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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC1(C)CN2CC2(C)S1(=O)=O | CCCC1(C)CN2CC2(C)S1(=O)=O | true | CCCC1(C)CC2CC2(C)C1(C)C | O=S1(=O)CCN2CC21 | 203.307 | 52.2108 | 1.0054 | 3 | 0 | 30 | 37.15 |
CC1=C(N)C(O)=C(CC(=N)NO)S1 | Cc1sc(CC(=N)NO)c(O)c1N | false | CCC(C)CC1CC(C)C(C)C1C | c1ccsc1 | 201.251 | 51.4861 | 0.84289 | 5 | 5 | 24 | 102.36 |
CCC1N=C2NC(=N)SN2C1C=O | CCC1N=C2NC(=N)SN2C1C=O | true | CCC1CC2CC(C)CC2C1CC | N=C1NC2=NCCN2S1 | 198.251 | 51.6584 | 0.19027 | 5 | 2 | 23 | 68.55 |
CC(=O)N1C(=S)NN=C(C)C1(C)C | CC(=O)N1C(=S)NN=C(C)C1(C)C | true | CC(C)C1C(C)CCC(C)C1(C)C | S=C1NCC=NN1 | 199.279 | 55.4417 | 0.8775 | 3 | 1 | 26 | 44.7 |
CON1C(C=CC)=CCNS1(=O)=O | CC=CC1=CCNS(=O)(=O)N1OC | false | CCCC1CCCC(C)(C)C1CC | O=S1(=O)NC=CCN1 | 204.251 | 48.6675 | 0.1578 | 3 | 1 | 25 | 58.64 |
CNC1=C(Cl)C(CC(=O)NO)=CO1 | CNc1occ(CC(=O)NO)c1Cl | false | CCC(C)CC1CCC(CC)C1C | c1ccoc1 | 204.613 | 46.8979 | 1.0226 | 4 | 3 | 22 | 74.5 |
CNNS(=O)(=O)C1OC1C#CC#N | CNNS(=O)(=O)C1OC1C#CC#N | true | CCCCC1CC1C(C)(C)CCC | C1CO1 | 201.207 | 43.1652 | -1.70792 | 5 | 2 | 20 | 94.52 |
CCS(=O)(=O)NC1C(C)C1C=NO | CCS(=O)(=O)NC1C(C)C1C=NO | true | CCCC1C(C)C1CC(C)(C)CC | C1CC1 | 206.267 | 49.317 | 0.0202 | 4 | 2 | 27 | 78.76 |
COC1=C2CNC2=C(Cl)C(OC)=N1 | COc1nc(OC)c2c(c1Cl)NC2 | false | CCC1CC(CC)C2CCC2C1C | c1cc2c(cn1)CN2 | 200.625 | 49.6777 | 1.6777 | 4 | 1 | 22 | 43.38 |
CC1=NN=CCC11CC(O)S1(=O)=O | CC1=NN=CCC12CC(O)S2(=O)=O | false | CC1CC2(CCCCC2C)C1(C)C | O=S1(=O)CCC12C=NN=CC2 | 202.235 | 48.4926 | -0.2875 | 5 | 1 | 23 | 79.09 |
CC1N2C(=S)NCCC12CC(O)=O | CC1N2C(=S)NCCC12CC(=O)O | false | CC(C)CC12CCCC(C)C1C2C | S=C1NCCC2CN12 | 200.263 | 51.5025 | 0.1822 | 2 | 2 | 25 | 52.34 |
O=C1CNC2(CC2)S(=O)(=O)NC=C1 | O=C1C=CNS(=O)(=O)C2(CC2)NC1 | false | CC1CCCC(C)(C)C2(CC1)CC2 | O=C1C=CNS(=O)(=O)C2(CC2)NC1 | 202.235 | 46.1702 | -0.9181 | 4 | 2 | 23 | 75.27 |
CCCC(C)=CC(=C)N(O)C(N)=S | C=C(C=C(C)CCC)N(O)C(N)=S | false | CCCC(C)CC(C)C(C)C(C)C | 200.307 | 58.2159 | 2.1813 | 2 | 2 | 29 | 49.49 | |
CC(=O)C=C(N)C1C=CCS1(=O)=O | CC(=O)C=C(N)C1C=CCS1(=O)=O | true | CC(C)CC(C)C1CCCC1(C)C | O=S1(=O)CC=CC1 | 201.247 | 49.6662 | -0.2288 | 4 | 1 | 24 | 77.23 |
O=C1C2CCC2N2CS(=O)(=O)CN12 | O=C1C2CCC2N2CS(=O)(=O)CN12 | true | CC1C2CCC2C2CC(C)(C)CC12 | O=C1C2CCC2N2CS(=O)(=O)CN12 | 202.235 | 43.8508 | -0.8324 | 4 | 0 | 23 | 57.69 |
CCC1=COC=C(OS1(=O)=O)C=C | C=CC1=COC=C(CC)S(=O)(=O)O1 | false | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)C=COC=CO1 | 202.231 | 47.7438 | 1.6418 | 4 | 0 | 23 | 52.6 |
NNC(=S)N1C=CC2CC1C1CC21 | NNC(=S)N1C=CC2CC1C1CC21 | true | CCC(C)C1CCC2CC1C1CC21 | C1=CC2CC(N1)C1CC21 | 195.291 | 54.3921 | 0.5885 | 2 | 2 | 26 | 41.29 |
CNCC1=C(CCCC1)S(C)(=O)=O | CNCC1=C(S(C)(=O)=O)CCCC1 | false | CCCC1CCCCC1C(C)(C)C | C1=CCCCC1 | 203.307 | 54.2645 | 1.0785 | 3 | 1 | 30 | 46.17 |
CC1OC2C1C1C3C1S(=O)(=O)NC23 | CC1OC2C3NS(=O)(=O)C4C3C4C12 | false | CC1CC2C3CC(C)(C)C4C3C4C12 | O=S1(=O)NC2C3OCC3C3C2C31 | 201.247 | 44.4365 | -0.6803 | 3 | 1 | 24 | 55.4 |
OC1C=COC(=C)C2=C1SC(=O)N2 | C=C1OC=CC(O)c2sc(=O)[nH]c21 | false | CC1CC2C(C)CCCC(C)C2C1 | C=C1OC=CCc2sc(=O)[nH]c21 | 197.215 | 49.1585 | 0.9844 | 4 | 2 | 20 | 62.32 |
NS(=O)(=O)C1=NN=C(O1)C(=O)C=C | C=CC(=O)c1nnc(S(N)(=O)=O)o1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | c1nnco1 | 203.179 | 40.1987 | -0.9143 | 6 | 1 | 18 | 116.15 |
NCC=CC=C(CS(N)(=O)=O)C=C | C=CC(=CC=CCN)CS(N)(=O)=O | false | CCCCCC(CC)CC(C)(C)C | 202.279 | 54.4486 | -0.0978 | 3 | 2 | 27 | 86.18 | |
CCC1C(C)C1CNC(=S)N1CC1 | CCC1C(C)C1CNC(=S)N1CC1 | true | CCC1C(C)C1CCC(C)C1CC1 | S=C(NCC1CC1)N1CC1 | 198.335 | 58.6087 | 1.4686 | 1 | 1 | 31 | 15.04 |
CCC1C(N)COS(=O)(=O)N1N=C | C=NN1C(CC)C(N)COS1(=O)=O | false | CCC1C(C)CCC(C)(C)C1CC | O=S1(=O)NCCCO1 | 207.255 | 48.3142 | -0.7151 | 5 | 1 | 26 | 84.99 |
CC=C1OCS(=O)(=O)N1C(C)(C)C | CC=C1OCS(=O)(=O)N1C(C)(C)C | true | CCC1CCC(C)(C)C1C(C)(C)C | C=C1NS(=O)(=O)CO1 | 205.279 | 50.2208 | 1.2657 | 3 | 0 | 28 | 46.61 |
COC=C(C=O)C1=NC(NS1)=NC | CN=c1nc(C(C=O)=COC)s[nH]1 | false | CCCC(CC)C1CCC(CC)C1 | N=c1ncs[nH]1 | 199.235 | 49.0017 | 0.1879 | 5 | 1 | 22 | 67.34 |
CC1OCC2NC(=S)N(NC=O)C12 | CC1OCC2NC(=S)N(NC=O)C21 | false | CCCC1C(C)CC2CCC(C)C21 | S=C1NC2COCC2N1 | 201.251 | 49.7624 | -1.0066 | 3 | 2 | 24 | 53.6 |
CCON=CC(CCO)S(C)(=O)=O | CCON=CC(CCO)S(C)(=O)=O | true | CCCCCC(CCC)C(C)(C)C | 209.267 | 50.4526 | -0.1957 | 5 | 1 | 28 | 75.96 | |
ClC1=C(NC=C1)OC1C2CC1OC2 | Clc1cc[nH]c1OC1C2COC1C2 | false | CC1CCCC1CC1C2CCC1C2 | c1c[nH]c(OC2C3COC2C3)c1 | 199.637 | 48.0657 | 1.8342 | 2 | 1 | 23 | 34.25 |
O=CC12CN3CC(CC13)CS2(=O)=O | O=CC12CN3CC(CC31)CS2(=O)=O | false | CCC12CC3CC(CC31)CC2(C)C | O=S1(=O)CC2CC3C1CN3C2 | 201.247 | 46.0498 | -0.9434 | 4 | 0 | 24 | 54.45 |
NC1=NSC(=N1)C(C=C)(C#N)C#N | C=CC(C#N)(C#N)c1nc(N)ns1 | false | CCC(CC)(CC)C1CCC(C)C1 | c1ncsn1 | 191.219 | 47.4224 | 0.59126 | 6 | 1 | 18 | 99.38 |
OC1CC(=C)C2C(N2C=O)S1(=O)=O | C=C1CC(O)S(=O)(=O)C2C1N2C=O | false | CCC1C2C(C)CC(C)C(C)(C)C12 | C=C1CCS(=O)(=O)C2NC12 | 203.219 | 44.1626 | -1.1538 | 4 | 1 | 22 | 74.45 |
O=C1ON=C(OC2(CC2)C2CN2)S1 | O=c1onc(OC2(C3CN3)CC2)s1 | false | CC1CCC(CC2(C3CC3)CC2)C1 | O=c1onc(OC2(C3CN3)CC2)s1 | 200.219 | 45.0337 | -0.0205 | 6 | 1 | 21 | 74.27 |
ON1C=NC2CNC2C=CNC1=S | ON1C=NC2CNC2C=CNC1=S | true | CC1CCCC2CCC2CCC1C | S=C1NC=CC2NCC2N=CN1 | 198.251 | 52.5699 | -0.5519 | 4 | 3 | 23 | 59.89 |
ON1CC(CC(=C)NC1=S)OC=C | C=COC1CC(=C)NC(=S)N(O)C1 | false | CCCC1CC(C)CC(C)C(C)C1 | C=C1CCCNC(=S)N1 | 200.263 | 53.0532 | 0.9982 | 3 | 2 | 25 | 44.73 |
NNC1=CC2=C(OC1C=C)C=CS2 | C=CC1Oc2ccsc2C=C1NN | false | CCC1CC2CCCC2CC1CC | C1=Cc2sccc2OC1 | 194.259 | 54.2321 | 1.4993 | 4 | 2 | 23 | 47.28 |
CCC1(CC=O)NC(=S)N(O)C1C | CCC1(CC=O)NC(=S)N(O)C1C | true | CCCC1(CC)CC(C)C(C)C1C | S=C1NCCN1 | 202.279 | 52.5242 | 0.692 | 3 | 2 | 27 | 52.57 |
COC1=NN=C(C=C1Cl)N1CCC1 | COc1nnc(N2CCC2)cc1Cl | false | CCC1CCC(C2CCC2)CC1C | c1cnnc(N2CCC2)c1 | 199.641 | 50.424 | 1.3487 | 4 | 0 | 23 | 38.25 |
NC(=S)N1N=CN(O)C2=CC=CC12 | NC(=S)N1N=CN(O)C2=CC=CC21 | false | CC(C)C1CCC(C)C2CCCC12 | C1=CC2NN=CNC2=C1 | 196.235 | 51.7529 | 0.0024 | 4 | 2 | 21 | 65.09 |
CC1C2C(CC#N)N2NC(=S)N1C | CC1C2C(CC#N)N2NC(=S)N1C | true | CCCC1C2CC(C)C(C)C(C)C12 | S=C1NCC2CN2N1 | 196.279 | 52.6037 | 0.07628 | 3 | 1 | 25 | 42.07 |
CC1C23C4CC4OC2C3CS1(=O)=O | CC1C23C4CC4OC2C3CS1(=O)=O | true | CC1C(C)(C)CC2C3CC4CC4C321 | O=S1(=O)CC2C3OC4CC4C23C1 | 200.259 | 45.9398 | 0.2068 | 3 | 0 | 25 | 43.37 |
ClC1=CN(CC2CN2)C2=C1C=CN2 | Clc1cn(CC2CN2)c2[nH]ccc12 | false | CC1CC(CC2CC2)C2CCCC12 | c1cc2ccn(CC3CN3)c2[nH]1 | 195.653 | 53.0894 | 1.5946 | 2 | 2 | 23 | 42.66 |
CN=C1N2C(=CSC2=NN)C=C1C | CN=C1C(C)=Cc2csc(=NN)n21 | false | CCC1CCC2CC(C)C(CC)C12 | N=C1C=Cc2csc(=N)n21 | 194.263 | 54.4674 | 0.6173 | 5 | 1 | 23 | 55.67 |
OC1=C2NCCNC(=O)N2C=C1Cl | O=C1NCCNc2c(O)c(Cl)cn21 | false | CC1CC2C(C)CCCCC2C1C | O=C1NCCNc2cccn21 | 201.613 | 48.3932 | 0.8303 | 4 | 3 | 21 | 66.29 |
CCOC1=CC=C(CC(C)CC)S1 | CCOc1ccc(CC(C)CC)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 198.331 | 58.647 | 3.7354 | 2 | 0 | 31 | 9.23 |
OC12CCCC1NNC1=NSN=C21 | OC12CCCC1NNc1nsnc12 | false | CC12CCCC1CCC1CCCC12 | C1CC2NNc3nsnc3C2C1 | 198.251 | 48.2032 | 0.2083 | 6 | 3 | 23 | 70.07 |
OC1CCC2=C1C(C#N)S(=O)(=O)C2 | N#CC1C2=C(CCC2O)CS1(=O)=O | false | CCC1C2C(C)CCC2CC1(C)C | O=S1(=O)CC2=C(CCC2)C1 | 199.231 | 45.4546 | -0.24172 | 4 | 1 | 22 | 78.16 |
CC1OC2=C(N)SC(N=CNN)=C12 | CC1Oc2c(N)sc(N=CNN)c21 | false | CCCCC1CC(C)C2CC(C)C12 | c1scc2c1CO2 | 198.251 | 53.2495 | 0.9068 | 5 | 3 | 23 | 85.66 |
CNC(C)CC1=NN(NC)C=C1Cl | CNC(C)Cc1nn(NC)cc1Cl | false | CCC(C)CC1CC(CC)CC1C | c1cn[nH]c1 | 202.689 | 54.7474 | 0.8602 | 4 | 2 | 28 | 41.88 |
O=C(CC1NCC2=C1SC=C2)C#N | N#CC(=O)CC1NCc2ccsc21 | false | CCC(C)CC1CCC2CCCC21 | c1cc2c(s1)CNC2 | 192.243 | 49.1367 | 1.37518 | 4 | 1 | 21 | 52.89 |
CC1CCC(=C)CN(C)N1C(N)=S | C=C1CCC(C)N(C(N)=S)N(C)C1 | false | CC1CCC(C)C(C(C)C)C(C)C1 | C=C1CCCNNC1 | 199.323 | 59.0904 | 1.1173 | 2 | 1 | 30 | 32.5 |
CC1C=CC=CC2=NNC(=S)NC12 | CC1C=CC=CC2=NNC(=S)NC21 | false | CC1CCC2CCCCC(C)C2C1 | S=C1NN=C2C=CC=CCC2N1 | 193.275 | 57.5364 | 0.9508 | 2 | 2 | 24 | 36.42 |
CS(=O)(=O)N=C1N=CON1C1CC1 | CS(=O)(=O)N=c1ncon1C1CC1 | false | CC(C)(C)CC1CCCC1C1CC1 | N=c1ncon1C1CC1 | 203.223 | 43.1708 | -0.3287 | 5 | 0 | 22 | 77.46 |
CN1CCC(CO)=CC(=O)S1(=O)=O | CN1CCC(CO)=CC(=O)S1(=O)=O | true | CCC1CCC(C)C(C)(C)C(C)C1 | O=C1C=CCCNS1(=O)=O | 205.235 | 46.3426 | -0.903 | 4 | 1 | 24 | 74.68 |
CC1COCCNC1C1=CN=CS1 | CC1COCCNC1c1cncs1 | false | CC1CCCCCC1C1CCCC1 | c1ncc(C2CCOCCN2)s1 | 198.291 | 52.8407 | 1.4401 | 4 | 1 | 27 | 34.15 |
CC#CC1CC=CC2=C(C1)SC=C2 | CC#CC1CC=Cc2ccsc2C1 | false | CCCC1CCCC2CCCC2C1 | C1=Cc2ccsc2CCC1 | 188.295 | 58.614 | 3.347 | 1 | 0 | 25 | 0 |
CC12OCC1C1=C(OC2=O)SC=C1 | CC12OCC1c1ccsc1OC2=O | false | CC1CC2CCCC2C2CCC12C | O=C1Oc2sccc2C2COC12 | 196.227 | 47.052 | 1.5396 | 4 | 0 | 21 | 35.53 |
CN1CCC(NNC1=S)(C#C)C#N | C#CC1(C#N)CCN(C)C(=S)NN1 | false | CCC1(CC)CCC(C)C(C)CC1 | S=C1NCCCNN1 | 194.263 | 53.2934 | -0.40342 | 3 | 2 | 23 | 51.09 |
COS(=O)(=O)N1CCC(CO)C1=C | C=C1C(CO)CCN1S(=O)(=O)OC | false | CCC1CCC(C(C)(C)CC)C1C | C=C1CCCN1 | 207.251 | 46.9676 | -0.2945 | 4 | 1 | 26 | 66.84 |
CC1(CONC(=S)N1CC=O)C#N | CC1(C#N)CONC(=S)N1CC=O | false | CCCC1C(C)CCCC1(C)CC | S=C1NCCON1 | 199.235 | 48.4737 | -0.41072 | 4 | 1 | 22 | 65.36 |
OC1C=CC(=O)CC=NNS1(=O)=O | O=C1C=CC(O)S(=O)(=O)NN=CC1 | false | CC1CCCCC(C)(C)C(C)CC1 | O=C1C=CCS(=O)(=O)NN=CC1 | 204.207 | 45.3183 | -1.261 | 5 | 2 | 21 | 95.83 |
CNC=C(C#N)C1=NN=C(CO)S1 | CNC=C(C#N)c1nnc(CO)s1 | false | CCCC(CC)C1CCC(CC)C1 | c1nncs1 | 196.235 | 48.4815 | 0.11428 | 6 | 2 | 21 | 81.83 |
CS(=O)(=O)C(O)CC(=CC=O)C#N | CS(=O)(=O)C(O)CC(C#N)=CC=O | false | CCCC(CC)CC(C)C(C)(C)C | 203.219 | 45.2276 | -0.61162 | 5 | 1 | 22 | 95.23 | |
CN1C=C(C)C2=C1OC(=O)C(Cl)=C2 | Cc1cn(C)c2oc(=O)c(Cl)cc12 | false | CC1CC2C(C)CC(C)C2CC1C | O=c1ccc2cc[nH]c2o1 | 197.621 | 51.202 | 2.09332 | 3 | 0 | 21 | 35.14 |
CC=C1C2CS(=O)(=O)C1NCC2=C | C=C1CNC2C(=CC)C1CS2(=O)=O | false | CCC1C2CC(C)(C)C1CCC2C | C=C1CNC2C(=C)C1CS2(=O)=O | 199.275 | 51.9645 | 0.4628 | 3 | 1 | 26 | 46.17 |
OCCC1=CC(CO)NNC(=S)N1 | OCCC1=CC(CO)NNC(=S)N1 | true | CCCC1CC(C)CCC(CC)C1 | S=C1NC=CCNN1 | 203.267 | 52.6647 | -1.4041 | 4 | 5 | 26 | 76.55 |
CCC1(CCC2=C1NC(=O)S2)C=O | CCC1(C=O)CCc2sc(=O)[nH]c21 | false | CCC1(CC)CCC2CC(C)CC21 | O=c1[nH]c2c(s1)CCC2 | 197.259 | 51.2937 | 1.2293 | 3 | 1 | 24 | 49.93 |
NN1CCN2C(=N)SC=C2CC1=O | N=c1scc2n1CCN(N)C(=O)C2 | false | CC1CCC2C(C)CCC2CC1C | N=c1scc2n1CCNC(=O)C2 | 198.251 | 47.7681 | -0.71253 | 5 | 2 | 23 | 75.11 |
C#CC1CNC2=CC(=CS2)C=NO1 | C#CC1CNc2cc(cs2)C=NO1 | false | CCC1CCCC2CCC(CC1)C2 | C1=NOCCNc2cc1cs2 | 192.243 | 54.1087 | 1.5259 | 4 | 1 | 21 | 33.62 |
CS(=O)(=O)C1=CC2CC2NCCC1 | CS(=O)(=O)C1=CC2CC2NCCC1 | true | CC(C)(C)C1CCCCC2CC2C1 | C1=CC2CC2NCCC1 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 46.17 |
OCC1=CC(=NS1)C1COCCO1 | OCc1cc(C2COCCO2)ns1 | false | CCC1CCC(C2CCCCC2)C1 | c1cc(C2COCCO2)ns1 | 201.247 | 47.5488 | 0.7233 | 5 | 1 | 24 | 51.58 |
CCC12CCC(C1)N(N)S(=O)(=O)N2 | CCC12CCC(C1)N(N)S(=O)(=O)N2 | true | CCC12CCC(C1)C(C)C(C)(C)C2 | O=S1(=O)NC2CCC(C2)N1 | 205.283 | 48.7429 | -0.2886 | 3 | 2 | 28 | 75.43 |
CC1C2C3CCC2(C#C)C1S3(=O)=O | C#CC12CCC3C1C(C)C2S3(=O)=O | false | CCC12CCC3C1C(C)C2C3(C)C | O=S1(=O)C2CCC3C2CC31 | 196.271 | 49.6498 | 0.8313 | 2 | 0 | 25 | 34.14 |
CN=C1SC=C2N1C=NC2(C)C=O | CN=c1scc2n1C=NC2(C)C=O | false | CCC1CCC2C1CCC2(C)CC | N=c1scc2n1C=NC2 | 195.247 | 51.102 | 0.3842 | 5 | 0 | 22 | 46.72 |
N=C1N(CC#N)C=NC2=CSN=C12 | N#CCn1cnc2csnc2c1=N | false | CCCC1CCC2CCCC2C1C | N=c1[nH]cnc2csnc12 | 191.219 | 46.8727 | 0.49585 | 6 | 1 | 18 | 78.35 |
O=C1COC2=C(N1)N1C=CSC1=C2 | O=C1COc2cc3sccn3c2N1 | false | CC1CCC2CC3CCCC3C2C1 | O=C1COc2cc3sccn3c2N1 | 194.215 | 49.3987 | 1.3317 | 4 | 1 | 19 | 42.74 |
C=CC1CC2C3C(N1)S(=O)(=O)CN23 | C=CC1CC2C3C(N1)S(=O)(=O)CN23 | true | CCC1CC2C3CC(C)(C)C(C1)C23 | O=S1(=O)CN2C3CCNC1C32 | 200.263 | 48.7275 | -0.7009 | 4 | 1 | 25 | 49.18 |
CC1CN=C2NC(=S)N(N)CC12O | CC1CN=C2NC(=S)N(N)CC21O | false | CC1CC2CCC(C)C2(C)CC1C | S=C1NCC2CCN=C2N1 | 200.267 | 53.0429 | -1.1705 | 4 | 3 | 25 | 73.88 |
COCS(=O)(=O)CC=NOCC#C | C#CCON=CCS(=O)(=O)COC | false | CCCCCCCC(C)(C)CCC | 205.235 | 48.9398 | -0.3593 | 5 | 0 | 24 | 64.96 | |
CCC1(CC#C)C(N)C1NC(N)=S | C#CCC1(CC)C(N)C1NC(N)=S | false | CCCC1(CC)C(C)C1CC(C)C | C1CC1 | 197.307 | 57.8585 | -0.0512 | 2 | 3 | 28 | 64.07 |
C=NN1C(=C)OCC(=O)CS1(=O)=O | C=NN1C(=C)OCC(=O)CS1(=O)=O | true | CCC1C(C)CCC(C)CC1(C)C | C=C1NS(=O)(=O)CC(=O)CO1 | 204.207 | 45.2738 | -0.6957 | 5 | 0 | 21 | 76.04 |
OC1CC2=C(C3CC2C=C3)S1(=O)=O | O=S1(=O)C2=C(CC1O)C1C=CC2C1 | false | CC1CC2C3CCC(C3)C2C1(C)C | O=S1(=O)CCC2=C1C1C=CC2C1 | 198.243 | 47.3066 | 0.5833 | 3 | 1 | 23 | 54.37 |
COCC1CS(=O)(=O)C1(C)C(N)=N | COCC1CS(=O)(=O)C1(C)C(=N)N | false | CCCC1CC(C)(C)C1(C)C(C)C | O=S1(=O)CCC1 | 206.267 | 49.4719 | -0.62793 | 4 | 2 | 27 | 93.24 |
CC=C(NC(=N)N(C)C)S(O)(=O)=O | CC=C(NC(=N)N(C)C)S(=O)(=O)O | false | CCC(CC(C)C(C)C)C(C)(C)C | 207.255 | 49.855 | -0.17853 | 3 | 3 | 26 | 93.49 | |
CC1=C(CN)OC2=NSN=C2C1=O | Cc1c(CN)oc2nsnc2c1=O | false | CCC1CC2CCCC2C(C)C1C | O=c1ccoc2nsnc12 | 197.219 | 48.5794 | 0.41162 | 6 | 1 | 20 | 82.01 |
O=C1ONC=C1NN1CCS1(=O)=O | O=c1o[nH]cc1NN1CCS1(=O)=O | false | CC1CCCC1CC1CCC1(C)C | O=c1o[nH]cc1NN1CCS1(=O)=O | 205.195 | 43.4442 | -1.0598 | 5 | 2 | 20 | 95.41 |
ON1C(=N)SC2=C1NC(=N)C2C=C | C=CC1C(=N)Nc2c1sc(=N)n2O | false | CCC1C(C)CC2C(C)C(C)CC12 | N=C1Cc2sc(=N)[nH]c2N1 | 196.235 | 49.6356 | 0.93874 | 5 | 4 | 21 | 84.89 |
S=C1NOC2CC(C2)C2CCON12 | S=C1NOC2CC(C2)C2CCON12 | true | CC1CCC2CC(C2)C2CCCC12 | S=C1NOC2CC(C2)C2CCON12 | 200.263 | 49.5267 | 0.5906 | 3 | 1 | 25 | 33.73 |
CCC1=C2C(NC=CC2=NO)=CS1 | CCc1scc2[nH]ccc(=NO)c12 | false | CCC1CCCC2CCC(CC)C12 | N=c1cc[nH]c2cscc12 | 194.259 | 52.9032 | 2.0817 | 3 | 2 | 23 | 48.38 |
C=NNS(=O)(=O)NC1CC2NC2C1 | C=NNS(=O)(=O)NC1CC2NC2C1 | true | CCCC(C)(C)CC1CC2CC2C1 | C1CC2NC2C1 | 204.255 | 48.4739 | -1.4712 | 4 | 3 | 25 | 92.5 |
OC12C=CCCC1COCS2(=O)=O | O=S1(=O)COCC2CCC=CC21O | false | CC1(C)CCCC2CCCCC21C | O=S1(=O)COCC2CCC=CC21 | 204.247 | 46.5526 | 0.0437 | 4 | 1 | 25 | 63.6 |
C=C1C2(CC=CO2)CNCS1(=O)=O | C=C1C2(CC=CO2)CNCS1(=O)=O | true | CC1C(C)(C)CCCC12CCCC2 | C=C1C2(CC=CO2)CNCS1(=O)=O | 201.247 | 48.5025 | 0.1484 | 4 | 1 | 24 | 55.4 |
CN1N(N=CC1=O)N1C=CC(Cl)=C1 | Cn1c(=O)cnn1-n1ccc(Cl)c1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1cnn(-n2cccc2)[nH]1 | 198.613 | 47.706 | 0.3481 | 5 | 0 | 20 | 44.75 |
CCC12CC1(O)COS(=O)(=O)N2C | CCC12CC1(O)COS(=O)(=O)N2C | true | CCC12CC1(C)CCC(C)(C)C2C | O=S1(=O)NC2CC2CO1 | 207.251 | 45.2236 | -0.5232 | 4 | 1 | 26 | 66.84 |
C#CCN=C1NSC2=NC3CC3N12 | C#CCN=C1NSC2=NC3CC3N12 | true | CCCCC1CCC2CC3CC3C12 | N=C1NSC2=NC3CC3N12 | 192.247 | 53.3287 | 0.0395 | 3 | 1 | 21 | 39.99 |
CNCC12C(C)N1CC1=NSN=C21 | CNCC12c3nsnc3CN1C2C | false | CCCC12C(C)C1CC1CCCC12 | C1c2nsnc2C2CN12 | 196.279 | 50.5187 | 0.1705 | 5 | 1 | 25 | 40.82 |
O=C1CC2C3C1C1=CSN=C1CN23 | O=C1CC2C3C1c1csnc1CN23 | false | CC1CC2C3CC4CCCC4C1C23 | O=C1CC2C3C1c1csnc1CN23 | 192.243 | 47.598 | 0.7659 | 4 | 0 | 21 | 32.97 |
CC1C2NC(=S)NC2C(=C)N1C=O | C=C1C2NC(=S)NC2C(C)N1C=O | false | CCC1C(C)C2CC(C)CC2C1C | C=C1NCC2NC(=S)NC12 | 197.263 | 52.9504 | -0.4245 | 2 | 2 | 24 | 44.37 |
C1OC1C1=CC2=C(SC=N2)C=CO1 | C1=Cc2scnc2C=C(C2CO2)O1 | false | C1CC2CCCC(C3CC3)CC2C1 | C1=Cc2scnc2C=C(C2CO2)O1 | 193.227 | 49.95 | 1.8837 | 4 | 0 | 20 | 34.65 |
NC1(CCC2=C(C1)SN=N2)C=NO | NC1(C=NO)CCc2nnsc2C1 | false | CCCC1(C)CCC2CCCC2C1 | C1CCc2snnc2C1 | 198.251 | 49.1309 | 0.1843 | 6 | 2 | 23 | 84.39 |
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