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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C#C)C1=C(Cl)C=NC(=O)N=N1 | C#CC(C)c1nnc(=O)ncc1Cl | false | CCC(C)C1CCC(C)CCC1C | O=c1ncccnn1 | 195.609 | 48.355 | 0.6219 | 4 | 0 | 19 | 55.74 |
CC1CNC2=C(SC=C12)C(=C)C#C | C#CC(=C)c1scc2c1NCC2C | false | CCC(C)C1CCC2C(C)CCC12 | c1scc2c1CCN2 | 189.283 | 59.0907 | 2.9235 | 2 | 1 | 24 | 12.03 |
OCC1NS(=O)(=O)C2C3CC3CC12 | O=S1(=O)NC(CO)C2CC3CC3C21 | false | CCC1CC(C)(C)C2C3CC3CC12 | O=S1(=O)NCC2CC3CC3C21 | 203.263 | 46.4213 | -0.6951 | 3 | 2 | 26 | 66.4 |
CC1OC2=NSC(CONC=O)=C12 | CC1Oc2nsc(CONC=O)c21 | false | CCCCCC1CCC2CC(C)C12 | c1snc2c1CO2 | 200.219 | 45.1457 | 0.7741 | 5 | 1 | 21 | 60.45 |
OS(=O)(=O)C(CC1CC=NO1)C#C | C#CC(CC1CC=NO1)S(=O)(=O)O | false | CCC(CC1CCCC1)C(C)(C)C | C1=NOCC1 | 203.219 | 46.7686 | 0.0408 | 4 | 1 | 22 | 75.96 |
CCS(=O)(=O)C#CC(=O)N1CCC1 | CCS(=O)(=O)C#CC(=O)N1CCC1 | true | CCC(C)(C)CCC(C)C1CCC1 | C1CNC1 | 201.247 | 48.4338 | -0.3857 | 3 | 0 | 24 | 54.45 |
CC1=CC(CC=C)C(=C)S(=O)(=O)C1 | C=CCC1C=C(C)CS(=O)(=O)C1=C | false | CCCC1CC(C)CC(C)(C)C1C | C=C1CC=CCS1(=O)=O | 198.287 | 54.9878 | 2.0671 | 2 | 0 | 27 | 34.14 |
ON1C2CCC3NC23C(=O)S1(=O)=O | O=C1C23NC2CCC3N(O)S1(=O)=O | false | CC1C2CCC3CC32C(C)C1(C)C | O=C1C23NC2CCC3NS1(=O)=O | 204.207 | 40.229 | -1.5794 | 5 | 2 | 21 | 96.62 |
CN=C(C)NC1=CC2=C(SN=N2)S1 | CN=C(C)Nc1cc2nnsc2s1 | false | CCC(C)CC1CC2CCCC2C1 | c1cc2nnsc2s1 | 212.303 | 57.9477 | 2.2129 | 5 | 1 | 21 | 50.17 |
CCC1=C(N)N=CC(C(N)=O)=C1Cl | CCc1c(N)ncc(C(N)=O)c1Cl | false | CCC1C(C)CCC(C(C)C)C1C | c1ccncc1 | 199.641 | 51.5553 | 0.9785 | 3 | 2 | 23 | 82 |
CN1C(=O)SC2=C1CC=C2CC=C | C=CCC1=CCc2c1sc(=O)n2C | false | CCCC1CCC2C(C)C(C)CC12 | O=c1[nH]c2c(s1)C=CC2 | 193.271 | 56.055 | 1.9624 | 3 | 0 | 24 | 22 |
NC12CCC(OC1)C2C1=NSC=C1 | NC12CCC(OC1)C2c1ccsn1 | false | CC12CCC(CC1)C2C1CCCC1 | c1cc(C2C3CCC2OC3)ns1 | 196.275 | 50.7474 | 1.1168 | 4 | 1 | 25 | 48.14 |
CCC=CC=NOS(=O)(=O)C1CO1 | CCC=CC=NOS(=O)(=O)C1CO1 | true | CCCCCCCC(C)(C)C1CC1 | C1CO1 | 205.235 | 47.6678 | 0.6411 | 5 | 0 | 24 | 68.26 |
CCC1CC=C(CC)N1C(=S)NN | CCC1=CCC(CC)N1C(=S)NN | false | CCC(C)C1C(CC)CCC1CC | C1=CNCC1 | 199.323 | 58.8301 | 1.5128 | 2 | 2 | 30 | 41.29 |
CN1N=C(C)C(CCS1(=O)=O)C=O | CC1=NN(C)S(=O)(=O)CCC1C=O | false | CCC1CCC(C)(C)C(C)CC1C | O=S1(=O)CCCC=NN1 | 204.251 | 48.8298 | -0.1573 | 4 | 0 | 25 | 66.81 |
CC(=O)C1(CNC2=C1C=CS2)C#N | CC(=O)C1(C#N)CNc2sccc21 | false | CCC1(C(C)C)CCC2CCCC21 | c1cc2c(s1)NCC2 | 192.243 | 50.7807 | 1.52398 | 4 | 1 | 21 | 52.89 |
O=S1(=O)NCC2=CC(CC#C)=CN12 | C#CCc1cc2n(c1)S(=O)(=O)NC2 | false | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)NCc2cccn21 | 196.231 | 48.1265 | -0.1401 | 3 | 1 | 21 | 51.1 |
OCCC1=CCOCC2=C1SN=N2 | OCCC1=CCOCc2nnsc21 | false | CCCC1CCCCC2CCCC12 | C1=Cc2snnc2COC1 | 198.247 | 49.2448 | 0.8341 | 5 | 1 | 23 | 55.24 |
CN(C)C1=C(O)SC(=C1)C(=C)C#C | C#CC(=C)c1cc(N(C)C)c(O)s1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | c1ccsc1 | 193.271 | 58.1778 | 2.1661 | 3 | 1 | 24 | 23.47 |
O=S1(=O)COC2=CCC3CC3ON12 | O=S1(=O)COC2=CCC3CC3ON21 | false | CC1(C)CCC2CCC3CC3CC21 | O=S1(=O)COC2=CCC3CC3ON21 | 203.219 | 42.3908 | 0.1711 | 4 | 0 | 22 | 55.84 |
CCOS(=O)(=O)C(C)NCC(C)O | CCOS(=O)(=O)C(C)NCC(C)O | true | CCCC(C)(C)C(C)CCC(C)C | 211.283 | 49.6913 | -0.3309 | 5 | 2 | 30 | 75.63 | |
C=C1CCNC(=S)N1S(=O)(=O)C#N | C=C1CCNC(=S)N1S(=O)(=O)C#N | true | CCC(C)(C)C1C(C)CCCC1C | C=C1CCNC(=S)N1 | 217.275 | 50.7295 | -0.10882 | 4 | 1 | 20 | 73.2 |
COC(=CC=NN)C1=NC=C(C)S1 | COC(=CC=NN)c1ncc(C)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1cscn1 | 197.263 | 54.5164 | 1.38332 | 5 | 1 | 24 | 60.5 |
OC(CNCCC1=CSN=N1)C#C | C#CC(O)CNCCc1csnn1 | false | CCC(C)CCCCC1CCCC1 | c1csnn1 | 197.263 | 51.3225 | -0.3357 | 5 | 2 | 24 | 58.04 |
CC1=C(CNCC(N)CO)SN=N1 | Cc1nnsc1CNCC(N)CO | false | CCC(C)CCCC1CCCC1C | c1csnn1 | 202.283 | 51.4139 | -0.74428 | 6 | 3 | 27 | 84.06 |
CC1(C)OC1C(=N)N(O)S(C)(=O)=O | CC1(C)OC1C(=N)N(O)S(C)(=O)=O | true | CC(C(C)C(C)(C)C)C1CC1(C)C | C1CO1 | 208.239 | 45.148 | -0.20813 | 5 | 2 | 25 | 93.99 |
O=CNC(C=CC#C)C1=NSC=C1 | C#CC=CC(NC=O)c1ccsn1 | false | CCCCC(CCC)C1CCCC1 | c1cnsc1 | 192.243 | 52.0277 | 1.1196 | 3 | 1 | 21 | 41.99 |
CN(C)C1(C)CS(=O)(=O)C1NC=O | CN(C)C1(C)CS(=O)(=O)C1NC=O | true | CCCC1C(C)(C)CC1(C)C(C)C | O=S1(=O)CCC1 | 206.267 | 48.8665 | -1.1928 | 4 | 1 | 27 | 66.48 |
CC=CCC1=C(SC=C1C#N)C#C | C#Cc1scc(C#N)c1CC=CC | false | CCCCC1C(CC)CCC1CC | c1ccsc1 | 187.267 | 55.487 | 2.71968 | 2 | 0 | 22 | 23.79 |
O=C1CC2(C#N)C3OC3S(=O)(=O)C12 | N#CC12CC(=O)C1S(=O)(=O)C1OC12 | false | CCC12CC(C)C1C(C)(C)C1CC12 | O=C1CC2C3OC3S(=O)(=O)C12 | 199.187 | 39.0388 | -1.00892 | 5 | 0 | 18 | 87.53 |
CS(=O)(=O)CC=CC#CCN1CC1 | CS(=O)(=O)CC=CC#CCN1CC1 | true | CC(C)(C)CCCCCCC1CC1 | C1CN1 | 199.275 | 53.0668 | -0.0938 | 3 | 0 | 26 | 37.15 |
ClC1=CSC2=C1CNCC(=O)C2=C | C=C1C(=O)CNCc2c(Cl)csc21 | false | CC1CCCC2C(C)CCC2C1C | C=C1C(=O)CNCc2ccsc21 | 213.689 | 55.0767 | 2.087 | 3 | 1 | 21 | 29.1 |
N=C1CS(=O)(=O)C2OCCC=C2N1 | N=C1CS(=O)(=O)C2OCCC=C2N1 | true | CC1CC2CCCCC2C(C)(C)C1 | N=C1CS(=O)(=O)C2OCCC=C2N1 | 202.235 | 47.0892 | -0.38803 | 4 | 2 | 23 | 79.25 |
CC1C2NC(C)(C1O)C1=NSN=C21 | CC1C2NC(C)(c3nsnc32)C1O | false | CC1C2CC(C)(C1C)C1CCCC21 | C1CC2NC1c1nsnc12 | 197.263 | 48.3085 | 0.4082 | 5 | 2 | 24 | 58.04 |
CNC1=C(COC(=O)C#N)N=CS1 | CNc1scnc1COC(=O)C#N | false | CCC(C)CCC1CCCC1CC | c1cscn1 | 197.219 | 47.0697 | 0.75158 | 6 | 1 | 20 | 75.01 |
COC1OCC2C1N=C1SC=NN21 | COC1OCC2C1N=C1SC=NN12 | false | CCC1CCC2C3CCCC3CC12 | C1=NN2C(=NC3COCC32)S1 | 199.235 | 49.682 | 0.088 | 6 | 0 | 22 | 46.42 |
CNCC(OC=C(C)C)S(C)(=O)=O | CNCC(OC=C(C)C)S(C)(=O)=O | true | CCCC(CCC(C)C)C(C)(C)C | 207.295 | 53.0745 | 0.5168 | 4 | 1 | 30 | 55.4 | |
CN=C1CCNN2SC(O)=CC2=N1 | CN=C1CCNN2SC(O)=CC2=N1 | true | CCC1CCCC2CC(C)CC2C1 | N=C1CCNN2SC=CC2=N1 | 198.251 | 53.5555 | 0.6847 | 5 | 2 | 23 | 60.22 |
CC(=C)C1=C(C)SC=C1CCCO | C=C(C)c1c(CCCO)csc1C | false | CCCCC1CCC(C)C1C(C)C | c1ccsc1 | 196.315 | 59.1708 | 3.01452 | 2 | 1 | 29 | 20.23 |
NCC1=C(Cl)C=CC=C1ONC=N | N=CNOc1cccc(Cl)c1CN | false | CCCCC1CCCC(C)C1CC | c1ccccc1 | 199.641 | 51.8908 | 1.28917 | 3 | 3 | 23 | 71.13 |
OC12CC1C=CS(=O)(=O)C2CC=O | O=CCC1C2(O)CC2C=CS1(=O)=O | false | CCCC1C(C)(C)CCC2CC21C | O=S1(=O)C=CC2CC2C1 | 202.231 | 45.5856 | -0.3629 | 4 | 1 | 23 | 71.44 |
OC(C#C)C(=O)C1C2CNC(=S)N12 | C#CC(O)C(=O)C1C2CNC(=S)N21 | false | CCC(C)C(C)C1C2CCC(C)C21 | S=C1NCC2CN12 | 196.231 | 49.8625 | -1.5095 | 3 | 2 | 21 | 52.34 |
CONS(=O)(=O)C1CCN1CCN | CONS(=O)(=O)C1CCN1CCN | true | CCCC1CCC1C(C)(C)CCC | C1CNC1 | 209.271 | 48.0969 | -1.5423 | 5 | 2 | 28 | 84.66 |
C1CCCN=C2N=CSN2OCC1 | C1=NC2=NCCCCCCON2S1 | false | C1CCCCC2CCCC2CCC1 | C1=NC2=NCCCCCCON2S1 | 199.279 | 54.644 | 1.8401 | 5 | 0 | 26 | 37.19 |
CN(N=C(C)OC1CNC1)C(N)=S | CC(=NN(C)C(N)=S)OC1CNC1 | false | CC(CC1CCC1)CC(C)C(C)C | C1CNC1 | 202.283 | 55.4001 | -0.5164 | 4 | 2 | 27 | 62.88 |
CC=CC1C(C)OC1CS(N)(=O)=O | CC=CC1C(C)OC1CS(N)(=O)=O | true | CCCC1C(C)CC1CC(C)(C)C | C1COC1 | 205.279 | 50.6132 | 0.2545 | 3 | 1 | 28 | 69.39 |
NC1=C(NC(=N)C#N)C=C(S1)C#C | C#Cc1cc(NC(=N)C#N)c(N)s1 | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 190.231 | 53.6288 | 1.22435 | 4 | 3 | 19 | 85.69 |
CC1(C)OCC(NC(N)=S)S1(=O)=O | CC1(C)OCC(NC(N)=S)S1(=O)=O | true | CC(C)CC1CCC(C)(C)C1(C)C | O=S1(=O)CCOC1 | 224.307 | 52.6599 | -0.6732 | 4 | 2 | 25 | 81.42 |
CCC1CCN(C)C2=NSN=C2O1 | CCC1CCN(C)c2nsnc2O1 | false | CCC1CCC(C)C2CCCC2C1 | C1CNc2nsnc2OC1 | 199.279 | 52.503 | 1.5354 | 5 | 0 | 26 | 38.25 |
N=C1CN2SN(C3CC3)C(=O)C2=N1 | N=C1CN2SN(C3CC3)C(=O)C2=N1 | true | CC1CC2CC(C3CC3)C(C)C2C1 | N=C1CN2SN(C3CC3)C(=O)C2=N1 | 196.235 | 49.3267 | 0.24557 | 4 | 1 | 21 | 59.76 |
CC1=NSC2=C1OC=CN2C(N)=O | Cc1nsc2c1OC=CN2C(N)=O | false | CC(C)C1CCCC2C(C)CCC12 | C1=COc2cnsc2N1 | 197.219 | 48.6814 | 1.20022 | 4 | 1 | 20 | 68.45 |
CNN1C=C2N(SC(=O)C2=C1)C=N | CNn1cc2c(=O)sn(C=N)c2c1 | false | CCC1CC2C(C)CC(CC)C2C1 | O=c1s[nH]c2c[nH]cc12 | 196.235 | 53.5414 | 0.49297 | 6 | 2 | 21 | 62.81 |
CC(O)C1(O)C(=C)C(C)NS1(=O)=O | C=C1C(C)NS(=O)(=O)C1(O)C(C)O | false | CC1CC(C)(C)C(C)(C(C)C)C1C | C=C1CNS(=O)(=O)C1 | 207.251 | 47.2881 | -1.0665 | 4 | 3 | 26 | 86.63 |
COC1=CSC2=C1C(=C)C=NC2=O | C=C1C=NC(=O)c2scc(OC)c21 | false | CCC1CCC2C(C)CCC(C)C12 | C=C1C=NC(=O)c2sccc21 | 193.227 | 52.7275 | 1.9945 | 3 | 0 | 20 | 38.66 |
CC(C=C)C(CCN)N(O)C(N)=S | C=CC(C)C(CCN)N(O)C(N)=S | false | CCCC(C(C)CC)C(C)C(C)C | 203.311 | 57.2313 | 0.4607 | 3 | 3 | 30 | 75.51 | |
CC(C)(CS(N)(=O)=O)C1=NC=NS1 | CC(C)(CS(N)(=O)=O)c1ncns1 | false | CC(C)(C)CC(C)(C)C1CCCC1 | c1ncsn1 | 221.307 | 50.9092 | 0.1042 | 5 | 1 | 24 | 85.94 |
CC1=CC(CNC1)S(=O)(=O)CC=O | CC1=CC(S(=O)(=O)CC=O)CNC1 | false | CCCC(C)(C)C1CCCC(C)C1 | C1=CCNCC1 | 203.263 | 50.2655 | -0.4818 | 4 | 1 | 26 | 63.24 |
CC12ONC(=S)NC3C1C2CC3=O | CC12ONC(=S)NC3C(=O)CC1C32 | false | CC1CCC2(C)C3CC(C)C(C1)C32 | O=C1CC2C3ONC(=S)NC1C23 | 198.247 | 48.7514 | -0.2582 | 3 | 2 | 23 | 50.36 |
CCC(C1=CC=CS1)C1=NC=NS1 | CCC(c1cccs1)c1ncns1 | false | CCC(C1CCCC1)C1CCCC1 | c1csc(Cc2ncns2)c1 | 210.327 | 56.362 | 3.1415 | 4 | 0 | 23 | 25.78 |
CC1CC(=C)CNC1CNC(N)=S | C=C1CNC(CNC(N)=S)C(C)C1 | false | CC(C)CCC1CCC(C)CC1C | C=C1CCCNC1 | 199.323 | 59.4998 | 0.3738 | 2 | 3 | 30 | 50.08 |
OS(=O)(=O)C#CCCNCCC=O | O=CCCNCCC#CS(=O)(=O)O | false | CCCCCCCCCC(C)(C)C | 205.235 | 47.4923 | -0.5962 | 4 | 2 | 24 | 83.47 | |
O=S1(=O)CNCCC2OCC=CC12 | O=S1(=O)CNCCC2OCC=CC21 | false | CC1(C)CCCCC2CCCCC21 | O=S1(=O)CNCCC2OCC=CC21 | 203.263 | 49.0745 | -0.3244 | 4 | 1 | 26 | 55.4 |
NCC1(CC2=NSC(O)=C2)CCO1 | NCC1(Cc2cc(O)sn2)CCO1 | false | CCC1(CC2CCC(C)C2)CCC1 | c1cc(CC2CCO2)ns1 | 200.263 | 49.8372 | 0.509 | 5 | 2 | 25 | 68.37 |
CCC(=N)N(NCC=C)C(=S)NC | C=CCNN(C(=N)CC)C(=S)NC | false | CCCCC(C(C)CC)C(C)CC | 200.311 | 59.7141 | 0.87057 | 3 | 3 | 29 | 51.15 | |
CCC1CC1CN1CCN(C)C1=S | CCC1CC1CN1CCN(C)C1=S | true | CCC1CC1CC1CCC(C)C1C | S=C1NCCN1CC1CC1 | 198.335 | 58.689 | 1.5648 | 1 | 0 | 31 | 6.48 |
CCC1C2COS(=O)(=O)C2CN1C | CCC1C2COS(=O)(=O)C2CN1C | true | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)OCC2CNCC21 | 205.279 | 48.8588 | 0.0552 | 4 | 0 | 28 | 46.61 |
CC=CCC(N=CN)S(=O)(=O)NN | CC=CCC(N=CN)S(=O)(=O)NN | true | CCCCC(CCC)C(C)(C)CC | 206.271 | 52.1413 | -0.9412 | 4 | 3 | 27 | 110.57 | |
CC1C(CS(=O)(=O)N(O)C=C)N1C | C=CN(O)S(=O)(=O)CC1C(C)N1C | false | CCC(C)C(C)(C)CC1C(C)C1C | C1CN1 | 206.267 | 48.6223 | -0.1466 | 4 | 1 | 27 | 60.62 |
CC12C3CCC1C3CC1=C2SN=N1 | CC12c3snnc3CC3C1CCC32 | false | CC12C3CCCC3CC3C1CCC32 | C1c2nnsc2C2C3CCC2C13 | 192.287 | 50.669 | 2.0079 | 3 | 0 | 25 | 25.78 |
C#CCCC1C2CC1C1=C2SC=C1 | C#CCCC1C2CC1c1sccc12 | false | CCCCC1C2CC1C1CCCC12 | c1cc2c(s1)C1CC2C1 | 188.295 | 55.975 | 3.3622 | 1 | 0 | 25 | 0 |
CC12CC1(O)C=CS(=O)(=O)CC2O | CC12CC1(O)C=CS(=O)(=O)CC2O | true | CC1CC(C)(C)CCC2(C)CC12C | O=S1(=O)C=CC2CC2CC1 | 204.247 | 46.6074 | -0.5695 | 4 | 2 | 25 | 74.6 |
CC#CC1=C(Cl)C2=C(S1)C(=C)C=C2 | C=C1C=Cc2c1sc(C#CC)c2Cl | false | CCCC1CC2C(C)CCC2C1C | C=C1C=Cc2ccsc21 | 206.697 | 59.949 | 3.8129 | 1 | 0 | 20 | 0 |
CCC1=NC(=N)C2=C1N(C)C=C2Cl | CCC1=NC(=N)c2c(Cl)cn(C)c21 | false | CCC1CC(C)C2C(C)CC(C)C12 | N=C1N=Cc2[nH]ccc21 | 195.653 | 54.0797 | 2.21657 | 2 | 1 | 23 | 41.14 |
ClC1=C(OC2=C1NCCCO2)C=C | C=Cc1oc2c(c1Cl)NCCCO2 | false | CCC1CC2CCCCCC2C1C | c1cc2c(o1)OCCCN2 | 199.637 | 52.4107 | 2.7704 | 3 | 1 | 23 | 34.4 |
CC(=C)OC1=CC(=CS1)C(N)CO | C=C(C)Oc1cc(C(N)CO)cs1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1ccsc1 | 199.275 | 53.7752 | 1.6526 | 4 | 2 | 26 | 55.48 |
CC(=N)N1CC2=NOC=C2S1(=O)=O | CC(=N)N1Cc2nocc2S1(=O)=O | false | CC(C)C1CC2CCCC2C1(C)C | O=S1(=O)NCc2nocc21 | 201.207 | 42.6325 | 0.17607 | 5 | 1 | 20 | 87.26 |
NC(=N)C1=CN=C(C1=C)S(N)(=O)=O | C=C1C(C(=N)N)=CN=C1S(N)(=O)=O | false | CC(C)C1CCC(C(C)(C)C)C1C | C=C1C=CN=C1 | 200.223 | 49.6793 | -0.93693 | 4 | 3 | 21 | 122.39 |
CC(=C)C(=N)N1NC(=O)C(Cl)=C1O | C=C(C)C(=N)n1[nH]c(=O)c(Cl)c1O | false | CC(C)C(C)C1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 201.613 | 49.6662 | 0.93687 | 4 | 3 | 21 | 81.87 |
CC(N)C(=O)N1NC(=S)NC(C)=C1 | CC1=CN(C(=O)C(C)N)NC(=S)N1 | false | CC1CC(C)CC(C(C)C(C)C)C1 | S=C1NC=CNN1 | 200.267 | 53.1218 | -0.5838 | 3 | 3 | 25 | 70.39 |
CC(C)OCC1=NSC=C1C(C)C | CC(C)OCc1nscc1C(C)C | false | CC(C)CCC1CCCC1C(C)C | c1cnsc1 | 199.319 | 56.128 | 3.1915 | 3 | 0 | 30 | 22.12 |
CC(CN1CC1)ON(C=N)C(N)=S | CC(CN1CC1)ON(C=N)C(N)=S | true | CCC(CC(C)CC1CC1)C(C)C | C1CN1 | 202.283 | 54.3951 | -0.22523 | 4 | 2 | 27 | 65.35 |
CNS(=O)(=O)C1=C(O)N(O)C=C1C | CNS(=O)(=O)c1c(C)cn(O)c1O | false | CCC(C)(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 206.223 | 44.2638 | -0.35248 | 5 | 3 | 23 | 91.56 |
C=CCCNN1C=CCNS1(=O)=O | C=CCCNN1C=CCNS1(=O)=O | true | CCCCCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 203.267 | 50.7182 | -0.2692 | 3 | 2 | 26 | 61.44 |
N=CN1N=C(CC2CCO2)SC1=O | N=Cn1nc(CC2CCO2)sc1=O | false | CCC1CC(CC2CCC2)CC1C | O=c1[nH]nc(CC2CCO2)s1 | 199.235 | 48.6167 | 0.09137 | 6 | 1 | 22 | 67.97 |
COCC1CNC(=S)NCC1=NN | COCC1CNC(=S)NCC1=NN | true | CCCC1CCC(C)CCC1CC | N=C1CCNC(=S)NC1 | 202.283 | 55.5918 | -0.9586 | 4 | 3 | 27 | 71.67 |
OS(=O)(=O)C1=NNCC(=C)CCO1 | C=C1CCOC(S(=O)(=O)O)=NNC1 | false | CC1CCCC(C(C)(C)C)CCC1 | C=C1CCOC=NNC1 | 206.223 | 46.6953 | -0.2887 | 5 | 2 | 23 | 87.99 |
CCN=C(NC=C)N1CCNC1=S | C=CNC(=NCC)N1CCNC1=S | false | CCCC(CCC)C1CCCC1C | S=C1NCCN1 | 198.295 | 58.6154 | 0.2855 | 2 | 2 | 27 | 39.66 |
CC1(C)N=C2NSC(=O)N2C1C=O | CC1(C)N=C2NSC(=O)N2C1C=O | true | CCC1C2C(C)CCC2CC1(C)C | O=C1SNC2=NCCN12 | 199.235 | 49.3277 | 0.3755 | 5 | 1 | 22 | 61.77 |
CC(=O)N1N=CC(Cl)=C1OCC=O | CC(=O)n1ncc(Cl)c1OCC=O | false | CCCCC1C(C)CCC1C(C)C | c1cn[nH]c1 | 202.597 | 45.0965 | 0.7743 | 5 | 0 | 20 | 61.19 |
NC(=O)C(=O)C1=C(O)N=C(S1)C#C | C#Cc1nc(O)c(C(=O)C(N)=O)s1 | false | CCC1CC(C)C(C(C)C(C)C)C1 | c1cscn1 | 196.187 | 45.2387 | -0.502 | 5 | 2 | 17 | 93.28 |
CC1C2C3NC1COS(=O)(=O)OC23 | CC1C2COS(=O)(=O)OC3C(N2)C13 | false | CC1C2CCC(C)(C)CC3C(C2)C13 | O=S1(=O)OCC2CC3C(N2)C3O1 | 205.235 | 43.1105 | -0.7471 | 5 | 1 | 24 | 64.63 |
CNN(C1COC(C1)C=C)C(N)=S | C=CC1CC(N(NC)C(N)=S)CO1 | false | CCC1CCC(C(CC)C(C)C)C1 | C1CCOC1 | 201.295 | 56.0261 | 0.0099 | 3 | 2 | 28 | 50.52 |
C=CC1=CSC(COCCC#C)=C1 | C#CCCOCc1cc(C=C)cs1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 192.283 | 57.516 | 2.931 | 2 | 0 | 25 | 9.23 |
N=C1N=C2SC=NN2OC2CC1C2 | N=C1N=C2SC=NN2OC2CC1C2 | true | CC1CC2CCCC2CC2CC1C2 | N=C1N=C2SC=NN2OC2CC1C2 | 196.235 | 50.6807 | 1.03557 | 5 | 1 | 21 | 61.04 |
O=S1(=O)CCCC2=NN=CCC2N1 | O=S1(=O)CCCC2=NN=CCC2N1 | true | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)CCCC2=NN=CCC2N1 | 201.251 | 50.4885 | -0.1013 | 4 | 1 | 24 | 70.89 |
CNC1=NC(OCC2CN2)=C(O)S1 | CNc1nc(OCC2CN2)c(O)s1 | false | CCC1CC(C)C(CCC2CC2)C1 | c1nc(OCC2CN2)cs1 | 201.251 | 50.6112 | 0.241 | 6 | 3 | 24 | 76.32 |
COC1=NNC(C2CC=NN2)=C1Cl | COc1n[nH]c(C2CC=NN2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | C1=NNC(c2ccn[nH]2)C1 | 200.629 | 49.1354 | 1.0919 | 4 | 2 | 22 | 62.3 |
CON1C=C2N=C(C)N=C2C(Cl)=C1 | COn1cc2nc(C)nc-2c(Cl)c1 | false | CCC1CC(C)C2CC(C)CC2C1 | c1nc2cc[nH]cc-2n1 | 197.625 | 48.895 | 1.40312 | 4 | 0 | 21 | 39.94 |
NS(=O)(=O)C1OC=CN(C=O)C1=C | C=C1C(S(N)(=O)=O)OC=CN1C=O | false | CCC1CCCC(C(C)(C)C)C1C | C=C1COC=CN1 | 204.207 | 44.1632 | -0.9255 | 4 | 1 | 21 | 89.7 |
CNCC1NC(=S)NC=CCC1N | CNCC1NC(=S)NC=CCC1N | true | CCCC1CC(C)CCCCC1C | S=C1NC=CCCCN1 | 200.311 | 58.3165 | -0.7168 | 3 | 4 | 29 | 62.11 |
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