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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1OC2=C(C)SC(NC=N)=C12 | CCC1Oc2c(C)sc(NC=N)c21 | false | CCCC1CC(C)C2CC(CC)C12 | c1scc2c1CO2 | 196.275 | 55.1224 | 2.91899 | 3 | 2 | 25 | 45.11 |
OC(=O)C1CCNC2=CC(=O)SN12 | O=C(O)C1CCNc2cc(=O)sn21 | false | CC1CC2CCCC(C(C)C)C2C1 | O=c1cc2n(s1)CCCN2 | 200.219 | 48.3585 | 0.3511 | 5 | 2 | 21 | 71.33 |
CCCC#CC12CN1C(=S)NN=C2 | CCCC#CC12C=NNC(=S)N1C2 | false | CCCCCC12CCCC(C)C1C2 | S=C1NN=CC2CN12 | 193.275 | 56.3467 | 0.7182 | 2 | 1 | 24 | 27.4 |
CC(C)NCC1C=CC2=C1SC=C2 | CC(C)NCC1C=Cc2ccsc21 | false | CC(C)CCC1CCC2CCCC21 | C1=Cc2ccsc2C1 | 193.315 | 59.2327 | 2.8565 | 2 | 1 | 28 | 12.03 |
NCCC12CN1C1=NSC(=O)N1C2 | NCCC12CN1c1nsc(=O)n1C2 | false | CCCC12CC3C(C)CCC3C1C2 | O=c1snc2n1CC1CN21 | 198.251 | 50.1224 | -0.774 | 6 | 1 | 23 | 63.92 |
CN=C1SN(C(=N)C=C)C(=O)N1C | C=CC(=N)n1sc(=NC)n(C)c1=O | false | CCC(C)C1CC(CC)C(C)C1C | N=c1[nH]c(=O)[nH]s1 | 198.251 | 52.3587 | -0.20983 | 6 | 1 | 23 | 63.14 |
CC(O)CNCC(C)(C)NC(N)=S | CC(O)CNCC(C)(C)NC(N)=S | true | CC(C)CCCC(C)(C)CC(C)C | 205.327 | 58.5506 | -0.4314 | 3 | 4 | 32 | 70.31 | |
CC1NN=CC(O)(C=C1)S(C)(=O)=O | CC1C=CC(O)(S(C)(=O)=O)C=NN1 | false | CC1CCCC(C)(C(C)(C)C)CC1 | C1=CCNN=CC1 | 204.251 | 50.0233 | -0.7467 | 5 | 2 | 25 | 78.76 |
NCC(N)C1CCC1S(=O)(=O)NO | NCC(N)C1CCC1S(=O)(=O)NO | true | CCC(C)C1CCC1C(C)(C)CC | C1CCC1 | 209.271 | 47.3838 | -1.6404 | 5 | 4 | 28 | 118.44 |
CNC(C#C)C1=NSC2=C1NC=N2 | C#CC(NC)c1nsc2nc[nH]c12 | false | CCC(CC)C1CCC2CCCC21 | c1nc2sncc2[nH]1 | 192.247 | 52.3994 | 0.9131 | 4 | 2 | 21 | 53.6 |
CC(C)CC1COC=CS(=O)(=O)O1 | CC(C)CC1COC=CS(=O)(=O)O1 | true | CC(C)CC1CCCCC(C)(C)C1 | O=S1(=O)C=COCCO1 | 206.263 | 48.3398 | 1.2489 | 4 | 0 | 27 | 52.6 |
ON=CNC=CC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)C=CNC=NO | false | CCCCCCC(C)C(C)(C)CC | 202.191 | 45.314 | -0.9607 | 5 | 2 | 19 | 95.83 | |
CC(C)(C)CNN=C1SC=CN1N | CC(C)(C)CNN=c1sccn1N | false | CC1CCCC1CCCC(C)(C)C | N=c1[nH]ccs1 | 200.311 | 55.4801 | 0.7148 | 5 | 2 | 29 | 55.34 |
CON1CCS(=O)(=O)N=C1CC#N | CON1CCS(=O)(=O)N=C1CC#N | true | CCCC1CC(C)(C)CCC1CC | O=S1(=O)CCNC=N1 | 203.223 | 45.1668 | -0.49462 | 5 | 0 | 22 | 82.76 |
CC1(O)CC1C1=COS(=O)(=O)C1=O | CC1(O)CC1C1=COS(=O)(=O)C1=O | true | CC1C(C2CC2(C)C)CCC1(C)C | O=C1C(C2CC2)=COS1(=O)=O | 204.203 | 41.8256 | -0.4722 | 5 | 1 | 21 | 80.67 |
O=S1(=O)CC2OCC3CC4C(C14)C23 | O=S1(=O)CC2OCC3CC4C(C32)C41 | false | CC1(C)CC2CCC3CC4C(C32)C41 | O=S1(=O)CC2OCC3CC4C(C32)C41 | 200.259 | 45.8918 | 0.0643 | 3 | 0 | 25 | 43.37 |
C=C1NC(=S)NCC11CC2CC1O2 | C=C1NC(=S)NCC12CC1CC2O1 | false | CC1CCC2(CC3CC2C3)C(C)C1 | C=C1NC(=S)NCC12CC1CC2O1 | 196.275 | 53.2044 | 0.5254 | 2 | 2 | 25 | 33.29 |
CC1=CC=CC2OS(=O)(=O)C2C1=O | CC1=CC=CC2OS(=O)(=O)C2C1=O | true | CC1CCCC2CC(C)(C)C2C1C | O=C1C=CC=CC2OS(=O)(=O)C12 | 200.215 | 45.4848 | 0.1688 | 4 | 0 | 21 | 60.44 |
C=CCC=CCC1CNC(=S)NC1 | C=CCC=CCC1CNC(=S)NC1 | true | CCCCCCC1CCC(C)CC1 | S=C1NCCCN1 | 196.319 | 60.6644 | 1.6027 | 1 | 2 | 29 | 24.06 |
NC(=O)C(CO)C#CC1=CSC=C1 | NC(=O)C(C#Cc1ccsc1)CO | false | CCC(CCC1CCCC1)C(C)C | c1ccsc1 | 195.243 | 50.9672 | 0.1934 | 3 | 2 | 22 | 63.32 |
CN(C)C(CC#N)CC1=CSN=C1 | CN(C)C(CC#N)Cc1cnsc1 | false | CCCC(CC1CCCC1)C(C)C | c1cnsc1 | 195.291 | 53.523 | 1.52948 | 4 | 0 | 26 | 39.92 |
CC(CC#C)(C=C)C1=C(N)N=NS1 | C#CCC(C)(C=C)c1snnc1N | false | CCCC(C)(CC)C1CCCC1C | c1csnn1 | 193.275 | 55.3204 | 1.5873 | 4 | 1 | 24 | 51.8 |
CC(C)C1=C(C)CC2=CSC=C2O1 | CC1=C(C(C)C)Oc2cscc2C1 | false | CC(C)C1CC2CCCC2CC1C | C1=COc2cscc2C1 | 194.299 | 56.189 | 3.613 | 2 | 0 | 27 | 9.23 |
OC(CC1=C(C=O)N=CS1)C1CN1 | O=Cc1ncsc1CC(O)C1CN1 | false | CCC1CCCC1CC(C)C1CC1 | c1ncc(CCC2CN2)s1 | 198.247 | 49.003 | -0.1692 | 5 | 2 | 23 | 72.13 |
CC(=O)N1C=C(C(N)=O)C(Cl)=C1C | CC(=O)n1cc(C(N)=O)c(Cl)c1C | false | CC(C)C1CC(C(C)C)C(C)C1C | c1cc[nH]c1 | 200.625 | 48.9974 | 1.20892 | 3 | 1 | 22 | 65.09 |
CC1OC(CN(O)C(N)=S)C1C=C | C=CC1C(C)OC1CN(O)C(N)=S | false | CCC1C(C)CC1CC(C)C(C)C | C1COC1 | 202.279 | 53.2999 | 0.5107 | 3 | 2 | 27 | 58.72 |
O=S1(=O)C=CC2=NNCCOC2=C1 | O=S1(=O)C=CC2=NNCCOC2=C1 | true | CC1(C)CCC2CCCCCC2C1 | O=S1(=O)C=CC2=NNCCOC2=C1 | 200.219 | 47.5325 | -0.2543 | 5 | 1 | 21 | 67.76 |
NC1=CN(O)C(S1)=NN=CC1CC1 | Nc1cn(O)c(=NN=CC2CC2)s1 | false | CC1CC(C)C(CCCC2CC2)C1 | C(=NN=c1[nH]ccs1)C1CC1 | 198.251 | 50.6849 | 0.6656 | 6 | 2 | 23 | 75.9 |
CN1C(=O)SC2=C1CC1C=COC21 | Cn1c2c(sc1=O)C1OC=CC1C2 | false | CC1CC2C3CCCC3CC2C1C | O=c1[nH]c2c(s1)C1OC=CC1C2 | 195.243 | 49.72 | 1.2041 | 4 | 0 | 22 | 31.23 |
CCN(C)CC#CC1=C(O)N=CS1 | CCN(C)CC#Cc1scnc1O | false | CCC(C)CCCC1CCCC1C | c1cscn1 | 196.275 | 53.8278 | 1.1519 | 4 | 1 | 25 | 36.36 |
CCCNC1=C(Cl)C(N)=NN1C=C | C=Cn1nc(N)c(Cl)c1NCCC | false | CCCCC1C(CC)CC(C)C1C | c1cn[nH]c1 | 200.673 | 56.8171 | 2.0411 | 4 | 2 | 26 | 55.87 |
CCC1C(CNCCS1(=O)=O)=CC | CC=C1CNCCS(=O)(=O)C1CC | false | CCC1CCCCC(C)(C)C1CC | C=C1CNCCS(=O)(=O)C1 | 203.307 | 54.4925 | 0.7293 | 3 | 1 | 30 | 46.17 |
O=CCN1C=NC2(COC2)S1(=O)=O | O=CCN1C=NC2(COC2)S1(=O)=O | true | CCCC1CCC2(CCC2)C1(C)C | O=S1(=O)NC=NC12COC2 | 204.207 | 43.7318 | -1.4145 | 5 | 0 | 21 | 76.04 |
CC1(CC1)C1C2CCS(=O)(=O)NC12 | CC1(C2C3CCS(=O)(=O)NC32)CC1 | false | CC1(C)CCC2C(C1)C2C1(C)CC1 | O=S1(=O)CCC2C(N1)C2C1CC1 | 201.291 | 49.6485 | 0.7242 | 2 | 1 | 28 | 46.17 |
CN1C2=CC(O)CC2CNNC1=S | CN1C(=S)NNCC2CC(O)C=C21 | false | CC1CC2CCCC(C)C(C)C2C1 | S=C1NNCC2CCC=C2N1 | 199.279 | 53.6962 | -0.4244 | 3 | 3 | 26 | 47.53 |
CC1C2CC2C2=C(C)C(Cl)=CC=C12 | Cc1c(Cl)ccc2c1C1CC1C2C | false | CC1CCC2C(C)C3CC3C2C1C | c1ccc2c(c1)CC1CC21 | 192.689 | 55.452 | 3.86902 | 0 | 0 | 26 | 0 |
CC=CC(CN)C1OC2=NSN=C12 | CC=CC(CN)C1Oc2nsnc21 | false | CCCC(CC)C1CC2CCCC21 | C1Oc2nsnc21 | 197.263 | 50.6364 | 1.1226 | 5 | 1 | 24 | 61.03 |
CN1OCOC=CC2=C(O)C1=NS2 | CN1OCOC=Cc2snc1c2O | false | CC1CCCCCC2CCC1C2C | C1=Cc2cc(ns2)NOCO1 | 200.219 | 48.2528 | 1.1749 | 6 | 1 | 21 | 54.82 |
CCC(=C)OCC1=NNSC1=NO | C=C(CC)OCc1n[nH]sc1=NO | false | CCC(C)CCC1CCCC1CC | N=c1cn[nH]s1 | 201.251 | 48.0342 | 1.2014 | 5 | 2 | 24 | 70.5 |
CC1C2C=CCCN1C1=C2SC=C1 | CC1C2C=CCCN1c1ccsc12 | false | CC1C2CCCCC1C1CCCC21 | C1=CC2CN(CC1)c1ccsc12 | 191.299 | 57.625 | 3.0001 | 2 | 0 | 26 | 3.24 |
CC(=C)OCON1CC(=C)NC1=S | C=C1CN(OCOC(=C)C)C(=S)N1 | false | CC(C)CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 200.263 | 53.4307 | 1.1295 | 3 | 1 | 25 | 33.73 |
CC(=O)C1=C(SN=N1)C1NCC1O | CC(=O)c1nnsc1C1NCC1O | false | CC(C)C1CCCC1C1CCC1C | c1nnsc1C1CCN1 | 199.235 | 46.664 | -0.2541 | 6 | 2 | 22 | 75.11 |
C1OC2C3C(NN=C13)C1=C2SC=C1 | c1cc2c(s1)C1OCC3=NNC2C31 | false | C1CC2C(C1)C1CCC3CCC2C31 | c1cc2c(s1)C1OCC3=NNC2C31 | 192.243 | 49.8137 | 1.4495 | 4 | 1 | 21 | 33.62 |
C=CC12NC(=S)NNC3C1C=CC23 | C=CC12NC(=S)NNC3C1C=CC32 | false | CCC12CC(C)CCC3C1CCC32 | S=C1NNC2C3C=CC2C3N1 | 193.275 | 54.8411 | 0.0779 | 2 | 3 | 24 | 36.09 |
CCN1CC2CC2C=CCS1(=O)=O | CCN1CC2CC2C=CCS1(=O)=O | true | CCC1CC2CC2CCCC1(C)C | O=S1(=O)CC=CC2CC2CN1 | 201.291 | 51.7708 | 0.844 | 2 | 0 | 28 | 37.38 |
CC#CS(=O)(=O)CC1(C)COCO1 | CC#CS(=O)(=O)CC1(C)COCO1 | true | CCCC(C)(C)CC1(C)CCCC1 | C1COCO1 | 204.247 | 47.5458 | 0.145 | 4 | 0 | 25 | 52.6 |
CN1C=C(Cl)C=C1N(C=O)C(C)=O | CC(=O)N(C=O)c1cc(Cl)cn1C | false | CCC(C(C)C)C1CC(C)CC1C | c1cc[nH]c1 | 200.625 | 49.647 | 1.1878 | 3 | 0 | 22 | 42.31 |
CC1CCS(=O)(=O)CC2CC=CC12 | CC1CCS(=O)(=O)CC2CC=CC12 | true | CC1CCC(C)(C)CC2CCCC12 | O=S1(=O)CCCC2C=CCC2C1 | 200.303 | 53.1718 | 1.6333 | 2 | 0 | 29 | 34.14 |
CCC1=CCC2=CC(Cl)=CN2CC1 | CCC1=CCc2cc(Cl)cn2CC1 | false | CCC1CCC2CC(C)CC2CC1 | C1=CCc2cccn2CC1 | 195.693 | 56.137 | 3.4241 | 1 | 0 | 27 | 4.93 |
CC1(CCC2OC12)NCS(O)(=O)=O | CC1(NCS(=O)(=O)O)CCC2OC21 | false | CC(C)(C)CCC1(C)CCC2CC21 | C1CC2OC2C1 | 207.251 | 45.8513 | -0.2588 | 4 | 2 | 26 | 78.93 |
CC(C1CO1)C1=NC(C)=CS1(=O)=O | CC1=CS(=O)(=O)C(C(C)C2CO2)=N1 | false | CC1CC(C(C)C2CC2)C(C)(C)C1 | O=S1(=O)C=CN=C1CC1CO1 | 201.247 | 49.0158 | 0.7095 | 4 | 0 | 24 | 59.03 |
CC1=NN(OCCC2CO2)C(=O)S1 | Cc1nn(OCCC2CO2)c(=O)s1 | false | CC1CC(C)C(CCCC2CC2)C1 | O=c1scnn1OCCC1CO1 | 202.235 | 46.915 | -0.16928 | 6 | 0 | 23 | 56.65 |
OS(=O)(=O)C1N2CC2C2=C1C=CS2 | O=S(=O)(O)C1c2ccsc2C2CN21 | false | CC(C)(C)C1C2CCCC2C2CC21 | c1cc2c(s1)C1CN1C2 | 217.271 | 48.0556 | 1.0048 | 4 | 1 | 20 | 57.38 |
CC1NCC(=O)N(O)C=NS1(=O)=O | CC1NCC(=O)N(O)C=NS1(=O)=O | true | CC1CCC(C)C(C)(C)CCC1C | O=C1CNCS(=O)(=O)N=CN1 | 207.211 | 43.509 | -1.4885 | 5 | 2 | 22 | 99.07 |
O=S1(=O)CCOCC2OCC2CN1 | O=S1(=O)CCOCC2OCC2CN1 | true | CC1(C)CCCCC2CCC2CC1 | O=S1(=O)CCOCC2OCC2CN1 | 207.251 | 45.8385 | -1.049 | 4 | 1 | 26 | 64.63 |
CC1C(COS(C)(=O)=O)N1CC=O | CC1C(COS(C)(=O)=O)N1CC=O | true | CCCC1C(C)C1CCC(C)(C)C | C1CN1 | 207.251 | 46.8158 | -0.7658 | 5 | 0 | 26 | 63.45 |
C=CC1=C(CNC=N)C(=CS1)C#C | C#Cc1csc(C=C)c1CNC=N | false | CCCCC1C(CC)CCC1CC | c1ccsc1 | 190.271 | 57.9684 | 2.06907 | 2 | 2 | 23 | 35.88 |
O=C1NSC2=C1OC1C(CC#C)C21 | C#CCC1C2Oc3c(s[nH]c3=O)C12 | false | CCCC1C2CC3C(C)CCC3C12 | O=c1[nH]sc2c1OC1CC21 | 193.227 | 49.0367 | 0.9341 | 3 | 1 | 20 | 42.09 |
O=CC#CC1C(=O)CS(=O)(=O)C1=O | O=CC#CC1C(=O)CS(=O)(=O)C1=O | true | CCCCC1C(C)CC(C)(C)C1C | O=C1CC(=O)S(=O)(=O)C1 | 200.171 | 41.1308 | -1.671 | 5 | 0 | 17 | 85.35 |
CCCCOC=CN1C=NSC1=O | CCCCOC=Cn1cnsc1=O | false | CCCCCCCC1CCCC1C | O=c1[nH]cns1 | 200.263 | 52.564 | 1.5497 | 5 | 0 | 25 | 44.12 |
CCN1SC(=O)C2=C1C(C)=C(N)O2 | CCn1sc(=O)c2oc(N)c(C)c21 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=c1s[nH]c2ccoc12 | 198.247 | 53.1744 | 1.56652 | 5 | 1 | 23 | 61.16 |
CC1NC2=C(C)SN=C2C(C)C1N | Cc1snc2c1NC(C)C(N)C2C | false | CC1CC2C(C)CCC2C(C)C1C | c1snc2c1NCCC2 | 197.307 | 56.3261 | 1.69632 | 4 | 2 | 28 | 50.94 |
CCN(C)C(=O)NS(=O)(=O)NOC | CCN(C)C(=O)NS(=O)(=O)NOC | true | CCCC(C)(C)CC(C)C(C)CC | 211.243 | 45.9002 | -0.9565 | 4 | 2 | 26 | 87.74 | |
CC1NC2=CSC=C2ONS1(=O)=O | CC1Nc2cscc2ONS1(=O)=O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)CNc2cscc2ON1 | 220.275 | 50.0872 | 0.7328 | 5 | 2 | 21 | 67.43 |
CN=CN=C1N(SC=C1C=O)C=C | C=Cn1scc(C=O)c1=NC=NC | false | CCCCC1C(CC)CCC1CC | N=c1ccs[nH]1 | 195.247 | 54.0625 | 1.0214 | 4 | 0 | 22 | 46.72 |
CC=CC(CC=O)OC1=CSN=C1 | CC=CC(CC=O)Oc1cnsc1 | false | CCCC(CCC)CC1CCCC1 | c1cnsc1 | 197.259 | 52.025 | 2.0556 | 4 | 0 | 24 | 39.19 |
CCCN1NCCON=CNC1=S | CCCN1NCCON=CNC1=S | true | CCCC1CCCCCCCC1C | S=C1NC=NOCCNN1 | 202.283 | 55.1774 | 0.051 | 4 | 2 | 27 | 48.89 |
O=C1NC2=C(NCCCC(=O)N2)S1 | O=C1CCCNc2sc(=O)[nH]c2N1 | false | CC1CCCCC2CC(C)CC2C1 | O=C1CCCNc2sc(=O)[nH]c2N1 | 199.235 | 51.2931 | 0.5806 | 4 | 3 | 22 | 73.99 |
CCCC(NS(=O)(=O)C(N)=O)C#C | C#CC(CCC)NS(=O)(=O)C(N)=O | false | CCCC(CC)CC(C)(C)C(C)C | 204.251 | 49.1679 | -0.2136 | 3 | 2 | 25 | 89.26 | |
CC1C=NNC(CN)C2=C1C=CS2 | CC1C=NNC(CN)c2sccc21 | false | CCC1CCCC(C)C2CCCC12 | C1=NNCc2sccc2C1 | 195.291 | 56.1571 | 1.4404 | 4 | 2 | 26 | 50.41 |
NC(=S)NC1CC(CCO)NN=C1 | NC(=S)NC1C=NNC(CCO)C1 | false | CCCC1CCCC(CC(C)C)C1 | C1=NNCCC1 | 202.283 | 55.4446 | -1.0817 | 4 | 4 | 27 | 82.67 |
CC1CC2(C)ONS(=O)(=O)C(=C)C12 | C=C1C2C(C)CC2(C)ONS1(=O)=O | false | CC1CC2(C)CCC(C)(C)C(C)C12 | C=C1C2CCC2ONS1(=O)=O | 203.263 | 47.9565 | 0.7794 | 3 | 1 | 26 | 55.4 |
CCCC1C2CC1C1=CSC(=N)N21 | CCCC1C2CC1n1c2csc1=N | false | CCCC1C2CC1C1C(C)CCC21 | N=c1scc2n1C1CC2C1 | 194.303 | 52.9567 | 2.48737 | 3 | 1 | 27 | 28.78 |
CCN=C(N(C)O)C1=CC(=O)SN1 | CCN=C(c1cc(=O)s[nH]1)N(C)O | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1cc[nH]s1 | 201.251 | 51.5672 | 0.5239 | 4 | 2 | 24 | 68.69 |
CC(N)C=CCC1=C(Cl)C(Cl)=CO1 | CC(N)C=CCc1occ(Cl)c1Cl | false | CC(C)CCCC1CCC(C)C1C | c1ccoc1 | 220.099 | 55.2214 | 3.0323 | 2 | 1 | 24 | 39.16 |
COC1=CC2=C(NC3C(C)OC23)S1 | COc1cc2c(s1)NC1C(C)OC21 | false | CCC1CC2CC3C(C)CC3C2C1 | c1cc2c(s1)NC1COC21 | 197.259 | 51.5697 | 2.0106 | 4 | 1 | 24 | 30.49 |
CCC(=C)C(=C)CC=CS(O)(=O)=O | C=C(CC)C(=C)CC=CS(=O)(=O)O | false | CCC(C)C(C)CCCC(C)(C)C | 202.275 | 53.8766 | 2.3004 | 2 | 1 | 27 | 54.37 | |
OCC1OC1C1=NC2=C(S1)N=CO2 | OCC1OC1c1nc2ocnc2s1 | false | CCC1CC1C1CC2CCCC2C1 | c1nc2sc(C3CO3)nc2o1 | 198.203 | 44.3808 | 0.7165 | 6 | 1 | 19 | 71.68 |
ClC1=C(SC=C1)C1CNCC11CC1 | Clc1ccsc1C1CNCC12CC2 | false | CC1CCCC1C1CCCC12CC2 | c1csc(C2CNCC23CC3)c1 | 213.733 | 56.6067 | 2.8685 | 2 | 1 | 25 | 12.03 |
CC=COC=CC(=O)S(=O)(=O)CO | CC=COC=CC(=O)S(=O)(=O)CO | true | CCCCCCC(C)C(C)(C)CC | 206.219 | 46.0516 | -0.0585 | 5 | 1 | 23 | 80.67 | |
CCC1OS(=O)(=O)CCC1C=NN | CCC1OS(=O)(=O)CCC1C=NN | true | CCCC1CCC(C)(C)CC1CC | O=S1(=O)CCCCO1 | 206.267 | 49.7372 | 0.0758 | 5 | 1 | 27 | 81.75 |
CC1C(C=C)C(N1C(N)=S)C(C)=C | C=CC1C(C)N(C(N)=S)C1C(=C)C | false | CCC1C(C)C(C(C)C)C1C(C)C | C1CNC1 | 196.319 | 60.3754 | 1.681 | 1 | 1 | 29 | 29.26 |
CN1CC(CO)NC=CS(=O)(=O)C1 | CN1CC(CO)NC=CS(=O)(=O)C1 | true | CCC1CCCC(C)(C)CC(C)C1 | O=S1(=O)C=CNCCNC1 | 206.267 | 49.5663 | -1.2742 | 5 | 2 | 27 | 69.64 |
CC1CC2C3N1C2C1=C3SC=C1O | CC1CC2C3c4scc(O)c4C2N13 | false | CC1CCC2C1C1C3CC(C)C1C23 | c1cc2c(s1)C1C3CCN1C23 | 193.271 | 50.8738 | 2.2735 | 3 | 1 | 24 | 23.47 |
CC1C(C(N)=N)S(=O)(=O)N1CC=C | C=CCN1C(C)C(C(=N)N)S1(=O)=O | false | CCCC1C(C)C(C(C)C)C1(C)C | O=S1(=O)CCN1 | 203.267 | 50.9869 | -0.48913 | 3 | 2 | 26 | 87.25 |
CC=CN1N=CC(C)N(O)S1(=O)=O | CC=CN1N=CC(C)N(O)S1(=O)=O | true | CCCC1CCC(C)C(C)C1(C)C | O=S1(=O)NCC=NN1 | 205.239 | 47.1523 | 0.1459 | 4 | 1 | 24 | 73.21 |
O=S1(=O)OCC2(CC#C)COC=C12 | C#CCC12COC=C1S(=O)(=O)OC2 | false | CCCC12CCCC1C(C)(C)CC2 | O=S1(=O)OCC2COC=C21 | 200.215 | 44.7898 | 0.2277 | 4 | 0 | 21 | 52.6 |
O=C1CC2OCC2CC2=NSC=C12 | O=C1CC2OCC2Cc2nscc21 | false | CC1CC2CCC2CC2CCCC12 | O=C1CC2OCC2Cc2nscc21 | 195.243 | 47.9955 | 1.287 | 4 | 0 | 22 | 39.19 |
CCCC=CCCC1=NC(N)=NS1 | CCCC=CCCc1nc(N)ns1 | false | CCCCCCCC1CCC(C)C1 | c1ncsn1 | 197.307 | 56.6904 | 2.4092 | 4 | 1 | 28 | 51.8 |
O=S1(=O)N=C2CC(CC#N)OC2=N1 | N#CCC1CC2=NS(=O)(=O)N=C2O1 | false | CCCC1CC2CC(C)(C)CC2C1 | O=S1(=O)N=C2CCOC2=N1 | 199.191 | 43.5098 | -0.21312 | 4 | 0 | 18 | 91.88 |
NN1CC=CCCCNCS1(=O)=O | NN1CC=CCCCNCS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)CNCCCC=CCN1 | 205.283 | 51.0569 | -0.611 | 4 | 2 | 28 | 75.43 |
O=C1NCC(=CC2=CC=CS2)C1=O | O=C1NCC(=Cc2cccs2)C1=O | false | CC1CCC(CC2CCCC2)C1C | O=C1NCC(=Cc2cccs2)C1=O | 193.227 | 50.3127 | 0.8304 | 3 | 1 | 20 | 46.17 |
CC#CCN1SN=CC1=NCCN | CC#CCn1sncc1=NCCN | false | CCCCC1CCCC1CCCC | N=c1cns[nH]1 | 196.279 | 53.0384 | -0.1727 | 5 | 1 | 25 | 56.2 |
COC=C1CC2(COS2(=O)=O)CO1 | COC=C1CC2(CO1)COS2(=O)=O | false | CCCC1CCC2(CCC2(C)C)C1 | C=C1CC2(CO1)COS2(=O)=O | 206.219 | 43.2638 | -0.0067 | 5 | 0 | 23 | 61.83 |
NN=C1C=CN2SC(=O)C=C2C=N1 | NN=c1ccn2sc(=O)cc2cn1 | false | CCC1CCC2CC(C)CC2CC1 | N=c1ccn2sc(=O)cc2cn1 | 194.219 | 49.0894 | -0.4696 | 6 | 1 | 19 | 72.75 |
CC1=C(Cl)C(C=CC#CC=C)=NN1 | C=CC#CC=Cc1n[nH]c(C)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cn[nH]c1 | 192.649 | 55.3417 | 2.57412 | 1 | 1 | 22 | 28.68 |
CC(=O)C1OC2=C(C=C1C)N=NS2 | CC(=O)C1Oc2snnc2C=C1C | false | CC(C)C1CC2CCCC2CC1C | C1=Cc2nnsc2OC1 | 196.231 | 48.657 | 1.2914 | 5 | 0 | 21 | 52.08 |
CC1(C)C(O)C1C1=NNSC1=NN | CC1(C)C(O)C1c1n[nH]sc1=NN | false | CCC1CCCC1C1C(C)C1(C)C | N=c1s[nH]nc1C1CC1 | 200.267 | 48.7439 | -0.2701 | 5 | 3 | 25 | 87.29 |
OC1=C(N=CS1)C1CC2CCC1C2 | Oc1scnc1C1CC2CCC1C2 | false | CC1CCCC1C1CC2CCC1C2 | c1nc(C2CC3CCC2C3)cs1 | 195.287 | 51.9678 | 2.7523 | 3 | 1 | 26 | 33.12 |
NCC1=C2C(=CS1)C1NCCC21N | NCc1scc2c1C1(N)CCNC21 | false | CCC1CCC2C3CCCC3(C)C12 | c1scc2c1C1CCNC21 | 195.291 | 53.4365 | 0.4088 | 4 | 3 | 26 | 64.07 |
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