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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC=CC1=CC=C(S1)C1=CN=NO1 | OC=Cc1ccc(-c2cnno2)s1 | false | CCCC1CCC(C2CCCC2)C1 | c1csc(-c2cnno2)c1 | 194.215 | 49.2738 | 2.3268 | 5 | 1 | 19 | 59.15 |
CCC1=C(C)C(CC1)C1=NSN=C1 | CCC1=C(C)C(c2cnsn2)CC1 | false | CCC1CCC(C2CCCC2)C1C | C1=CC(c2cnsn2)CC1 | 194.303 | 54.875 | 3.142 | 3 | 0 | 27 | 25.78 |
CC12ON=CC1=C(NS2(=O)=O)C=C | C=CC1=C2C=NOC2(C)S(=O)(=O)N1 | false | CCC1CC(C)(C)C2(C)CCCC12 | O=S1(=O)NC=C2C=NOC21 | 200.219 | 47.2605 | 0.0917 | 4 | 1 | 21 | 67.76 |
C=CC1(N=CNOS1(=O)=O)C1CN1 | C=CC1(C2CN2)N=CNOS1(=O)=O | false | CCC1(C2CC2)CCCCC1(C)C | O=S1(=O)ONC=NC1C1CN1 | 203.223 | 46.3512 | -1.2666 | 6 | 2 | 22 | 89.7 |
CC(C(N)=N)C1=NC(=O)NC=C1Cl | CC(C(=N)N)c1nc(=O)[nH]cc1Cl | false | CC1CCC(C)C(C(C)C(C)C)C1 | O=c1nccc[nH]1 | 200.629 | 50.1968 | 0.46277 | 3 | 3 | 22 | 95.62 |
CN(CC#CCS(=O)(=O)C=C)C=O | C=CS(=O)(=O)CC#CCN(C)C=O | false | CCC(C)CCCCC(C)(C)CC | 201.247 | 50.4538 | -0.3637 | 3 | 0 | 24 | 54.45 | |
NC=C(C#N)C1NCC(=C)S1(=O)=O | C=C1CNC(C(C#N)=CN)S1(=O)=O | false | CCC(CC)C1CCC(C)C1(C)C | C=C1CNCS1(=O)=O | 199.235 | 47.7339 | -0.78962 | 5 | 2 | 22 | 95.98 |
CC(N1CC1)=C(C#N)C1=NSN=N1 | CC(=C(C#N)c1nnsn1)N1CC1 | false | CCC(C1CCCC1)C(C)C1CC1 | C(=CN1CC1)c1nnsn1 | 193.235 | 47.484 | 0.50328 | 6 | 0 | 20 | 65.47 |
OC1C2CC1C1=CCNC(=S)NC21 | OC1C2CC1C1NC(=S)NCC=C21 | false | CC1CCCC2C3CC(C3C)C2C1 | S=C1NCC=C2C3CC(C3)C2N1 | 196.275 | 53.2112 | -0.2303 | 2 | 3 | 25 | 44.29 |
CCCC1N(C(C)=C)C(=S)NC1=N | C=C(C)N1C(=S)NC(=N)C1CCC | false | CCCC1C(C)CC(C)C1C(C)C | N=C1CNC(=S)N1 | 197.307 | 58.8094 | 1.85607 | 2 | 2 | 28 | 39.12 |
CNC=C1C(O)(CN)COS1(=O)=O | CNC=C1C(O)(CN)COS1(=O)=O | true | CCCC1C(C)(C)CCC1(C)CC | C=C1CCOS1(=O)=O | 208.239 | 46.0187 | -1.903 | 6 | 3 | 25 | 101.65 |
CC12C3C1C(CC3O)C1=CSN=C21 | CC12c3nscc3C3CC(O)C1C32 | false | CC1CC2C3CCCC3C3(C)C1C23 | c1snc2c1C1CCC3C2C13 | 193.271 | 49.8108 | 1.5086 | 3 | 1 | 24 | 33.12 |
NC1CC(=C)C2C1NC1=C2SN=C1 | C=C1CC(N)C2Nc3cnsc3C12 | false | CC1CC(C)C2C1CC1CCCC12 | C=C1CCC2Nc3cnsc3C12 | 193.275 | 53.9981 | 1.308 | 4 | 2 | 24 | 50.94 |
CNCC(=N)N1SC(C=C1C)=NO | CNCC(=N)n1sc(=NO)cc1C | false | CCCC(C)C1CC(CC)CC1C | N=c1cc[nH]s1 | 200.267 | 51.4469 | 0.19269 | 6 | 3 | 25 | 73.4 |
CNC(=S)N(C)CC(=C)C1CC1O | C=C(CN(C)C(=S)NC)C1CC1O | false | CCC(C)C(C)CC(C)C1CC1C | C1CC1 | 200.307 | 57.5415 | 0.3595 | 2 | 2 | 29 | 35.5 |
NC1CN2C1=C(CC(O)=O)SC2=O | NC1Cn2c1c(CC(=O)O)sc2=O | false | CC(C)CC1CC(C)C2CC(C)C12 | O=c1scc2n1CC2 | 200.219 | 46.8472 | -0.4497 | 5 | 2 | 21 | 85.32 |
CNC1=C(SN=N1)C1=CN=C(C)O1 | CNc1nnsc1-c1cnc(C)o1 | false | CCC1CCCC1C1CCC(C)C1 | c1ncc(-c2cnns2)o1 | 196.235 | 49.6897 | 1.54322 | 6 | 1 | 21 | 63.84 |
CCC(CC1=C(Cl)C=CS1)C(C)N | CCC(Cc1sccc1Cl)C(C)N | false | CCC(CC1CCCC1C)C(C)C | c1ccsc1 | 217.765 | 60.4634 | 3.3174 | 2 | 1 | 29 | 26.02 |
CC(C)C=C(C)CCN(C)C(N)=S | CC(=CC(C)C)CCN(C)C(N)=S | false | CC(C)CC(C)CCC(C)C(C)C | 200.351 | 62.6274 | 2.1542 | 1 | 1 | 33 | 29.26 | |
ClC1=CN(C2CC2)C2=C1OCOC2 | Clc1cn(C2CC2)c2c1OCOC2 | false | CC1CC(C2CC2)C2CCCCC12 | c1cn(C2CC2)c2c1OCOC2 | 199.637 | 47.997 | 2.3429 | 3 | 0 | 23 | 23.39 |
CN1CC1C1OC1C1=NNC(=N)S1 | CN1CC1C1OC1c1n[nH]c(=N)s1 | false | CC1CCC(C2CC2C2CC2C)C1 | N=c1[nH]nc(C2OC2C2CN2)s1 | 198.251 | 46.3514 | -0.29543 | 5 | 2 | 23 | 68.07 |
OCC1CC2(N1)C=CS(=O)(=O)C2=C | C=C1C2(C=CS1(=O)=O)CC(CO)N2 | false | CCC1CC2(CCC(C)(C)C2C)C1 | C=C1C2(C=CS1(=O)=O)CCN2 | 201.247 | 48.5573 | -0.4648 | 4 | 2 | 24 | 66.4 |
CC=CS(=O)(=O)C1CC(=O)OC1C | CC=CS(=O)(=O)C1CC(=O)OC1C | true | CCCC(C)(C)C1CC(C)CC1C | O=C1CCCO1 | 204.247 | 47.6928 | 0.6388 | 4 | 0 | 25 | 60.44 |
CNC1CC11NCS(=O)(=O)C1(C)C | CNC1CC12NCS(=O)(=O)C2(C)C | false | CCC1CC12CCC(C)(C)C2(C)C | O=S1(=O)CNC2(CC2)C1 | 204.295 | 51.1972 | -0.529 | 4 | 2 | 29 | 58.2 |
O=CN=C1NC2=C(S1)C1OCC1O2 | O=CN=c1[nH]c2c(s1)C1OCC1O2 | false | CCCC1CC2CC3CCC3C2C1 | N=c1[nH]c2c(s1)C1OCC1O2 | 198.203 | 43.4057 | -0.0344 | 4 | 1 | 19 | 63.68 |
CC1=C(Cl)C=C(O1)N1C=NN=C1N | Cc1oc(-n2cnnc2N)cc1Cl | false | CC1CC(C2CCCC2C)CC1C | c1coc(-n2cnnc2)c1 | 198.613 | 47.7844 | 1.40432 | 5 | 1 | 20 | 69.87 |
CCC(O)C12NCC(C=C1)S2(=O)=O | CCC(O)C12C=CC(CN1)S2(=O)=O | false | CCC(C)C12CCC(CC1)C2(C)C | O=S1(=O)C2C=CC1NC2 | 203.263 | 48.8793 | -0.59 | 4 | 2 | 26 | 66.4 |
CN1C2=C(CC(=C)O2)C=CNC1=S | C=C1CC2=C(O1)N(C)C(=S)NC=C2 | false | CC1CC2CCCC(C)C(C)C2C1 | C=C1CC2=C(NC(=S)NC=C2)O1 | 194.259 | 54.5047 | 1.4656 | 2 | 1 | 23 | 24.5 |
CC1C2C=CC3CC2C1(O)S3(=O)=O | CC1C2C=CC3CC2C1(O)S3(=O)=O | true | CC1C2CCC3CC2C1(C)C3(C)C | O=S1(=O)C2C=CC3CC1C3C2 | 200.259 | 47.5586 | 0.314 | 3 | 1 | 25 | 54.37 |
CCC12CC1(NC(=S)NO2)C(N)=O | CCC12CC1(C(N)=O)NC(=S)NO2 | false | CCC12CCC(C)CC1(C(C)C)C2 | S=C1NOC2CC2N1 | 201.251 | 49.5188 | -0.8277 | 3 | 3 | 24 | 76.38 |
CC(NC(=S)N(C)C(=O)C#C)C=O | C#CC(=O)N(C)C(=S)NC(C)C=O | false | CCC(C)CC(C)C(C)C(C)CC | 198.247 | 52.8627 | -0.4601 | 3 | 1 | 23 | 49.41 | |
CS(=O)(=O)OC1CCCNC(=O)C1 | CS(=O)(=O)OC1CCCNC(=O)C1 | true | CC1CCCCC(CC(C)(C)C)C1 | O=C1CCCCCN1 | 207.251 | 46.5775 | -0.3687 | 4 | 1 | 26 | 72.47 |
CC(C#N)=C1NC=CS(=O)(=O)N1O | CC(C#N)=C1NC=CS(=O)(=O)N1O | true | CCC(C)C1CCCC(C)(C)C1C | C=C1NC=CS(=O)(=O)N1 | 201.207 | 43.134 | -0.16312 | 5 | 2 | 20 | 93.43 |
OCC1=NSC2=C1C1=C(C2)C=CC1 | OCc1nsc2c1C1=C(C=CC1)C2 | false | CCC1CCC2CC3CCCC3C12 | C1=CC2=C(C1)c1cnsc1C2 | 191.255 | 52.4178 | 1.905 | 3 | 1 | 22 | 33.12 |
OCCN=CNC1=NSC=C1C#N | N#Cc1csnc1NC=NCCO | false | CCCCCCC1CCCC1CC | c1cnsc1 | 196.235 | 50.8965 | 0.44728 | 5 | 2 | 21 | 81.3 |
CC1C2C3CCCC1(CS2(=O)=O)O3 | CC1C2C3CCCC1(CS2(=O)=O)O3 | true | CC1C2C3CCCC1(C3)CC2(C)C | O=S1(=O)CC23CCCC(O2)C1C3 | 202.275 | 48.1938 | 0.741 | 3 | 0 | 27 | 43.37 |
CC1C2C(C=C)N2CCN1C(N)=S | C=CC1C2C(C)N(C(N)=S)CCN12 | false | CCC1C2CCC(C(C)C)C(C)C12 | C1CN2CC2CN1 | 197.307 | 57.4324 | 0.1729 | 2 | 1 | 28 | 32.27 |
COCC(CCC1=NSC=C1)C=C | C=CC(CCc1ccsn1)COC | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 197.303 | 55.998 | 2.5243 | 3 | 0 | 28 | 22.12 |
CC1C2C(N(C)S(=O)(=O)N12)C(N)=N | CC1C2C(C(=N)N)N(C)S(=O)(=O)N12 | false | CC(C)C1C2C(C)C2C(C)(C)C1C | O=S1(=O)NCC2CN21 | 204.255 | 47.4739 | -1.44613 | 3 | 2 | 25 | 90.26 |
CC12COC(O1)C1NC(C2)S1(=O)=O | CC12COC(O1)C1NC(C2)S1(=O)=O | true | CC12CCC(C1)C1CC(C2)C1(C)C | O=S1(=O)C2CC3COC(O3)C1N2 | 205.235 | 43.4785 | -0.8081 | 5 | 1 | 24 | 64.63 |
CC12CN1N1C(=N)SN=C1C1CC21 | CC12CN1n1c(nsc1=N)C1CC12 | false | CC1CCC2C3CC3C3(C)CC3C12 | N=c1snc2n1N1CC1C1CC21 | 194.263 | 48.2957 | 0.25147 | 5 | 1 | 23 | 44.68 |
CN1OCCN=C1C(O)S(C)(=O)=O | CN1OCCN=C1C(O)S(C)(=O)=O | true | CC1CCCCC1C(C)C(C)(C)C | C1=NCCON1 | 208.239 | 46.8676 | -1.3751 | 6 | 1 | 25 | 79.2 |
CN(C)C(CCO)C1=C(C)SC=N1 | Cc1scnc1C(CCO)N(C)C | false | CCCC(C(C)C)C1CCCC1C | c1cscn1 | 200.307 | 54.9818 | 1.43662 | 4 | 1 | 29 | 36.36 |
CC(O)C=CC1(CC1N)NC(N)=S | CC(O)C=CC1(NC(N)=S)CC1N | false | CC(C)CCC1(CC(C)C)CC1C | C1CC1 | 201.295 | 56.0653 | -0.7736 | 3 | 4 | 28 | 84.3 |
C=C1OC=C2N1C(=O)C1=C2SC=N1 | C=C1OC=C2c3scnc3C(=O)N12 | false | CC1CCC2C3CCCC3C(C)C12 | C=C1OC=C2c3scnc3C(=O)N12 | 192.199 | 46.4855 | 1.3987 | 4 | 0 | 17 | 42.43 |
ClC1=CC=NC2=C1CON=CC2=C | C=C1C=NOCc2c(Cl)ccnc21 | false | CC1CCCC2C(C)CCCCC12 | C=C1C=NOCc2cccnc21 | 194.621 | 51.562 | 2.2642 | 3 | 0 | 20 | 34.48 |
CC(OC1=NC(=O)NS1)C1CNC1 | CC(Oc1nc(=O)[nH]s1)C1CNC1 | false | CC1CCC(CC(C)C2CCC2)C1 | O=c1nc(OCC2CNC2)s[nH]1 | 201.251 | 49.1844 | -0.1819 | 5 | 2 | 24 | 67.01 |
CN1C2CC2C=COC2=NSC1=N2 | CN1c2nc(ns2)OC=CC2CC21 | false | CC1C2CCC(CCCC3CC31)C2 | C1=CC2CC2Nc2nc(ns2)O1 | 195.247 | 49.975 | 1.2689 | 5 | 0 | 22 | 38.25 |
NN1C=CC2=C1SC(CON=C)=C2 | C=NOCc1cc2ccn(N)c2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 195.247 | 54.3034 | 1.5488 | 5 | 1 | 22 | 52.54 |
NN=CCOC1=CC2=C(S1)N=CO2 | NN=CCOc1cc2ocnc2s1 | false | CCCCCC1CC2CCCC2C1 | c1nc2sccc2o1 | 197.219 | 50.0604 | 1.2126 | 6 | 1 | 20 | 73.64 |
O=CNC(=S)NCC1C2CCOC12 | O=CNC(=S)NCC1C2CCOC21 | false | CCCC(C)CCC1C2CCCC21 | C1CC2CC2O1 | 200.263 | 51.1374 | -0.3582 | 3 | 2 | 25 | 50.36 |
CNCC(CC1CS(=O)(=O)N1)NC | CNCC(CC1CS(=O)(=O)N1)NC | true | CCCC(CC)CC1CC(C)(C)C1 | O=S1(=O)CCN1 | 207.299 | 52.1019 | -1.5145 | 4 | 3 | 30 | 70.23 |
CN1CC2CCC1C1=C2C(=O)SN1 | CN1CC2CCC1c1[nH]sc(=O)c12 | false | CC1CC2CCC1C1CCC(C)C21 | O=c1s[nH]c2c1C1CCC2NC1 | 196.275 | 52.2857 | 1.3003 | 3 | 1 | 25 | 36.1 |
CC1C=CCNN(CC1N)C(N)=S | CC1C=CCNN(C(N)=S)CC1N | false | CC(C)C1CCCCC(C)C(C)C1 | C1=CCNNCCC1 | 200.311 | 57.7735 | -0.4302 | 3 | 3 | 29 | 67.31 |
COC1C2(C)NC(=S)NC1(C)C2C | COC1C2(C)NC(=S)NC1(C)C2C | true | CCC1C2(C)CC(C)CC1(C)C2C | S=C1NC2CC(C2)N1 | 200.307 | 55.6404 | 0.6462 | 2 | 2 | 29 | 33.29 |
CC(C)C1=C(CN)CCN1C(N)=S | CC(C)C1=C(CN)CCN1C(N)=S | true | CCC1CCC(C(C)C)C1C(C)C | C1=CNCC1 | 199.323 | 59.0268 | 0.8045 | 2 | 2 | 30 | 55.28 |
OCC1=C2C(=C)N(O)C(=N)C2=CS1 | C=C1c2c(csc2CO)C(=N)N1O | false | CCC1CCC2C(C)C(C)C(C)C12 | C=C1NC(=N)c2cscc21 | 196.231 | 49.73 | 1.24127 | 4 | 3 | 21 | 67.55 |
C=C1CONC(=S)NC(C#C)C1=C | C#CC1NC(=S)NOCC(=C)C1=C | false | CCC1CC(C)CCCC(C)C1C | C=C1CNC(=S)NOCC1=C | 194.259 | 55.7224 | 0.5099 | 2 | 2 | 23 | 33.29 |
CNC1CC(=C)C(=O)C2=NSC=C12 | C=C1CC(NC)c2csnc2C1=O | false | CCC1CC(C)C(C)C2CCCC12 | C=C1CCc2csnc2C1=O | 194.259 | 52.0022 | 1.5462 | 4 | 1 | 23 | 41.99 |
OS(=O)(=O)C1CN2C(CC2=O)C=C1 | O=C1CC2C=CC(S(=O)(=O)O)CN12 | false | CC1CC2CCC(C(C)(C)C)CC12 | O=C1CC2C=CCCN12 | 203.219 | 44.5946 | -0.5865 | 3 | 1 | 22 | 74.68 |
C=CCC=C1CC2=C(SC=C2)C=C1 | C=CCC=C1C=Cc2sccc2C1 | false | CCCCC1CCC2CCCC2C1 | C=C1C=Cc2sccc2C1 | 188.295 | 59.954 | 3.8199 | 1 | 0 | 25 | 0 |
CCN(C=N)C(=C)C1=C(Cl)C=CS1 | C=C(c1sccc1Cl)N(C=N)CC | false | CCC(CC)C(C)C1CCCC1C | c1ccsc1 | 214.721 | 59.5267 | 3.30117 | 2 | 1 | 24 | 27.09 |
OC(C#C)C(=O)CC(=C)S(O)(=O)=O | C#CC(O)C(=O)CC(=C)S(=O)(=O)O | false | CCC(C)C(C)CC(C)C(C)(C)C | 204.203 | 45.1524 | -0.6588 | 4 | 2 | 21 | 91.67 | |
CC(O)C=CS(=O)(=O)N(C=C)C=N | C=CN(C=N)S(=O)(=O)C=CC(C)O | false | CCC(CC)C(C)(C)CCC(C)C | 204.251 | 50.5603 | 0.26327 | 4 | 2 | 25 | 81.46 | |
COC(CNNC(=S)N(C)O)=CC | CC=C(CNNC(=S)N(C)O)OC | false | CCC(CC)CCCC(C)C(C)C | 205.283 | 54.0519 | 0.2367 | 4 | 3 | 28 | 56.76 | |
CCCCN1C(C)C(=O)CS1(=O)=O | CCCCN1C(C)C(=O)CS1(=O)=O | true | CCCCC1C(C)C(C)CC1(C)C | O=C1CNS(=O)(=O)C1 | 205.279 | 49.8698 | 0.3895 | 3 | 0 | 28 | 54.45 |
CC1CS(=O)(=O)CC1N1CC1C#N | CC1CS(=O)(=O)CC1N1CC1C#N | true | CCC1CC1C1CC(C)(C)CC1C | O=S1(=O)CCC(N2CC2)C1 | 200.263 | 47.7128 | -0.37272 | 4 | 0 | 25 | 60.94 |
CC(CN)C1C(CC#C)N1C(N)=S | C#CCC1C(C(C)CN)N1C(N)=S | false | CCCC1C(C(C)C)C1C(C)CC | C1CN1 | 197.307 | 57.8688 | -0.0991 | 2 | 2 | 28 | 55.05 |
CCN1C2CC(CO)C1(C)S2(=O)=O | CCN1C2CC(CO)C1(C)S2(=O)=O | true | CCC1CC2C(CC)C1(C)C2(C)C | O=S1(=O)C2CCC1N2 | 205.279 | 48.6856 | -0.2088 | 4 | 1 | 28 | 57.61 |
CC(=C(C=O)C(N)=O)C1=CSC=C1 | CC(=C(C=O)C(N)=O)c1ccsc1 | false | CCC(C(C)C)C(C)C1CCCC1 | c1ccsc1 | 195.243 | 52.1714 | 1.2058 | 3 | 1 | 22 | 60.16 |
ON=C1C=CC(OS(=O)(=O)C=C)=N1 | C=CS(=O)(=O)OC1=NC(=NO)C=C1 | false | CCC1CCC(CC(C)(C)CC)C1 | N=C1C=CC=N1 | 202.191 | 45.9983 | 0.2323 | 5 | 1 | 19 | 88.32 |
NC(=N)C1C=CC2C1C2S(N)(=O)=O | N=C(N)C1C=CC2C1C2S(N)(=O)=O | false | CC(C)C1CCC2C1C2C(C)(C)C | C1=CC2CC2C1 | 201.251 | 48.4193 | -0.98853 | 3 | 3 | 24 | 110.03 |
CNC(=S)NC1=CC(C#C)=C(O)O1 | C#Cc1cc(NC(=S)NC)oc1O | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccoc1 | 196.231 | 53.5882 | 0.8827 | 3 | 3 | 21 | 57.43 |
C=CCS(=O)(=O)OC12CC1CCC2 | C=CCS(=O)(=O)OC12CCCC1C2 | false | CCCC(C)(C)CC12CCCC1C2 | C1CC2CC2C1 | 202.275 | 49.7578 | 1.4614 | 3 | 0 | 27 | 43.37 |
COC1=NC2C=CS(=O)(=O)C2NN1 | COC1=NC2C=CS(=O)(=O)C2NN1 | true | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)C=CC2N=CNNC21 | 203.223 | 46.3512 | -1.2666 | 6 | 2 | 22 | 79.79 |
S=C1NNCC(CC#CC#N)=CN1 | N#CC#CCC1=CNC(=S)NNC1 | false | CCCCCC1CCCC(C)CC1 | S=C1NC=CCNN1 | 192.247 | 52.9611 | -0.23032 | 3 | 3 | 21 | 59.88 |
CCOC=CC(O)C1=NSN=C1C | CCOC=CC(O)c1nsnc1C | false | CCCCCC(C)C1CCCC1C | c1cnsn1 | 200.263 | 50.3718 | 1.43012 | 5 | 1 | 25 | 55.24 |
O=S1(=O)COCC2OCC=CC2C1 | O=S1(=O)COCC2OCC=CC2C1 | true | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)COCC2OCC=CC2C1 | 204.247 | 46.9758 | -0.0399 | 4 | 0 | 25 | 52.6 |
C=CC1OC2CS(=O)(=O)C1NC2=N | C=CC1OC2CS(=O)(=O)C1NC2=N | true | CCC1CC2CC(C)(C)C1CC2C | N=C1NC2COC1CS2(=O)=O | 202.235 | 47.2952 | -0.73883 | 4 | 2 | 23 | 79.25 |
O=S1(=O)CC2(CCCN2N1)C1CC1 | O=S1(=O)CC2(C3CC3)CCCN2N1 | false | CC1(C)CC2CCCC2(C2CC2)C1 | O=S1(=O)CC2(C3CC3)CCCN2N1 | 202.279 | 48.3175 | 0.079 | 3 | 1 | 27 | 49.41 |
CC(C)C1=CC2=CC(SN2C1)=NO | CC(C)C1=Cc2cc(=NO)sn2C1 | false | CCC1CC2CC(C(C)C)CC2C1 | N=c1cc2n(s1)CC=C2 | 196.275 | 52.4735 | 1.8925 | 4 | 1 | 25 | 37.52 |
CC1=CC(C)(OC1)S(=O)(=O)CC#C | C#CCS(=O)(=O)C1(C)C=C(C)CO1 | false | CCCC(C)(C)C1(C)CCC(C)C1 | C1=CCOC1 | 200.259 | 50.7338 | 0.7271 | 3 | 0 | 25 | 43.37 |
COC1=CNCC(=C)OCS1(=O)=O | C=C1CNC=C(OC)S(=O)(=O)CO1 | false | CCC1CCCC(C)CCC1(C)C | C=C1CNC=CS(=O)(=O)CO1 | 205.235 | 47.1065 | -0.0625 | 5 | 1 | 24 | 64.63 |
CNC(=S)N(NC=C(C)C=O)C=O | CNC(=S)N(C=O)NC=C(C)C=O | false | CCC(C)CCC(CC)C(C)CC | 201.251 | 52.5174 | -0.4436 | 4 | 2 | 24 | 61.44 | |
CC1C(C)N2CC2C1S(=O)(=O)CO | CC1C(C)N2CC2C1S(=O)(=O)CO | true | CCC(C)(C)C1C(C)C(C)C2CC21 | C1CC2CN2C1 | 205.279 | 48.9136 | -0.558 | 4 | 1 | 28 | 57.38 |
CC(=O)N1C(C=NO)C2=NSC=C12 | CC(=O)N1c2csnc2C1C=NO | false | CCCC1C2CCCC2C1C(C)C | c1snc2c1NC2 | 197.219 | 48.2935 | 1.0107 | 5 | 1 | 20 | 65.79 |
CCCC1=CSC=C1C(NC)C#N | CCCc1cscc1C(C#N)NC | false | CCCC1CCCC1C(CC)CC | c1ccsc1 | 194.303 | 55.7277 | 2.48468 | 3 | 1 | 27 | 35.82 |
OCCC1=CC(Cl)=C(O1)C=CC#N | N#CC=Cc1oc(CCO)cc1Cl | false | CCCCC1CC(CCC)CC1C | c1ccoc1 | 197.621 | 49.1548 | 2.00458 | 3 | 1 | 21 | 57.16 |
OCC1C2(O)C=NN=C2CS1(=O)=O | O=S1(=O)CC2=NN=CC2(O)C1CO | false | CCC1C(C)(C)CC2CCCC21C | O=S1(=O)CC2=NN=CC2C1 | 204.207 | 45.5374 | -2.0528 | 6 | 2 | 21 | 99.32 |
CC(C=C)=CC1=NSC(=O)N1C=O | C=CC(C)=Cc1nsc(=O)n1C=O | false | CCC(C)CC1CCC(C)C1CC | O=c1[nH]cns1 | 196.231 | 52.3705 | 0.9324 | 5 | 0 | 21 | 51.96 |
CCC1=CC(N=CN1C)S(N)(=O)=O | CCC1=CC(S(N)(=O)=O)N=CN1C | false | CCC1CC(C(C)(C)C)CCC1C | C1=CNC=NC1 | 203.267 | 51.5242 | -0.1314 | 4 | 1 | 26 | 75.76 |
O=S1(=O)CCC2CNC3C(CC23)N1 | O=S1(=O)CCC2CNC3C(CC23)N1 | true | CC1(C)CCC2CCC3C(CC23)C1 | O=S1(=O)CCC2CNC3C(CC23)N1 | 202.279 | 48.7152 | -0.714 | 3 | 2 | 27 | 58.2 |
NC1=NC2=C(S1)N(C=C)C(=N)CC2 | C=CN1C(=N)CCc2nc(N)sc21 | false | CCC1C(C)CCC2CC(C)CC21 | N=C1CCc2ncsc2N1 | 194.263 | 55.2501 | 1.59867 | 4 | 2 | 23 | 66 |
CC1(N)C2CC1(O)CS(=O)(=O)NN2 | CC1(N)C2CC1(O)CS(=O)(=O)NN2 | true | CC1(C)CCC2CC(C)(C1)C2(C)C | O=S1(=O)CC2CC(C2)NN1 | 207.255 | 46.0054 | -2.3552 | 5 | 4 | 26 | 104.45 |
NC1=C2SC(C=CNO)=CN2C=C1 | Nc1ccn2cc(C=CNO)sc12 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2sccn2c1 | 195.247 | 53.6426 | 1.5325 | 5 | 3 | 22 | 62.69 |
C=CC1CON=C2SN(C=N2)C=C1 | C=CC1C=CN2C=NC(=NOC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1=CN2C=NC(=NOCC1)S2 | 195.247 | 54.136 | 1.5956 | 5 | 0 | 22 | 37.19 |
CC(CO)=CN(C=O)S(=O)(=O)C=C | C=CS(=O)(=O)N(C=O)C=C(C)CO | false | CCC(C)CC(CC)C(C)(C)CC | 205.235 | 47.8626 | -0.1858 | 4 | 1 | 24 | 74.68 | |
CCNC1=C(O)SC(=O)N1CC=C | C=CCn1c(NCC)c(O)sc1=O | false | CCCC1C(C)CC(C)C1CCC | O=c1[nH]ccs1 | 200.263 | 54.6045 | 1.2332 | 5 | 2 | 25 | 54.26 |
COC1=C2C=NN=C2SN1C1CC1 | COc1c2cnnc-2sn1C1CC1 | false | CCC1C2CCCC2CC1C1CC1 | c1nnc2sn(C3CC3)cc1-2 | 195.247 | 49.344 | 1.7879 | 5 | 0 | 22 | 39.94 |
C=NNC1CC2NC2(C=O)S1(=O)=O | C=NNC1CC2NC2(C=O)S1(=O)=O | true | CCCC1CC2CC2(CC)C1(C)C | O=S1(=O)CCC2NC21 | 203.223 | 45.7282 | -1.7968 | 6 | 2 | 22 | 97.54 |
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