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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C2=COC(=O)N2C2=CSC=C12 | Cn1c2cscc2n2c(=O)occ12 | false | CC1CCC2C(C)C3CCCC3C12 | O=c1occ2[nH]c3cscc3n12 | 194.215 | 50.287 | 1.4457 | 5 | 0 | 19 | 39.55 |
CCNS(=O)(=O)C1C2COC=CC12 | CCNS(=O)(=O)C1C2C=COCC21 | false | CCCC(C)(C)C1C2CCCCC21 | C1=CC2CC2CO1 | 203.263 | 48.4565 | 0.0842 | 3 | 1 | 26 | 55.4 |
O=S1(=O)CC(C1)C(=CC1CO1)C#N | N#CC(=CC1CO1)C1CS(=O)(=O)C1 | false | CCC(CC1CC1)C1CC(C)(C)C1 | O=S1(=O)CC(C=CC2CO2)C1 | 199.231 | 45.5798 | -0.12022 | 4 | 0 | 22 | 70.46 |
CC1=NN2C(CC#C)C2(C)S1(=O)=O | C#CCC1N2N=C(C)S(=O)(=O)C12C | false | CCCC1C2CC(C)C(C)(C)C12C | O=S1(=O)C=NN2CC21 | 198.247 | 49.5108 | 0.1719 | 4 | 0 | 23 | 49.51 |
NNC(=S)N(O)C1C2CCC=CC12 | NNC(=S)N(O)C1C2C=CCCC21 | false | CCC(C)C(C)C1C2CCCCC21 | C1=CC2CC2CC1 | 199.279 | 52.6886 | 0.3904 | 3 | 3 | 26 | 61.52 |
C=C1CS(=O)(=O)NC(=O)C1C1CC1 | C=C1CS(=O)(=O)NC(=O)C1C1CC1 | true | CC1CC(C)(C)CC(C)C1C1CC1 | C=C1CS(=O)(=O)NC(=O)C1C1CC1 | 201.247 | 47.2835 | 0.0284 | 3 | 1 | 24 | 63.24 |
CC(CNC1=NC(CO)=CS1)C=O | CC(C=O)CNc1nc(CO)cs1 | false | CCC(C)CCC1CCC(CC)C1 | c1cscn1 | 200.263 | 51.7545 | 0.8823 | 5 | 2 | 25 | 62.22 |
OCC=CC12NS(=O)(=O)C1ON=C2 | O=S1(=O)NC2(C=CCO)C=NOC21 | false | CCCCC12CCCC1C(C)(C)C2 | O=S1(=O)NC2C=NOC21 | 204.207 | 44.3773 | -1.4512 | 5 | 2 | 21 | 87.99 |
COC1=CC2=C(C=CS2)C(C1)=CO | COC1=Cc2sccc2C(=CO)C1 | false | CCC1CC(CC)C2CCCC2C1 | C=C1CC=Cc2sccc21 | 194.255 | 54.5278 | 3.038 | 3 | 1 | 23 | 29.46 |
CC12C=CC(C1=O)C1=NSC(=N)N21 | CC12C=CC(C1=O)c1nsc(=N)n12 | false | CC1CCC2C3CCC(C)(C3C)C12 | N=c1snc2n1C1C=CC2C1=O | 193.231 | 46.4947 | 0.37537 | 5 | 1 | 20 | 58.74 |
CC1CNNC(=O)OC2=NSC1=C2 | CC1CNNC(=O)Oc2cc1sn2 | false | CC1CCCC(C)C2CCC(C1)C2 | O=C1NNCCc2cc(ns2)O1 | 199.235 | 47.6914 | 0.8532 | 5 | 2 | 22 | 63.25 |
N#CCC1=NNCC2=C(O1)N=CS2 | N#CCC1=NNCc2scnc2O1 | false | CCCC1CCCC2CCCC2C1 | C1=NNCc2scnc2O1 | 194.219 | 47.2467 | 0.85228 | 6 | 1 | 19 | 70.3 |
O=C1NOCC2=NS(=O)(=O)C=C2N1 | O=C1NOCC2=NS(=O)(=O)C=C2N1 | true | CC1CCCC2CC(C)(C)CC2C1 | O=C1NOCC2=NS(=O)(=O)C=C2N1 | 203.179 | 42.0572 | -1.1434 | 4 | 2 | 18 | 96.86 |
C1C2CC1C1=NC3=C(C=CS3)C1=C2 | C1=C2C(=Nc3sccc32)C2CC1C2 | false | C1CC2CC3C4CC(C4)CC3C2C1 | C1=C2C(=Nc3sccc32)C2CC1C2 | 187.267 | 55.605 | 3.2574 | 2 | 0 | 22 | 12.36 |
CCS(=O)(=O)CC1=CCOC(C)=C1 | CCS(=O)(=O)CC1=CCOC(C)=C1 | true | CCC(C)(C)CC1CCCC(C)C1 | C1=CCOC=C1 | 202.275 | 52.1198 | 1.2815 | 3 | 0 | 27 | 43.37 |
NC(=O)C1OC2=C(CC#N)SN=C12 | N#CCc1snc2c1OC2C(N)=O | false | CCCC1CCC2C(C(C)C)CC12 | c1snc2c1OC2 | 195.203 | 43.9944 | 0.12798 | 5 | 1 | 18 | 89 |
CN1CCC23CCNS(=O)(=O)C2C13 | CN1CCC23CCNS(=O)(=O)C2C13 | true | CC1CCC23CCCC(C)(C)C2C13 | O=S1(=O)NCCC23CCNC2C31 | 202.279 | 48.7955 | -0.6178 | 3 | 1 | 27 | 49.41 |
ON=C1SNC2=C1NC1CC2C=C1 | ON=c1s[nH]c2c1NC1C=CC2C1 | false | CCC1CCC2C3CCC(C3)CC12 | N=c1s[nH]c2c1NC1C=CC2C1 | 195.247 | 49.9279 | 1.2037 | 4 | 3 | 22 | 60.41 |
CN1C=CC(=C1)N=C1N=CSN1C | Cn1ccc(N=c2ncsn2C)c1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(N=c2ncs[nH]2)c[nH]1 | 194.263 | 51.721 | 1.0525 | 5 | 0 | 23 | 35.11 |
CC12CC1(CO)CONC(=S)NN2 | CC12CC1(CO)CONC(=S)NN2 | true | CCC12CCCC(C)CCC1(C)C2 | S=C1NNC2CC2CON1 | 203.267 | 50.4979 | -0.9586 | 4 | 4 | 26 | 65.55 |
COC1=NN(C)CC(C1)S(C)(=O)=O | COC1=NN(C)CC(S(C)(=O)=O)C1 | false | CCC1CC(C)CC(C(C)(C)C)C1 | C1=NNCCC1 | 206.267 | 50.3228 | -0.305 | 5 | 0 | 27 | 58.97 |
CC1NC2CC2C=CS(=O)(=O)C=C1 | CC1C=CS(=O)(=O)C=CC2CC2N1 | false | CC1CCC(C)(C)CCC2CC2C1 | O=S1(=O)C=CCNC2CC2C=C1 | 199.275 | 51.6925 | 0.8088 | 3 | 1 | 26 | 46.17 |
CC(C)COC=CN1SC=CC1=O | CC(C)COC=Cn1sccc1=O | false | CC(C)CCCCC1CCCC1C | O=c1ccs[nH]1 | 199.275 | 54.699 | 2.0106 | 4 | 0 | 26 | 31.23 |
CC(O)CC1CN=CN1NC(N)=S | CC(O)CC1CN=CN1NC(N)=S | true | CC(C)CC1CCCC1CC(C)C | C1=NCCN1 | 202.283 | 55.2049 | -0.782 | 4 | 3 | 27 | 73.88 |
COC1=CC2=C(C1CN)C(C)=CS2 | COC1=Cc2scc(C)c2C1CN | false | CCC1CC2CCC(C)C2C1CC | C1=Cc2sccc2C1 | 195.287 | 55.8374 | 2.09972 | 3 | 1 | 26 | 35.25 |
CC1=CC(=NS1)C(CN)C1(C)CC1 | Cc1cc(C(CN)C2(C)CC2)ns1 | false | CCC(C1CCC(C)C1)C1(C)CC1 | c1cc(CC2CC2)ns1 | 196.319 | 55.9874 | 2.29392 | 3 | 1 | 29 | 38.91 |
CC(=C1CC=CC1)C1=CNC=C1Cl | CC(=C1CC=CC1)c1c[nH]cc1Cl | false | CC1CCCC1C(C)C1CCCC1 | C1=CCC(=Cc2cc[nH]c2)C1 | 193.677 | 56.7707 | 3.7916 | 0 | 1 | 25 | 15.79 |
NCCC1=C(COC=O)C=C(O)S1 | NCCc1sc(O)cc1COC=O | false | CCCCC1CC(C)CC1CCC | c1ccsc1 | 201.247 | 49.5952 | 0.6279 | 5 | 2 | 24 | 72.55 |
CC(C)C(O)C(=C)N1N=CSC1=N | C=C(C(O)C(C)C)n1ncsc1=N | false | CC(C)C(C)C(C)C1CCCC1C | N=c1[nH]ncs1 | 199.279 | 52.1335 | 0.91167 | 5 | 2 | 26 | 61.9 |
CC1CC1(C(O)C#C)S(=O)(=O)NN | C#CC(O)C1(S(=O)(=O)NN)CC1C | false | CCC(C)C1(C(C)(C)CC)CC1C | C1CC1 | 204.251 | 47.5947 | -1.4478 | 4 | 3 | 25 | 92.42 |
CC1CC11C=CCN=C2C=NSN12 | CC1CC12C=CCN=C1C=NSN12 | false | CC1CC12CCCCC1CCCC12 | C1=CC2(CC2)N2SN=CC2=NC1 | 193.275 | 55.876 | 1.6829 | 4 | 0 | 24 | 27.96 |
NCC1=COC(=NO)C2=NSC=C12 | NCc1coc(=NO)c2nscc12 | false | CCC1CCC(CC)C2CCCC12 | N=c1occc2csnc12 | 197.219 | 47.1269 | 0.6379 | 6 | 2 | 20 | 84.64 |
CC1COS(=O)(=O)CN1N=CC=C | C=CC=NN1CS(=O)(=O)OCC1C | false | CCCCC1CC(C)(C)CCC1C | O=S1(=O)CNCCO1 | 204.251 | 49.7288 | 0.1662 | 5 | 0 | 25 | 58.97 |
S=C1NCC2(C#C)C(N1)C2C1CO1 | C#CC12CNC(=S)NC1C2C1CO1 | false | CCC12CCC(C)CC1C2C1CC1 | S=C1NCC2C(N1)C2C1CO1 | 194.259 | 52.0204 | -0.5191 | 2 | 2 | 23 | 36.59 |
CC=C1C=NOCC2=C1C(Cl)=CS2 | CC=C1C=NOCc2scc(Cl)c21 | false | CCC1CCCCC2CCC(C)C12 | C=C1C=NOCc2sccc21 | 213.689 | 56.261 | 3.3208 | 3 | 0 | 21 | 21.59 |
CC1(CC2=CSC(O)=C2CN1)C=O | CC1(C=O)Cc2csc(O)c2CN1 | false | CCC1(C)CCC2C(C)CCC2C1 | c1scc2c1CCNC2 | 197.259 | 50.9965 | 1.057 | 4 | 2 | 24 | 49.33 |
NC1=CS(=O)(=O)NCC(O)COC1 | NC1=CS(=O)(=O)NCC(O)COC1 | true | CC1CCCC(C)CC(C)(C)CC1 | O=S1(=O)C=CCOCCCN1 | 208.239 | 46.0187 | -1.903 | 5 | 3 | 25 | 101.65 |
CC12OC(C=C1)C1=C(SN=C1)C2O | CC12C=CC(O1)c1cnsc1C2O | false | CC1C2CCCC2C2CCC1(C)C2 | C1=CC2OC1Cc1sncc12 | 195.243 | 48.4448 | 1.5763 | 4 | 1 | 22 | 42.35 |
N=CNS(=O)(=O)CC1NCC1C#N | N#CC1CNC1CS(=O)(=O)NC=N | false | CCCC(C)(C)CC1CCC1CC | C1CNC1 | 202.239 | 46.5999 | -1.37555 | 5 | 3 | 23 | 105.84 |
CC(=C)CC1NC(=S)NC11CC1N | C=C(C)CC1NC(=S)NC12CC2N | false | CC(C)CC1CC(C)CC12CC2C | S=C1NCC2(CC2)N1 | 197.307 | 57.4118 | 0.2687 | 2 | 3 | 28 | 50.08 |
O=C1CS(=O)(=O)C2NC3CNC2C13 | O=C1CS(=O)(=O)C2NC3CNC2C13 | true | CC1CC(C)(C)C2CC3CCC2C13 | O=C1CS(=O)(=O)C2NC3CNC2C13 | 202.235 | 44.7862 | -2.1302 | 5 | 2 | 23 | 75.27 |
CC=CCC#CC1NC1S(C)(=O)=O | CC=CCC#CC1NC1S(C)(=O)=O | true | CCCCCCC1CC1C(C)(C)C | C1CN1 | 199.275 | 52.7625 | 0.2985 | 3 | 1 | 26 | 56.08 |
ON=C(C=CCC1=NSC=N1)C#C | C#CC(C=CCc1ncsn1)=NO | false | CCC(CC)CCCC1CCCC1 | c1ncsn1 | 193.231 | 50.8075 | 1.1002 | 5 | 1 | 20 | 58.37 |
CC(=C)C1=C(Cl)C(=NO1)C(O)CO | C=C(C)c1onc(C(O)CO)c1Cl | false | CCC(C)C1CCC(C(C)C)C1C | c1cnoc1 | 203.625 | 48.2666 | 1.3868 | 4 | 2 | 23 | 66.49 |
CN=C(N=C(N)S(O)(=O)=O)C(C)O | CN=C(N=C(N)S(=O)(=O)O)C(C)O | false | CCC(CC(C)C(C)(C)C)C(C)C | 209.227 | 48.2108 | -1.402 | 4 | 3 | 24 | 125.34 | |
NCCC1(CCO1)C1=COC=C1Cl | NCCC1(c2cocc2Cl)CCO1 | false | CCCC1(C2CCCC2C)CCC1 | c1cc(C2CCO2)co1 | 201.653 | 49.6364 | 1.8974 | 3 | 1 | 25 | 48.39 |
CNC1=C2NC(=S)N(O)CC2=CS1 | CNc1scc2c1NC(=S)N(O)C2 | false | CCC1CCC2CC(C)C(C)CC12 | S=C1NCc2cscc2N1 | 215.303 | 57.4159 | 1.6914 | 4 | 3 | 22 | 47.53 |
CC(C)OC(=O)NNC1=CSN=C1 | CC(C)OC(=O)NNc1cnsc1 | false | CC(C)CC(C)CCC1CCCC1 | c1cnsc1 | 201.251 | 50.4894 | 1.6046 | 5 | 2 | 24 | 63.25 |
CNC(=S)N(C(C=O)C=O)N(C)C | CNC(=S)N(C(C=O)C=O)N(C)C | true | CCC(C)C(C(C)C)C(CC)CC | 203.267 | 53.0997 | -0.9643 | 4 | 1 | 26 | 52.65 | |
C=CS(=O)(=O)NCC1=CN=CC=N1 | C=CS(=O)(=O)NCc1cnccn1 | false | CCC(C)(C)CCC1CCCCC1 | c1cnccn1 | 199.235 | 47.9885 | 0.0395 | 4 | 1 | 22 | 71.95 |
CC=CC1OC2=C(OC=C1)C=CS2 | CC=CC1C=COc2ccsc2O1 | false | CCCC1CCCC2CCCC2C1 | C1=COc2ccsc2OC1 | 194.255 | 53.317 | 2.9777 | 3 | 0 | 23 | 18.46 |
CC1C(C(O)C=O)C1S(=O)(=O)C#N | CC1C(C(O)C=O)C1S(=O)(=O)C#N | true | CCC(C)C1C(C)C1C(C)(C)CC | C1CC1 | 203.219 | 43.0456 | -0.92342 | 5 | 1 | 22 | 95.23 |
NC(=S)NN1CCC(O)C1CC#N | N#CCC1C(O)CCN1NC(N)=S | false | CCCC1C(C)CCC1CC(C)C | C1CCNC1 | 200.267 | 51.2689 | -0.91652 | 4 | 3 | 25 | 85.31 |
NC1C#CC(O)CCC2=NC1=CS2 | NC1C#CC(O)CCc2nc1cs2 | false | CC1CCC2CCC(C2)C(C)CC1 | C1#CCc2csc(n2)CCC1 | 194.259 | 51.1462 | 0.4534 | 4 | 2 | 23 | 59.14 |
NC(=S)N1C2CC3(N)C=COC2C13 | NC(=S)N1C2CC3(N)C=COC2C13 | true | CC(C)C1C2CC3(C)CCCC2C13 | C1=CC2CC3NC2C3O1 | 197.263 | 51.7488 | -0.7035 | 3 | 2 | 24 | 64.51 |
CCOC(=CCO)C1=C(C)SN=N1 | CCOC(=CCO)c1nnsc1C | false | CCCC(CCC)C1CCCC1C | c1csnn1 | 200.263 | 51.3348 | 1.21622 | 5 | 1 | 25 | 55.24 |
CN1C=CC2=C1C(N)C1=C2C=NS1 | Cn1ccc2c1C(N)c1sncc1-2 | false | CC1CCC2C3CCCC3C(C)C12 | c1cc2c([nH]1)Cc1sncc1-2 | 191.259 | 52.5514 | 1.5101 | 4 | 1 | 22 | 43.84 |
CC1N(CC1(O)C=C)C1=CN=CS1 | C=CC1(O)CN(c2cncs2)C1C | false | CCC1(C)CC(C2CCCC2)C1C | c1ncc(N2CCC2)s1 | 196.275 | 54.0688 | 1.2687 | 4 | 1 | 25 | 36.36 |
OC12C3C4CNCC1C(C34)S2(=O)=O | O=S1(=O)C2C3C4CNCC2C1(O)C43 | false | CC1(C)C2C3C4CCCC2C1(C)C43 | O=S1(=O)C2C3CNCC4C2C4C31 | 201.247 | 44.4873 | -1.4328 | 4 | 2 | 24 | 66.4 |
CNC1=NC(CNC(C)(C)C)=CS1 | CNc1nc(CNC(C)(C)C)cs1 | false | CCC1CCC(CCC(C)(C)C)C1 | c1cscn1 | 199.323 | 58.2534 | 2.0729 | 4 | 2 | 30 | 36.95 |
CN(C1CC1)C1=C(C=NS1)C(N)=O | CN(c1sncc1C(N)=O)C1CC1 | false | CC(C)C1CCCC1C(C)C1CC1 | c1cc(NC2CC2)sn1 | 197.263 | 52.0569 | 0.8406 | 4 | 1 | 24 | 59.22 |
CON(C(=C)C=NN)S(=O)(=O)C#C | C#CS(=O)(=O)N(OC)C(=C)C=NN | false | CCCC(C)C(CC)C(C)(C)CC | 203.223 | 48.4202 | -0.7715 | 5 | 1 | 22 | 84.99 | |
CC=C1N=CNOCC2=NC1=CS2 | CC=C1N=CNOCc2nc1cs2 | false | CCC1CCCCCC2CCC1C2 | C=C1N=CNOCc2nc1cs2 | 195.247 | 52.1817 | 1.567 | 5 | 1 | 22 | 46.51 |
CC1CC2C(CC(=O)O1)OS2(=O)=O | CC1CC2C(CC(=O)O1)OS2(=O)=O | true | CC1CC(C)CC2C(C1)CC2(C)C | O=C1CC2OS(=O)(=O)C2CCO1 | 206.219 | 42.3688 | -0.1909 | 5 | 0 | 23 | 69.67 |
CCC=C1N(O)C(=S)NC=C1OC | CCC=C1C(OC)=CNC(=S)N1O | false | CCCC1C(CC)CCC(C)C1C | C=C1C=CNC(=S)N1 | 200.263 | 52.8252 | 1.3474 | 3 | 2 | 25 | 44.73 |
CC1=NNC(=S)N2CC2C#CCC1 | CC1=NNC(=S)N2CC2C#CCC1 | true | CC1CCCCC2CC2C(C)CC1 | S=C1NN=CCCC#CC2CN12 | 193.275 | 56.3467 | 0.7182 | 2 | 1 | 24 | 27.4 |
CC1(O)C=CC=CCC2=CSN=C12 | CC1(O)C=CC=CCc2csnc21 | false | CC1(C)CCCCCC2CCCC21 | C1=CCc2csnc2CC=C1 | 193.271 | 53.6688 | 2.0191 | 3 | 1 | 24 | 33.12 |
C1C2NN=CC(NC3=CSC=N3)C12 | C1=NNC2CC2C1Nc1cscn1 | false | C1CCC(CC2CCCC3CC23)C1 | C1=NNC2CC2C1Nc1cscn1 | 194.263 | 53.0474 | 0.9011 | 5 | 2 | 23 | 49.31 |
CN1CC2=C(CC1CN)SC(O)=C2 | CN1Cc2cc(O)sc2CC1CN | false | CCC1CC2CC(C)CC2CC1C | c1cc2c(s1)CCNC2 | 198.291 | 53.9972 | 0.7689 | 4 | 2 | 27 | 49.49 |
OC1C(CNC2=NN=NS2)C1C#C | C#CC1C(O)C1CNc1nnns1 | false | CCC1C(C)C1CCC1CCCC1 | C1CC1CNc1nnns1 | 196.235 | 48.0135 | -0.4149 | 6 | 2 | 21 | 70.93 |
CN(C=O)C1=CSC(C=CO)=C1Cl | CN(C=O)c1csc(C=CO)c1Cl | false | CCCC1CCC(C(C)CC)C1C | c1ccsc1 | 217.677 | 55.4588 | 2.5228 | 3 | 1 | 21 | 40.54 |
C=C(C1CCC1=O)C1=CNSC1=N | C=C(c1c[nH]sc1=N)C1CCC1=O | false | CC1CCCC1C(C)C1CCC1C | C=C(c1c[nH]sc1=N)C1CCC1=O | 194.259 | 51.2894 | 1.54797 | 3 | 2 | 23 | 56.71 |
CN1C(CC2=C1C(Cl)=C(O)O2)C#C | C#CC1Cc2oc(O)c(Cl)c2N1C | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2c(o1)CCN2 | 197.621 | 50.1108 | 1.6327 | 3 | 1 | 21 | 36.61 |
OCCC1C2CN1C1C2CS1(=O)=O | O=S1(=O)CC2C3CN(C3CCO)C21 | false | CCCC1C2CC1C1C2CC1(C)C | O=S1(=O)CC2C3CN(C3)C21 | 203.263 | 46.7516 | -0.9465 | 4 | 1 | 26 | 57.61 |
O=CN1C2CC3NC(C2)S(=O)(=O)C13 | O=CN1C2CC3NC(C2)S(=O)(=O)C31 | false | CCC1C2CC3CC(C2)C(C)(C)C31 | O=S1(=O)C2CC3CC(N2)C1N3 | 202.235 | 44.3445 | -1.3404 | 4 | 1 | 23 | 66.48 |
NC1=CC=C(C(Cl)=C1N)S(O)(=O)=O | Nc1ccc(S(=O)(=O)O)c(Cl)c1N | false | CC1CCC(C(C)(C)C)C(C)C1C | c1ccccc1 | 222.653 | 50.0914 | 0.7511 | 4 | 3 | 20 | 106.41 |
CC1=C2C(=CS1)C1CC2(N)C=NN1 | Cc1scc2c1C1(N)C=NNC2C1 | false | CC1CCC2C3CCCC(C)(C3)C12 | C1=NNC2CC1c1cscc12 | 193.275 | 53.9071 | 1.24432 | 4 | 2 | 24 | 50.41 |
CNN1CC2COC3CC3N2C1=S | CNN1CC2COC3CC3N2C1=S | true | CCC1CC2CCC3CC3C2C1C | S=C1NCC2COC3CC3N12 | 199.279 | 52.1357 | -0.437 | 3 | 1 | 26 | 27.74 |
CN1CCC2=NC(=O)CS(=O)(=O)N12 | CN1CCC2=NC(=O)CS(=O)(=O)N21 | false | CC1CC2CCC(C)C2C(C)(C)C1 | O=C1CS(=O)(=O)N2NCCC2=N1 | 203.223 | 45.3148 | -1.1926 | 4 | 0 | 22 | 70.05 |
ON1C=NC2C1C(=C)C1=C2SC=N1 | C=C1c2ncsc2C2N=CN(O)C12 | false | CC1CCC2C3CCCC3C(C)C12 | C=C1c2ncsc2C2N=CNC12 | 193.231 | 49.7945 | 1.3127 | 5 | 1 | 20 | 48.72 |
NC(=O)CCCC1=NC=C(S1)C#N | N#Cc1cnc(CCCC(N)=O)s1 | false | CCC1CCC(CCCC(C)C)C1 | c1cscn1 | 195.247 | 48.9614 | 0.82278 | 4 | 1 | 22 | 79.77 |
CNC1=C2CS(=O)(=O)NN2C=C1C | CNc1c(C)cn2c1CS(=O)(=O)N2 | false | CCC1C(C)CC2CC(C)(C)CC21 | O=S1(=O)Cc2cccn2N1 | 201.251 | 50.7002 | 0.22512 | 4 | 2 | 24 | 63.13 |
CC1=CC2=NN=C(C2C1)S(C)(=O)=O | CC1=CC2=NN=C(S(C)(=O)=O)C2C1 | false | CC1CC2CCC(C(C)(C)C)C2C1 | C1=CC2=NN=CC2C1 | 198.247 | 51.5778 | 0.7653 | 4 | 0 | 23 | 58.86 |
C=CC1=NSC(C#C)=C1OCC#C | C#CCOc1c(C=C)nsc1C#C | false | CCCCC1C(CC)CCC1CC | c1cnsc1 | 189.239 | 54.468 | 1.7794 | 3 | 0 | 20 | 22.12 |
NC(CC#N)=NOCCS(N)(=O)=O | N#CCC(N)=NOCCS(N)(=O)=O | false | CCCC(C)CCCCC(C)(C)C | 206.227 | 45.7786 | -1.52262 | 5 | 2 | 23 | 131.56 | |
NCCCC1=CC=C(Cl)C(=C1)C#C | C#Cc1cc(CCCN)ccc1Cl | false | CCCCC1CCC(C)C(CC)C1 | c1ccccc1 | 193.677 | 56.7624 | 2.2126 | 1 | 1 | 25 | 26.02 |
CC1C2CC2OC2CC12S(C)(=O)=O | CC1C2CC2OC2CC21S(C)(=O)=O | false | CC1C2CC2CC2CC21C(C)(C)C | C1C2CC2OC2CC12 | 202.275 | 48.1238 | 0.5969 | 3 | 0 | 27 | 43.37 |
C=CC1=CCC(=C)C2=C(C1)N=CS2 | C=CC1=CCC(=C)c2scnc2C1 | false | CCC1CCC(C)C2CCCC2C1 | C=C1CC=CCc2ncsc21 | 189.283 | 57.749 | 3.2149 | 2 | 0 | 24 | 12.89 |
NCC(=C)C12CCOS(=O)(=O)C1N2 | C=C(CN)C12CCOS(=O)(=O)C1N2 | false | CCC(C)C12CCCC(C)(C)C1C2 | O=S1(=O)OCCC2NC21 | 204.251 | 47.3379 | -1.0805 | 5 | 2 | 25 | 91.33 |
CNC1=C(CC=C)NC2=C1C=CS2 | C=CCc1[nH]c2sccc2c1NC | false | CCCC1CC2CCCC2C1CC | c1cc2ccsc2[nH]1 | 192.287 | 59.6234 | 2.9996 | 2 | 2 | 25 | 27.82 |
CC=C(CCO)CONC(=S)NO | CC=C(CCO)CONC(=S)NO | true | CCCC(CC)CCCC(C)CC | 206.267 | 52.0677 | 0.1 | 4 | 4 | 27 | 73.75 | |
CC#CC1=NN=CCS(=O)(=O)ON1 | CC#CC1=NN=CCS(=O)(=O)ON1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)CC=NN=CNO1 | 201.207 | 47.3845 | -0.7414 | 6 | 1 | 20 | 80.12 |
C=C1C=NNC1CC1=COC(=O)S1 | C=C1C=NNC1Cc1coc(=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | C=C1C=NNC1Cc1coc(=O)s1 | 196.231 | 51.1147 | 0.7576 | 5 | 1 | 21 | 54.6 |
NC1C2CC2CCN(N=C)S1(=O)=O | C=NN1CCC2CC2C(N)S1(=O)=O | false | CCC1CCC2CC2C(C)C1(C)C | O=S1(=O)CC2CC2CCN1 | 203.267 | 49.3642 | -0.4416 | 4 | 1 | 26 | 75.76 |
COC1CNC(=S)NOCOC1=C | C=C1OCONC(=S)NCC1OC | false | CCC1CCC(C)CCCCC1C | C=C1CCNC(=S)NOCO1 | 204.251 | 50.7104 | -0.1015 | 4 | 2 | 25 | 51.75 |
CCC1=C(O)SN=C1C(C)C#CC | CC#CC(C)c1nsc(O)c1CC | false | CCCC(C)C1CCC(C)C1CC | c1cnsc1 | 195.287 | 55.0218 | 2.5379 | 3 | 1 | 26 | 33.12 |
COC=NOCC1=CC(C=O)=NS1 | COC=NOCc1cc(C=O)ns1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 200.219 | 47.7915 | 1.0619 | 6 | 0 | 21 | 60.78 |
CN(OC1=C(Cl)C(=O)C=CO1)C=N | CN(C=N)Oc1occc(=O)c1Cl | false | CCC(C)CC1CCCC(C)C1C | O=c1ccocc1 | 202.597 | 47.1627 | 1.12587 | 4 | 1 | 20 | 66.53 |
ON1C2C(NNC1=S)C(=C)OC2=C | C=C1OC(=C)C2C1NNC(=S)N2O | false | CC1CCC2C(C)CC(C)C2C1C | C=C1OC(=C)C2NC(=S)NNC12 | 199.235 | 49.4359 | -0.1349 | 4 | 3 | 22 | 56.76 |
CON=CN(CC#C)S(=O)(=O)C#N | C#CCN(C=NOC)S(=O)(=O)C#N | false | CCCCC(CCC)C(C)(C)CC | 201.207 | 45.5728 | -0.67782 | 5 | 0 | 20 | 82.76 |
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