 2 | 20 | 83.31 |
C=C1CS(=O)(=O)N=C2C=CN=NN12 | C=C1CS(=O)(=O)N=C2C=CN=NN12 | true | CC1CC(C)(C)CC2CCCCC12 | C=C1CS(=O)(=O)N=C2C=CN=NN12 | 198.207 | 46.1968 | 0.4385 | 5 | 0 | 19 | 74.46 |
COC1C(=O)NC(=S)NCC1(C)C | COC1C(=O)NC(=S)NCC1(C)C | true | CCC1C(C)CC(C)CCC1(C)C | O=C1CCCNC(=S)N1 | 202.279 | 53.3214 | 0.0319 | 3 | 2 | 27 | 50.36 |
CS(=O)(=O)NC1=NC2=C(CCO2)C1 | CS(=O)(=O)NC1=NC2=C(CCO2)C1 | true | CC(C)(C)CC1CC2CCCC2C1 | C1=NC2=C(C1)CCO2 | 202.235 | 47.6265 | -0.0303 | 4 | 1 | 23 | 67.76 |
CCC1CC(C1)C=CS(=O)(=O)NC | CCC1CC(C=CS(=O)(=O)NC)C1 | false | CCC1CC(CCC(C)(C)CC)C1 | C1CCC1 | 203.307 | 53.6245 | 1.4855 | 2 | 1 | 30 | 46.17 |
O=S(=O)(COCC#N)C1=NNCC1 | N#CCOCS(=O)(=O)C1=NNCC1 | false | CCCCCC(C)(C)C1CCCC1 | C1=NNCC1 | 203.223 | 45.4065 | -0.79432 | 6 | 1 | 22 | 91.55 |
O=S(=O)(C(OC1CC1)C#C)C1CO1 | C#CC(OC1CC1)S(=O)(=O)C1CO1 | false | CCC(CC1CC1)C(C)(C)C1CC1 | O=S(=O)(COC1CC1)C1CO1 | 202.231 | 45.3878 | -0.1042 | 4 | 0 | 23 | 55.9 |
O=C1OC2CC1NNS(=O)(=O)NC2 | O=C1OC2CNS(=O)(=O)NNC1C2 | false | CC1CC2CCC(C)(C)CCC1C2 | O=C1OC2CNS(=O)(=O)NNC1C2 | 207.211 | 41.4789 | -2.3873 | 5 | 3 | 22 | 96.53 |
OCC1CNC=CS(=O)(=O)C=CC1 | O=S1(=O)C=CCC(CO)CNC=C1 | false | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C=CCCCNC=C1 | 203.263 | 50.3953 | -0.0121 | 4 | 2 | 26 | 66.4 |
CC(C)C(=O)C1=CC2=C(C1)C=CS2 | CC(C)C(=O)C1=Cc2sccc2C1 | false | CC(C)C(C)C1CC2CCCC2C1 | C1=Cc2sccc2C1 | 192.283 | 55.845 | 2.9127 | 2 | 0 | 25 | 17.07 |
OC1C(C2=NOC=C12)C1=CN=CS1 | OC1c2conc2C1c1cncs1 | false | CC1C2CCCC2C1C1CCCC1 | c1ncc(C2Cc3conc32)s1 | 194.215 | 45.4198 | 1.31 | 5 | 1 | 19 | 59.15 |
C=CC1=CC(SN1C=N)=NOC=O | C=Cc1cc(=NOC=O)sn1C=N | false | CCCCC1CC(CC)C(CC)C1 | N=c1cc[nH]s1 | 197.219 | 49.2937 | 0.63647 | 6 | 1 | 20 | 67.44 |
NC(=O)NCC1=NSC2=C1COC2 | NC(=O)NCc1nsc2c1COC2 | false | CC(C)CCC1CCC2CCCC21 | c1nsc2c1COC2 | 199.235 | 47.0301 | 0.3416 | 4 | 2 | 22 | 77.24 |
NS(=O)(=O)C(CC1CO1)C(=C)C#C | C#CC(=C)C(CC1CO1)S(N)(=O)=O | false | CCC(C)C(CC1CC1)C(C)(C)C | C1CO1 | 201.247 | 49.2252 | -0.3782 | 3 | 1 | 24 | 72.69 |
CS(=O)(=O)C1CC2OC(C1)C1OC21 | CS(=O)(=O)C1CC2OC(C1)C1OC21 | true | CC(C)(C)C1CC2CC(C1)C1CC21 | C1CC2OC(C1)C1OC21 | 204.247 | 45.1878 | -0.2718 | 4 | 0 | 25 | 55.9 |
CON(C)C(=NN)C1=C(Cl)C=CS1 | CON(C)C(=NN)c1sccc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 219.697 | 54.8254 | 1.515 | 4 | 1 | 23 | 50.85 |
OC12C(=O)CN=C1N=CNS2(=O)=O | O=C1CN=C2N=CNS(=O)(=O)C12O | false | CC1CCC2CCCC(C)(C)C12C | O=C1CN=C2N=CNS(=O)(=O)C12 | 203.179 | 42.8063 | -2.3825 | 6 | 2 | 18 | 108.19 |
CC1=CC(C=CS(C)(=O)=O)=C(C)N1 | Cc1cc(C=CS(C)(=O)=O)c(C)[nH]1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | c1cc[nH]c1 | 199.275 | 54.1445 | 1.64684 | 2 | 1 | 26 | 49.93 |
CNC1C2C=CC(C)N(C12)C(N)=S | CNC1C2C=CC(C)N(C(N)=S)C21 | false | CCC1C2CCC(C)C(C(C)C)C12 | C1=CC2CC2NC1 | 197.307 | 57.3521 | 0.0767 | 2 | 2 | 28 | 41.29 |
CCC1=C(C)C(=NN)C(Cl)=C(O)N1 | CCc1[nH]c(O)c(Cl)c(=NN)c1C | false | CCC1CC(C)C(C)C(CC)C1C | N=c1cc[nH]cc1 | 201.657 | 51.3329 | 1.01892 | 3 | 3 | 25 | 74.4 |
CC1CCCN=C2N(O)SC=C2C1 | CC1CCCN=C2C(=CSN2O)C1 | false | CC1CCCCC2C(C)CCC2C1 | C1=C2CCCCCN=C2NS1 | 198.291 | 54.6165 | 2.4418 | 4 | 1 | 27 | 35.83 |
CC(=C)C1(N)CC1C1=NSN=C1C | C=C(C)C1(N)CC1c1nsnc1C | false | CC1CCCC1C1CC1(C)C(C)C | c1nsnc1C1CC1 | 195.291 | 53.7364 | 1.60742 | 4 | 1 | 26 | 51.8 |
CC(C)(CN)C1C2CNC(=S)NN12 | CC(C)(CN)C1C2CNC(=S)NN21 | false | CCC(C)(C)C1C2CCC(C)CC21 | S=C1NCC2CN2N1 | 200.311 | 55.9868 | -0.5832 | 3 | 3 | 29 | 53.09 |
CC(=C)C1(C)CNC2=C1C(O)=CS2 | C=C(C)C1(C)CNc2scc(O)c21 | false | CC1CCC2CCC(C)(C(C)C)C12 | c1cc2c(s1)NCC2 | 195.287 | 56.6395 | 2.713 | 3 | 2 | 26 | 32.26 |
NC(N)=CC=NN1C=CC(Cl)=C1O | NC(N)=CC=Nn1ccc(Cl)c1O | false | CC(C)CCCC1CCC(C)C1C | c1cc[nH]c1 | 200.629 | 51.4546 | 0.4398 | 5 | 3 | 22 | 89.56 |
CC(=C)C=C(CCC=O)NC(N)=S | C=C(C)C=C(CCC=O)NC(N)=S | false | CCCCC(CC(C)C)CC(C)C | 198.291 | 58.1161 | 1.2587 | 2 | 2 | 27 | 55.12 | |
OCC12NCC1C1CNC2S1(=O)=O | O=S1(=O)C2CNC1C1(CO)NCC21 | false | CCC12CCC1C1CCC2C1(C)C | O=S1(=O)C2CNC1C1NCC12 | 204.251 | 45.808 | -2.3368 | 5 | 3 | 25 | 78.43 |
NC1=NC=C2C3OC(C12O)S3(=O)=O | NC1=NC=C2C3OC(C21O)S3(=O)=O | false | CC1CCC2C3CC(C3(C)C)C12C | O=S1(=O)C2OC1C1C=NC=C12 | 202.191 | 42.236 | -1.917 | 6 | 2 | 19 | 101.98 |
COC12CC(C=C1)C1=C2C(N)=NS1 | COC12C=CC(C1)c1snc(N)c12 | false | CCC12CCC(C1)C1CCC(C)C12 | C1=CC2CC1c1cnsc12 | 194.259 | 51.7114 | 1.6241 | 4 | 1 | 23 | 48.14 |
O=C1CNCC11CCONC(=S)N1 | O=C1CNCC12CCONC(=S)N2 | false | CC1CCCCC2(CCCC2C)C1 | O=C1CNCC12CCONC(=S)N2 | 201.251 | 50.0461 | -1.3031 | 4 | 3 | 24 | 62.39 |
N#CC=NN=CCOC1=NC=CS1 | N#CC=NN=CCOc1nccs1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 194.219 | 50.206 | 1.10208 | 6 | 0 | 19 | 70.63 |
CC1=NC2=C(NC2=O)C2=C1N=CS2 | Cc1nc2c(c3scnc13)NC2=O | false | CC1CC2C(C)CC2C2CCCC12 | O=C1Nc2c1ncc1ncsc21 | 191.215 | 50.1052 | 1.56542 | 4 | 1 | 18 | 54.88 |
CC(C)N1C(=S)NC(C#C)C1(C)C | C#CC1NC(=S)N(C(C)C)C1(C)C | false | CCC1CC(C)C(C(C)C)C1(C)C | S=C1NCCN1 | 196.319 | 59.4087 | 1.3653 | 1 | 1 | 29 | 15.27 |
OC1CC=CS(=O)(=O)C=CC2NC12 | O=S1(=O)C=CCC(O)C2NC2C=C1 | false | CC1CCCC(C)(C)CCC2CC12 | O=S1(=O)C=CCCC2NC2C=C1 | 201.247 | 48.5353 | -0.4664 | 4 | 2 | 24 | 76.31 |
N=C1N2CC2C23CC12S(=O)(=O)CO3 | N=C1N2CC2C23CC12S(=O)(=O)CO3 | true | CC1C2CC2C23CCC(C)(C)C12C3 | N=C1N2CC2C23CC12S(=O)(=O)CO3 | 200.219 | 43.1715 | -1.05473 | 4 | 1 | 21 | 70.23 |
CN(C=N)C(=N)C1=C(C=CS1)C#C | C#Cc1ccsc1C(=N)N(C)C=N | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 191.259 | 55.6294 | 1.59364 | 3 | 2 | 22 | 50.94 |
C=NOC1=NC2=NSC=C2C=CN1 | C=NOC1=Nc2nscc2C=CN1 | false | CCCC1CCCC2CCCC2C1 | C1=Cc2csnc2N=CN1 | 194.219 | 52.0127 | 1.3367 | 6 | 1 | 19 | 58.87 |
CC(CO)NN1C=C2N=CSC2=N1 | CC(CO)Nn1cc2ncsc2n1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2c[nH]nc2s1 | 198.251 | 51.3135 | 0.4171 | 6 | 2 | 23 | 62.97 |
O=C1SNC2=C1NC1CC(C#N)C21 | N#CC1CC2Nc3c([nH]sc3=O)C12 | false | CCC1CC2CC3C(C)CCC3C12 | O=c1s[nH]c2c1NC1CCC21 | 193.231 | 48.8114 | 0.85758 | 4 | 2 | 20 | 68.68 |
CC1=CNN=C1C1=C2COC2=NS1 | Cc1c[nH]nc1-c1snc2c1CO2 | false | CC1CCCC1C1CCC2CCC21 | c1cc(-c2snc3c2CO3)n[nH]1 | 193.231 | 48.7647 | 1.73402 | 4 | 1 | 20 | 50.8 |
C=C1CC2CC1CCCS(=O)(=O)C2 | C=C1CC2CC1CCCS(=O)(=O)C2 | true | CC1CC2CC1CCCC(C)(C)C2 | C=C1CC2CC1CCCS(=O)(=O)C2 | 200.303 | 53.2418 | 1.7774 | 2 | 0 | 29 | 34.14 |
C=C1CS(=O)(=O)NC2=C1C(=O)N=C2 | C=C1CS(=O)(=O)NC2=C1C(=O)N=C2 | true | CC1CCC2CC(C)(C)CC(C)C12 | C=C1CS(=O)(=O)NC2=C1C(=O)N=C2 | 198.203 | 46.5875 | -0.6593 | 3 | 1 | 19 | 75.6 |
CC1C(N)C2=CC(=O)SN2C1C#C | C#CC1C(C)C(N)c2cc(=O)sn21 | false | CCC1C(C)C(C)C2CC(C)CC12 | O=c1cc2n(s1)CCC2 | 194.259 | 52.5414 | 0.7336 | 4 | 1 | 23 | 48.02 |
CC=C1CS(=O)(=O)CC=NN=C1C | CC=C1CS(=O)(=O)CC=NN=C1C | true | CCC1CC(C)(C)CCCCC1C | C=C1C=NN=CCS(=O)(=O)C1 | 200.263 | 54.0118 | 0.8078 | 4 | 0 | 25 | 58.86 |
CN1C(=O)NC(N)=C1C1=NSC=C1 | Cn1c(-c2ccsn2)c(N)[nH]c1=O | false | CC1CC(C)C(C2CCCC2)C1C | O=c1[nH]cc(-c2ccsn2)[nH]1 | 196.235 | 51.5541 | 0.4191 | 5 | 2 | 21 | 76.7 |
CC1CC2C1CNC1=NSC(=N)N21 | CC1CC2C1CNc1nsc(=N)n12 | false | CC1CC2C1CCC1CCC(C)C12 | N=c1snc2n1C1CCC1CN2 | 196.279 | 50.7564 | 1.04667 | 5 | 2 | 25 | 53.7 |
CCC1C(O)C2=CSC(C)=C2C1O | CCC1C(O)c2csc(C)c2C1O | false | CCC1C(C)C2CCC(C)C2C1C | c1scc2c1CCC2 | 198.287 | 52.7566 | 2.16312 | 3 | 2 | 27 | 40.46 |
O=S1(=O)OC2CC3OC2C=CC3O1 | O=S1(=O)OC2C=CC3OC2CC3O1 | false | CC1(C)CC2CCC3CC2CC3C1 | O=S1(=O)OC2C=CC3OC2CC3O1 | 204.203 | 41.0838 | -0.2575 | 5 | 0 | 21 | 61.83 |
CC1=CSC2=C1N1C=C(O)N=C1C2 | Cc1csc2c1-n1cc(O)nc1C2 | false | CC1CC2CC3CCC(C)C3C2C1 | c1cn2c(n1)Cc1sccc1-2 | 192.243 | 50.6488 | 1.85202 | 4 | 1 | 21 | 38.05 |
CC1=CC(C(=C)O1)C1=COC=C1Cl | C=C1OC(C)=CC1c1cocc1Cl | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1OC=CC1c1ccoc1 | 196.633 | 50.441 | 3.4643 | 2 | 0 | 22 | 22.37 |
CCOS(=O)(=O)NC(=CC)C(C)C | CC=C(NS(=O)(=O)OCC)C(C)C | false | CCCC(C)(C)CC(CC)C(C)C | 207.295 | 52.2765 | 1.4171 | 3 | 1 | 30 | 55.4 | |
CC1CNC(=O)NOC2=CSC1=C2 | CC1CNC(=O)NOc2csc1c2 | false | CC1CCC2CCC(C2)C(C)CC1 | O=C1NCCc2cc(cs2)ON1 | 198.247 | 49.8964 | 1.4582 | 3 | 2 | 23 | 50.36 |
ON1N=CC=C1C1=C(N=CS1)C#C | C#Cc1ncsc1-c1ccnn1O | false | CCC1CCCC1C1CCCC1C | c1cc(-c2cncs2)[nH]n1 | 191.215 | 48.4545 | 1.2252 | 5 | 1 | 18 | 50.94 |
CC1CC2(C1)N(O)S(=O)(=O)NC2=N | CC1CC2(C1)C(=N)NS(=O)(=O)N2O | false | CC1CC2(C1)C(C)CC(C)(C)C2C | N=C1NS(=O)(=O)NC12CCC2 | 205.239 | 44.5367 | -0.32843 | 4 | 3 | 24 | 93.49 |
CN1CCC2=C1SC(=C2)C(=N)NO | CN1CCc2cc(C(=N)NO)sc21 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2c(s1)NCC2 | 197.263 | 53.0439 | 1.04457 | 4 | 3 | 24 | 59.35 |
CC(=C)CC1=COC2=C1C(O)=CS2 | C=C(C)Cc1coc2scc(O)c12 | false | CC(C)CC1CCC2CCC(C)C21 | c1cc2ccsc2o1 | 194.255 | 54.2738 | 3.3185 | 3 | 1 | 23 | 33.37 |
NC1(CS(=O)(=O)OC1=C)C1COC1 | C=C1OS(=O)(=O)CC1(N)C1COC1 | false | CC1CC(C)(C)CC1(C)C1CCC1 | C=C1OS(=O)(=O)CC1C1COC1 | 205.235 | 45.2392 | -0.796 | 5 | 1 | 24 | 78.62 |
CC1=COCCC1CN(O)C(N)=S | CC1=COCCC1CN(O)C(N)=S | true | CC(C)C(C)CC1CCCCC1C | C1=COCCC1 | 202.279 | 53.0939 | 0.8615 | 3 | 2 | 27 | 58.72 |
CC1C(=C)C2OCC1(C#C)S2(=O)=O | C#CC12COC(C(=C)C1C)S2(=O)=O | false | CCC12CCC(C(C)C1C)C2(C)C | C=C1CC2COC1S2(=O)=O | 198.243 | 48.5278 | 0.3354 | 3 | 0 | 23 | 43.37 |
CCC1=CC(O)C(C)=C1S(O)(=O)=O | CCC1=CC(O)C(C)=C1S(=O)(=O)O | false | CCC1CC(C)C(C)C1C(C)(C)C | C1=CCC=C1 | 204.247 | 48.6294 | 0.8591 | 3 | 2 | 25 | 74.6 |
COC(=O)C1=CC=CC2=C1C=NS2 | COC(=O)c1cccc2sncc12 | false | CCC(C)C1CCCC2CCCC21 | c1ccc2sncc2c1 | 193.227 | 50.9595 | 2.0829 | 4 | 0 | 20 | 39.19 |
CN1C2C1C(=CC2N)C1=CN=NS1 | CN1C2C(c3cnns3)=CC(N)C21 | false | CC1CC(C2CCCC2)C2C(C)C12 | C1=C(c2cnns2)C2NC2C1 | 194.263 | 51.2004 | -0.055 | 5 | 1 | 23 | 54.81 |
CN1N=C2SN3CCOC3=C2C1=O | Cn1nc2sn3c(c-2c1=O)OCC3 | false | CC1CC2CC3CCCC3C2C1C | O=c1[nH]nc2sn3c(c1-2)OCC3 | 197.219 | 47.462 | 0.1405 | 6 | 0 | 20 | 49.05 |
CC1CNNC(=S)N1N=CC(C)=C | C=C(C)C=NN1C(=S)NNCC1C | false | CC(C)CCC1C(C)CCCC1C | S=C1NCCNN1 | 198.295 | 58.3434 | 0.6315 | 3 | 2 | 27 | 39.66 |
CN1C(CS(=O)(=O)N1C(N)=O)C=C | C=CC1CS(=O)(=O)N(C(N)=O)N1C | false | CCC1CC(C)(C)C(C(C)C)C1C | O=S1(=O)CCNN1 | 205.239 | 46.9572 | -0.8881 | 4 | 1 | 24 | 83.71 |
CNC1CN2C1=C(CO)C(Cl)=C2O | CNC1Cn2c(O)c(Cl)c(CO)c21 | false | CCC1CC2C(C)C(C)C(CC)C12 | c1cc2n(c1)CC2 | 202.641 | 48.8303 | 0.6135 | 4 | 3 | 24 | 57.42 |
CC1CC(=C)C2(C)CS(=O)(=O)N2O1 | C=C1CC(C)ON2C1(C)CS2(=O)=O | false | CC1CC(C)C2(C)CC(C)(C)C2C1 | C=C1CCON2C1CS2(=O)=O | 203.263 | 48.3348 | 0.6705 | 3 | 0 | 26 | 46.61 |
CNN1CC2=C(SC(=N)N2C)C1=O | CNN1Cc2c(sc(=N)n2C)C1=O | false | CCC1CC2C(C)C(C)CC2C1C | N=c1[nH]c2c(s1)C(=O)NC2 | 198.251 | 48.0779 | -0.34373 | 5 | 2 | 23 | 61.12 |
CN1CC(C1)C1=C(N)OC(O)=C1Cl | CN1CC(c2c(N)oc(O)c2Cl)C1 | false | CC1CC(C2C(C)CC(C)C2C)C1 | c1cc(C2CNC2)co1 | 202.641 | 50.0332 | 1.2498 | 4 | 2 | 24 | 62.63 |
CC1=C(CC2=C(Cl)C=NS2)SC=N1 | Cc1ncsc1Cc1sncc1Cl | false | CC1CCCC1CC1CCCC1C | c1cc(Cc2cncs2)sn1 | 230.745 | 56.781 | 3.15222 | 4 | 0 | 20 | 25.78 |
CC1=C(C)S(=O)(=O)CC2OCC=C12 | CC1=C(C)S(=O)(=O)CC2OCC=C12 | true | CC1C2CCCC2CC(C)(C)C1C | O=S1(=O)C=CC2=CCOC2C1 | 200.259 | 49.9838 | 1.0339 | 3 | 0 | 25 | 43.37 |
CC1=COC2=C1S(=O)(=O)CC1OC21 | Cc1coc2c1S(=O)(=O)CC1OC21 | false | CC1CCC2C3CC3CC(C)(C)C12 | O=S1(=O)CC2OC2c2occc21 | 200.215 | 43.1118 | 0.81522 | 4 | 0 | 21 | 59.81 |
CC1CC1(C)OC1=CC=C(CN)S1 | CC1CC1(C)Oc1ccc(CN)s1 | false | CCC1CCC(CC2(C)CC2C)C1 | c1csc(OC2CC2)c1 | 197.303 | 55.0244 | 2.3841 | 3 | 1 | 28 | 35.25 |
O=CC1=C(SN=C1)C(CC#C)C#C | C#CCC(C#C)c1sncc1C=O | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 189.239 | 52.5255 | 1.6957 | 3 | 0 | 20 | 29.96 |
NC(=S)N1C=C2OC(CC#C)C2=N1 | C#CCC1Oc2cn(C(N)=S)nc21 | false | CCCC1CC2CC(C(C)C)CC12 | c1[nH]nc2c1OC2 | 193.231 | 51.2294 | 0.4316 | 4 | 1 | 20 | 53.07 |
CCC(CC1=CSC=N1)C1CCN1 | CCC(Cc1cscn1)C1CCN1 | false | CCC(CC1CCCC1)C1CCC1 | c1nc(CCC2CCN2)cs1 | 196.319 | 56.0067 | 2.0737 | 3 | 1 | 29 | 24.92 |
O=C(N=C1NC(=S)NC1C#C)C#N | C#CC1NC(=S)NC1=NC(=O)C#N | false | CCC(C)CC1CC(C)CC1CC | N=C1CNC(=S)N1 | 192.203 | 49.5454 | -1.08542 | 3 | 2 | 17 | 77.28 |
CC(C)CS(=O)(=O)OCC(=O)CO | CC(C)CS(=O)(=O)OCC(=O)CO | true | CCC(C)CCC(C)(C)CC(C)C | 210.251 | 46.6696 | -0.4498 | 5 | 1 | 27 | 80.67 | |
CC1=CC(=N)NC2=NSC(N)=C2O1 | CC1=CC(=N)Nc2nsc(N)c2O1 | false | CC1CC(C)CC2C(C)CCC2C1 | N=C1C=COc2csnc2N1 | 196.235 | 52.2608 | 1.41067 | 5 | 3 | 21 | 84.02 |
CC(=N)NC1=NC(N)=C(CC=C)S1 | C=CCc1sc(NC(C)=N)nc1N | false | CCCC1CC(CC(C)C)CC1C | c1cscn1 | 196.279 | 57.4508 | 1.86287 | 4 | 3 | 25 | 74.79 |
CN1OC(=O)C2=CC(O)CN2C1=S | CN1OC(=O)C2=CC(O)CN2C1=S | true | CC1CC2C(C)CC(C)C(C)C2C1 | O=C1ONC(=S)N2CCC=C12 | 200.219 | 47.2488 | -0.7647 | 4 | 1 | 21 | 53.01 |
C=CCCCON1CCNNC1=S | C=CCCCON1CCNNC1=S | true | CCCCCCC1CCCCC1C | S=C1NCCNN1 | 201.295 | 55.8254 | 0.5789 | 3 | 2 | 28 | 36.53 |
S=C1NC2CC=CC2C2=NC=CN12 | S=C1NC2CC=CC2c2nccn21 | false | CC1CC2CCCC2C2CCCC12 | S=C1NC2CC=CC2c2nccn21 | 191.259 | 53.6447 | 1.0314 | 3 | 1 | 22 | 29.85 |
NN1C(CCS1(=O)=O)(C=C)C1CC1 | C=CC1(C2CC2)CCS(=O)(=O)N1N | false | CCC1(C2CC2)CCC(C)(C)C1C | O=S1(=O)CCC(C2CC2)N1 | 202.279 | 50.0822 | 0.2304 | 3 | 1 | 27 | 63.4 |
CN1CCC2(C)CN2C2=NSC=C12 | CN1CCC2(C)CN2c2nscc21 | false | CC1CCC2(C)CC2C2CCCC12 | c1snc2c1NCCC1CN21 | 195.291 | 55.752 | 1.5617 | 4 | 0 | 26 | 19.14 |
C=C1CS(=O)(=O)CNCC2CC1N2 | C=C1CS(=O)(=O)CNCC2CC1N2 | true | CC1CC(C)(C)CCCC2CC1C2 | C=C1CS(=O)(=O)CNCC2CC1N2 | 202.279 | 51.1252 | -0.7514 | 4 | 2 | 27 | 58.2 |
CNC1=CC(=CS1)C1=CCCC1C | CNc1cc(C2=CCCC2C)cs1 | false | CCC1CCC(C2CCCC2C)C1 | C1=C(c2ccsc2)CCC1 | 193.315 | 60.2407 | 3.6031 | 2 | 1 | 28 | 12.03 |
C#CC1=C2C3CCOC3OC2=NS1 | C#Cc1snc2c1C1CCOC1O2 | false | CCC1CCC2CC3CCCC3C12 | c1snc2c1C1CCOC1O2 | 193.227 | 47.775 | 1.3468 | 4 | 0 | 20 | 31.35 |
CC(C)N(C1CC1)C1=CSC(N)=N1 | CC(C)N(c1csc(N)n1)C1CC1 | false | CC1CCC(C(C(C)C)C2CC2)C1 | c1nc(NC2CC2)cs1 | 197.307 | 57.1634 | 2.1025 | 4 | 1 | 28 | 42.15 |
CC(O)C(=N)NNC1=CSN=C1C | Cc1nscc1NNC(=N)C(C)O | false | CC(C)C(C)CCC1CCCC1C | c1cnsc1 | 200.267 | 53.0169 | 0.72609 | 5 | 4 | 25 | 81.03 |
CC12NS(=O)(=O)NC1C(C#C)C2=O | C#CC1C(=O)C2(C)NS(=O)(=O)NC12 | false | CCC1C(C)C2(C)CC(C)(C)CC12 | O=C1CC2NS(=O)(=O)NC12 | 200.219 | 44.7142 | -1.6166 | 3 | 2 | 21 | 75.27 |
OC1=CSC=C1C1(CC(=O)O1)C#C | C#CC1(c2cscc2O)CC(=O)O1 | false | CCC1(C2CCCC2C)CC(C)C1 | O=C1CC(c2ccsc2)O1 | 194.211 | 47.2038 | 1.2291 | 4 | 1 | 19 | 46.53 |
C#CC#CCN=C1NC(=NS1)C#C | C#CC#CCN=c1[nH]c(C#C)ns1 | false | CCCCCCC1CCC(CC)C1 | N=c1[nH]cns1 | 187.227 | 51.4387 | -0.0102 | 3 | 1 | 18 | 41.04 |
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