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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CSC(=N)N1CCC#CCO | N=c1scc(N)n1CCC#CCO | false | CCCCCCC1C(C)CCC1C | N=c1[nH]ccs1 | 197.263 | 52.0549 | -0.00293 | 5 | 3 | 24 | 75.03 |
N=C(NC1=CON=C1)C1=CC=CS1 | N=C(Nc1cnoc1)c1cccs1 | false | CC(CC1CCCC1)C1CCCC1 | N=C(Nc1cnoc1)c1cccs1 | 193.231 | 51.2734 | 2.17357 | 4 | 2 | 20 | 61.91 |
CN1C(=S)NCC(C=C)C1=CC=C | C=CC=C1C(C=C)CNC(=S)N1C | false | CCCC1C(CC)CCC(C)C1C | C=C1CCNC(=S)N1 | 194.303 | 60.3307 | 1.6784 | 1 | 1 | 27 | 15.27 |
COC=CC=CCNN(C)C(N)=S | COC=CC=CCNN(C)C(N)=S | true | CCCCCCCCC(C)C(C)C | 201.295 | 57.8401 | 0.3827 | 3 | 2 | 28 | 50.52 | |
CC1(OCC=CS1(=O)=O)C(=C)C#N | C=C(C#N)C1(C)OCC=CS1(=O)=O | false | CCC(C)C1(C)CCCCC1(C)C | O=S1(=O)C=CCOC1 | 199.231 | 47.1698 | 0.74108 | 4 | 0 | 22 | 67.16 |
N#CCC1=NN=C(S1)C1(CO1)C#N | N#CCc1nnc(C2(C#N)CO2)s1 | false | CCCC1CCC(C2(CC)CC2)C1 | c1nnc(C2CO2)s1 | 192.203 | 42.469 | 0.35326 | 6 | 0 | 17 | 85.89 |
CC(N)CCC1=C(C)N=CC=C1Cl | Cc1nccc(Cl)c1CCC(C)N | false | CC(C)CCC1C(C)CCCC1C | c1ccncc1 | 198.697 | 55.9544 | 2.32322 | 2 | 1 | 28 | 38.91 |
CC1=C(OC2=C(C1)SC=N2)C1CO1 | CC1=C(C2CO2)Oc2ncsc2C1 | false | CC1CC2CCCC2CC1C1CC1 | C1=C(C2CO2)Oc2ncsc2C1 | 195.243 | 48.886 | 1.7508 | 4 | 0 | 22 | 34.65 |
N=CN=C1N=C2C=CN=C2S1(=O)=O | N=CN=C1N=C2C=CN=C2S1(=O)=O | true | CCCC1CC2CCCC2C1(C)C | N=C1N=C2C=CN=C2S1(=O)=O | 196.191 | 49.1485 | -0.25533 | 4 | 1 | 17 | 95.07 |
NC(=S)N1C=NCC(OC1=C)C=O | C=C1OC(C=O)CN=CN1C(N)=S | false | CCC1CCCC(C(C)C)C(C)C1 | C=C1NC=NCCO1 | 199.235 | 52.0604 | -0.3708 | 4 | 1 | 22 | 67.92 |
CC1C2C=C(CS(C)(=O)=O)OC12C | CC1C2C=C(CS(C)(=O)=O)OC12C | true | CC1C2CC(CC(C)(C)C)CC12C | C1=CC2CC2O1 | 202.275 | 49.9378 | 0.9697 | 3 | 0 | 27 | 43.37 |
NC1C=CC2COS(=O)(=O)C22OC12 | NC1C=CC2COS(=O)(=O)C23OC13 | false | CC1CCC2CCC(C)(C)C23CC13 | O=S1(=O)OCC2C=CCC3OC231 | 203.219 | 43.0812 | -1.0452 | 5 | 1 | 22 | 81.92 |
C=CNC(=S)N1OC=NC(=N)C=C1 | C=CNC(=S)N1C=CC(=N)N=CO1 | false | CCCC(C)C1CCCC(C)CC1 | N=C1C=CNOC=N1 | 196.235 | 54.2134 | 0.77087 | 3 | 2 | 21 | 60.71 |
NN1N=CC(Cl)=C1C(=O)NC1CC1 | Nn1ncc(Cl)c1C(=O)NC1CC1 | false | CC1CCC(C)C1C(C)CC1CC1 | O=C(NC1CC1)c1ccn[nH]1 | 200.629 | 47.8756 | 0.1425 | 4 | 2 | 22 | 72.94 |
CC1CC2CC2(C(=O)NO)S1(=O)=O | CC1CC2CC2(C(=O)NO)S1(=O)=O | true | CCC(C)C12CC1CC(C)C2(C)C | O=S1(=O)CCC2CC21 | 205.235 | 43.766 | -0.5425 | 4 | 2 | 24 | 83.47 |
N=C1CC2=C(CC(N1)C#N)N=NS2 | N#CC1Cc2nnsc2CC(=N)N1 | false | CCC1CC(C)CC2CCCC2C1 | N=C1Cc2snnc2CCN1 | 193.235 | 47.5804 | 0.09575 | 5 | 2 | 20 | 85.45 |
CCC1C2C=C3C=NS(=O)(=O)N3C12 | CCC1C2C=C3C=NS(=O)(=O)N3C21 | false | CCC1C2CC3CCC(C)(C)C3C12 | O=S1(=O)N=CC2=CC3CC3N21 | 198.247 | 48.3928 | 0.5397 | 2 | 0 | 23 | 49.74 |
COC1=C2OS(=O)(=O)C=C2C(=O)C1 | COC1=C2OS(=O)(=O)C=C2C(=O)C1 | true | CCC1CC(C)C2CC(C)(C)CC12 | O=C1CC=C2OS(=O)(=O)C=C12 | 202.187 | 41.7468 | 0.0611 | 5 | 0 | 19 | 69.67 |
CC1CC(C)C1N=C1SNC(N)=N1 | CC1CC(C)C1N=c1nc(N)[nH]s1 | false | CC1CCC(CC2C(C)CC2C)C1 | c1nc(=NC2CCC2)s[nH]1 | 198.295 | 53.1731 | 0.9986 | 4 | 2 | 27 | 67.06 |
CNN=C1CC2=C(C=CS2)C1C#N | CNN=C1Cc2sccc2C1C#N | false | CCCC1CC2CCCC2C1CC | N=C1Cc2ccsc2C1 | 191.259 | 52.8717 | 1.48678 | 4 | 1 | 22 | 48.18 |
NC1=CSC(OC(=C)CCCO)=N1 | C=C(CCCO)Oc1nc(N)cs1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 200.263 | 52.6142 | 1.3903 | 5 | 2 | 25 | 68.37 |
NC(=S)N1C(CC=CCC1=C)C=C | C=CC1CC=CCC(=C)N1C(N)=S | false | CCC1CCCCC(C)C1C(C)C | C=C1CC=CCCN1 | 194.303 | 60.1234 | 1.9503 | 1 | 1 | 27 | 29.26 |
CC(C)OCC1=C(Cl)C(=N)N=NO1 | CC(C)OCc1onnc(=N)c1Cl | false | CC(C)CCC1CCCC(C)C1C | N=c1cconn1 | 203.629 | 45.0877 | 1.12747 | 5 | 1 | 23 | 72 |
CC=NN=C1NC=C(S1)C(=O)C#C | C#CC(=O)c1c[nH]c(=NN=CC)s1 | false | CCCCC1CCC(C(C)CC)C1 | N=c1[nH]ccs1 | 193.231 | 51.5622 | 0.7985 | 4 | 1 | 20 | 57.58 |
CCCS(=O)(=O)C(=C)CCN=CN | C=C(CCN=CN)S(=O)(=O)CCC | false | CCCCCC(C)C(C)(C)CCC | 204.295 | 55.3812 | 0.702 | 3 | 1 | 29 | 72.52 | |
CC12C(CC1=O)NC=C2S(O)(=O)=O | CC12C(=O)CC1NC=C2S(=O)(=O)O | false | CC1CC2CCC(C(C)(C)C)C12C | O=C1CC2NC=CC12 | 203.219 | 44.2863 | -0.3335 | 4 | 2 | 22 | 83.47 |
CC(C=O)C=C(C)N(O)S(N)(=O)=O | CC(=CC(C)C=O)N(O)S(N)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 208.239 | 45.7177 | -0.3801 | 4 | 2 | 25 | 100.7 | |
CC(C#N)C1(O)CCS(=O)(=O)C=C1 | CC(C#N)C1(O)C=CS(=O)(=O)CC1 | false | CCC(C)C1(C)CCC(C)(C)CC1 | O=S1(=O)C=CCCC1 | 201.247 | 47.2706 | 0.20938 | 4 | 1 | 24 | 78.16 |
CC1OC2C(=O)C1OC1=C2SN=N1 | CC1OC2C(=O)C1Oc1nnsc12 | false | CC1CC2C(C)C1CC1CCCC12 | O=C1C2COC1c1snnc1O2 | 198.203 | 42.62 | 0.328 | 6 | 0 | 19 | 61.31 |
CC=COCC1=C(CN)C(O)=CS1 | CC=COCc1scc(O)c1CN | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 199.275 | 53.4782 | 1.9626 | 4 | 2 | 26 | 55.48 |
NC(=N)CC1(CCO1)C1=CN=NS1 | N=C(N)CC1(c2cnns2)CCO1 | false | CC(C)CC1(C2CCCC2)CCC1 | c1nnsc1C1CCO1 | 198.251 | 48.6871 | 0.47977 | 5 | 2 | 23 | 84.88 |
CC1C#CCC2NC2C2=CN=C1S2 | CC1C#CCC2NC2c2cnc1s2 | false | CC1CCCC2CC2C2CCC1C2 | C1#CCC2NC2c2cnc(s2)C1 | 190.271 | 52.5867 | 1.6666 | 3 | 1 | 23 | 34.83 |
O=CC=C1NCC2=C(SN=C2)C=C1 | O=CC=C1C=Cc2sncc2CN1 | false | CCCC1CCC2CCCC2CC1 | C=C1C=Cc2sncc2CN1 | 192.243 | 52.1347 | 1.3423 | 4 | 1 | 21 | 41.99 |
CC1=COC(=NO)C2=C1SC(N)=C2 | Cc1coc(=NO)c2cc(N)sc12 | false | CCC1CCC(C)C2CC(C)CC12 | N=c1occc2sccc12 | 196.231 | 50.5899 | 1.67482 | 5 | 2 | 21 | 71.75 |
CN1C2CC(C)(C2)N(O)C(=S)N1C | CN1C(=S)N(O)C2(C)CC(C2)N1C | false | CC1C2CC(C)(C2)C(C)C(C)C1C | S=C1NNC2CC(C2)N1 | 201.295 | 53.1765 | 0.6758 | 3 | 1 | 28 | 29.95 |
CNCC(C)(CO)C1=CC(N)=NS1 | CNCC(C)(CO)c1cc(N)ns1 | false | CCCC(C)(CC)C1CCC(C)C1 | c1cnsc1 | 201.295 | 54.8909 | 0.1947 | 5 | 3 | 28 | 71.17 |
N=C1NC2=C(CNC3CCOC23)S1 | N=c1[nH]c2c(s1)CNC1CCOC21 | false | CC1CC2CCC3CCCC3C2C1 | N=c1[nH]c2c(s1)CNC1CCOC21 | 197.263 | 48.4621 | 0.48887 | 4 | 3 | 24 | 60.9 |
NC(=N)CN1N2SC=CC2=CC1=O | N=C(N)Cn1c(=O)cc2ccsn21 | false | CC(C)CC1C(C)CC2CCCC21 | O=c1cc2ccsn2[nH]1 | 196.235 | 51.4481 | 0.09847 | 5 | 2 | 21 | 76.28 |
ON1C=C2SC3=C(C(=O)C=N3)C2=N1 | O=C1C=Nc2sc3cn(O)nc3c21 | false | CC1CC2CC3CCC(C)C3C2C1 | O=C1C=Nc2sc3c[nH]nc3c21 | 193.187 | 47.277 | 1.2337 | 6 | 1 | 16 | 67.48 |
NC(=S)NC1C=CC2(CN2)C2NC12 | NC(=S)NC1C=CC2(CN2)C2NC12 | true | CC(C)CC1CCC2(CC2)C2CC12 | C1=CC2(CN2)C2NC2C1 | 196.279 | 54.2945 | -1.5596 | 3 | 4 | 25 | 81.93 |
CC(O)(CNC(N)=S)C1=NC=CN1 | CC(O)(CNC(N)=S)c1ncc[nH]1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 200.267 | 52.9466 | -0.5496 | 3 | 4 | 25 | 86.96 |
CN1CC1S(=O)(=O)C(=C)NC(C)=O | C=C(NC(C)=O)S(=O)(=O)C1CN1C | false | CC(C)CC(C)C(C)(C)C1CC1C | C1CN1 | 204.251 | 48.2945 | -0.72 | 4 | 1 | 25 | 66.25 |
CC=C1C(=O)NC(C)CNS1(=O)=O | CC=C1C(=O)NC(C)CNS1(=O)=O | true | CCC1C(C)CC(C)CCC1(C)C | C=C1C(=O)NCCNS1(=O)=O | 204.251 | 48.2842 | -0.6721 | 3 | 2 | 25 | 75.27 |
CCN1N=CC(O)C11CS(=O)(=O)C1 | CCN1N=CC(O)C12CS(=O)(=O)C2 | false | CCC1CCC(C)C12CC(C)(C)C2 | O=S1(=O)CC2(CC=NN2)C1 | 204.251 | 48.2636 | -1.1642 | 5 | 1 | 25 | 69.97 |
CC(=O)C1=C(N)C2=NOCCN2S1 | CC(=O)C1=C(N)C2=NOCCN2S1 | true | CC(C)C1CC2CCCCC2C1C | C1=CC2=NOCCN2S1 | 199.235 | 49.5784 | 0.0532 | 6 | 1 | 22 | 67.92 |
OC1CC2CC1S(=O)(=O)OCCO2 | O=S1(=O)OCCOC2CC(O)C1C2 | false | CC1CC2CCCCC(C)(C)C1C2 | O=S1(=O)OCCOC2CCC1C2 | 208.235 | 43.6406 | -0.7451 | 5 | 1 | 25 | 72.83 |
CS(=O)(=O)C1=CCCN2C=CC=C12 | CS(=O)(=O)C1=CCCn2cccc21 | false | CC(C)(C)C1CCCC2CCCC21 | C1=Cc2cccn2CC1 | 197.259 | 51.8698 | 1.2773 | 3 | 0 | 24 | 39.07 |
CC(CC#N)N1CS(=O)(=O)C2CC12 | CC(CC#N)N1CS(=O)(=O)C2CC21 | false | CCCC(C)C1CC(C)(C)C2CC12 | O=S1(=O)CNC2CC21 | 200.263 | 47.5108 | 0.11738 | 4 | 0 | 25 | 61.17 |
CC12CC1(C(O)CC2O)S(O)(=O)=O | CC12CC1(S(=O)(=O)O)C(O)CC2O | false | CC1CC(C)C2(C(C)(C)C)CC12C | C1CC2CC2C1 | 208.235 | 43.6342 | -0.8515 | 4 | 3 | 25 | 94.83 |
OC1(CC#CC=O)C2NC(=S)NC12 | O=CC#CCC1(O)C2NC(=S)NC21 | false | CCCCCC1(C)C2CC(C)CC21 | S=C1NC2CC2N1 | 196.231 | 49.8522 | -1.4616 | 3 | 3 | 21 | 61.36 |
CCC(C)C1=CC2=NCC=NN2S1 | CCC(C)C1=CC2=NCC=NN2S1 | true | CCC(C)C1CC2CCCCC2C1 | C1=CC2=NCC=NN2S1 | 195.291 | 57.762 | 2.2781 | 4 | 0 | 26 | 27.96 |
NC1=CC(O)=C(Cl)C(C=CC#N)=C1 | N#CC=Cc1cc(N)cc(O)c1Cl | false | CCCCC1CC(C)CC(C)C1C | c1ccccc1 | 194.621 | 52.1762 | 2.16458 | 3 | 2 | 20 | 70.04 |
CNC(=S)N1CCC2(CN2)CCN1 | CNC(=S)N1CCC2(CCN1)CN2 | false | CCC(C)C1CCCC2(CC1)CC2 | C1CC2(CCNN1)CN2 | 200.311 | 56.3341 | -0.5669 | 3 | 3 | 29 | 49.24 |
CN=C1C=NC(OC2=CSC=N2)=N1 | CN=C1C=NC(Oc2cscn2)=N1 | false | CCC1CCC(CC2CCCC2)C1 | N=C1C=NC(Oc2cscn2)=N1 | 194.219 | 52.028 | 0.9906 | 5 | 0 | 19 | 59.2 |
NC1=CSC2=C1C1NC1C(O2)C#N | N#CC1Oc2scc(N)c2C2NC12 | false | CCC1CC2CCC(C)C2C2CC12 | c1cc2c(s1)OCC1NC21 | 193.231 | 48.4251 | 0.62778 | 5 | 2 | 20 | 80.98 |
OC1COC1C=COC1=NC=NS1 | OC1COC1C=COc1ncns1 | false | CC1CCC1CCCC1CCCC1 | C(=CC1CCO1)Oc1ncns1 | 200.219 | 45.4238 | 0.1903 | 6 | 1 | 21 | 64.47 |
C=CC1=C(C2CNN=C2)C(=O)NS1 | C=Cc1s[nH]c(=O)c1C1C=NNC1 | false | CCC1CCC(C)C1C1CCCC1 | O=c1[nH]scc1C1C=NNC1 | 195.247 | 54.2664 | 0.752 | 4 | 2 | 22 | 57.25 |
ClC1=CNC(=C1)C(=O)N1CCC=N1 | O=C(c1cc(Cl)c[nH]1)N1CCC=N1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C(c1ccc[nH]1)N1CCC=N1 | 197.625 | 49.9482 | 1.4998 | 2 | 1 | 21 | 48.46 |
NC(C=C)C1=C(NC=O)SC(N)=N1 | C=CC(N)c1nc(N)sc1NC=O | false | CCCC1CC(C)CC1C(C)CC | c1cscn1 | 198.251 | 53.3385 | 0.4794 | 5 | 3 | 23 | 94.03 |
CCC(OC1=C(C)N=NS1)C(C)=O | CCC(Oc1snnc1C)C(C)=O | false | CCC(CC1CCCC1C)C(C)C | c1csnn1 | 200.263 | 50.034 | 1.59292 | 5 | 0 | 25 | 52.08 |
CC1=C(Cl)C2=C(CNS2(=O)=O)N1O | Cc1c(Cl)c2c(n1O)CNS2(=O)=O | false | CC1C(C)C2CCC(C)(C)C2C1C | O=S1(=O)NCc2[nH]ccc21 | 222.653 | 45.389 | 0.47912 | 4 | 2 | 20 | 71.33 |
CCC1C=CC(CC)=NNS1(=O)=O | CCC1=NNS(=O)(=O)C(CC)C=C1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CC=CC=NN1 | 202.279 | 53.0005 | 1.0202 | 3 | 1 | 27 | 58.53 |
O=C1OC2CC3CC1CS(=O)(=O)C23 | O=C1OC2CC3CC1CS(=O)(=O)C32 | false | CC1CC2CC3CC1CC(C)(C)C23 | O=C1OC2CC3CC1CS(=O)(=O)C32 | 202.231 | 43.6688 | -0.265 | 4 | 0 | 23 | 60.44 |
O=S1(=O)NOCCCC2CC1C=C2 | O=S1(=O)NOCCCC2C=CC1C2 | false | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)NOCCCC2C=CC1C2 | 203.263 | 48.2765 | 0.5759 | 3 | 1 | 26 | 55.4 |
CCC(OC1=CC(Cl)=CO1)C(C)=O | CCC(Oc1cc(Cl)co1)C(C)=O | false | CCC(CC1CCC(C)C1)C(C)C | c1ccoc1 | 202.637 | 49.106 | 2.6794 | 3 | 0 | 24 | 39.44 |
CC1=C(CN)N2CC(=C)OC2=C1Cl | C=C1Cn2c(CN)c(C)c(Cl)c2O1 | false | CCC1C(C)C(C)C2CC(C)CC12 | C=C1Cn2cccc2O1 | 198.653 | 51.8384 | 1.81472 | 3 | 1 | 24 | 40.18 |
CCCCC#CCC(=O)S(C)(=O)=O | CCCCC#CCC(=O)S(C)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 202.275 | 51.7688 | 1.1413 | 3 | 0 | 27 | 51.21 | |
CC1(CN1)C1(C)CN=CNC(=S)N1 | CC1(C2(C)CN=CNC(=S)N2)CN1 | false | CC1CCCCC(C)(C2(C)CC2)C1 | S=C1NC=NCC(C2CN2)N1 | 198.295 | 57.0411 | -0.387 | 3 | 3 | 27 | 58.36 |
CNC(CC#C)C1=NC(CO)=NS1 | C#CCC(NC)c1nc(CO)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1ncsn1 | 197.263 | 51.0825 | 0.3142 | 5 | 2 | 24 | 58.04 |
C#CC1(COC=CC1)C1=CSC=C1 | C#CC1(c2ccsc2)CC=COC1 | false | CCC1(C2CCCC2)CCCCC1 | C1=COCC(c2ccsc2)C1 | 190.267 | 54.539 | 2.5531 | 2 | 0 | 23 | 9.23 |
CCOCC1C(N)CC1S(O)(=O)=O | CCOCC1C(N)CC1S(=O)(=O)O | false | CCCCC1C(C)CC1C(C)(C)C | C1CCC1 | 209.267 | 47.912 | -0.3735 | 4 | 2 | 28 | 89.62 |
ONC(=S)N1NCCCNC2CC12 | ONC(=S)N1NCCCNC2CC21 | false | CCC(C)C1CCCCCC2CC21 | C1CNNC2CC2NC1 | 202.283 | 52.1746 | -0.8091 | 4 | 4 | 27 | 59.56 |
CCN(C)C1=CSC(=O)N1C(C)C | CCN(C)c1csc(=O)n1C(C)C | false | CCC(C)C1CCC(C)C1C(C)C | O=c1[nH]ccs1 | 200.307 | 57.908 | 1.9468 | 4 | 0 | 29 | 25.24 |
CNC1CC2N3C(=S)NC(C)C23C1 | CNC1CC2N3C(=S)NC(C)C23C1 | true | CCC1CC2C3C(C)CC(C)C23C1 | S=C1NCC23CCCC2N13 | 197.307 | 55.6354 | 0.0678 | 2 | 2 | 28 | 27.07 |
OC1=C(OC=C)SC2=C1C1NC1C2 | C=COc1sc2c(c1O)C1NC1C2 | false | CCCC1CC2CC3CC3C2C1C | c1cc2c(s1)CC1NC21 | 195.243 | 50.1775 | 1.545 | 4 | 2 | 22 | 51.4 |
C=CNS(=O)(=O)C1(CC1)C(=C)C#N | C=CNS(=O)(=O)C1(C(=C)C#N)CC1 | false | CCCC(C)(C)C1(C(C)CC)CC1 | C1CC1 | 198.247 | 48.9705 | 0.66168 | 3 | 1 | 23 | 69.96 |
NCC(=C1CCC=C1)C1=CSC=N1 | NCC(=C1C=CCC1)c1cscn1 | false | CCC(C1CCCC1)C1CCCC1 | C1=CC(=Cc2cscn2)CC1 | 192.287 | 56.4624 | 2.2054 | 3 | 1 | 25 | 38.91 |
CC1(CC1)C(O)=C1N=NNS1(=O)=O | CC1(C(O)=C2N=NNS2(=O)=O)CC1 | false | CC(C1CCCC1(C)C)C1(C)CC1 | O=S1(=O)NN=NC1=CC1CC1 | 203.223 | 43.9073 | 0.8138 | 5 | 2 | 22 | 91.12 |
CC(C)C(=C(C)C)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(=C(C)C)C(C)C | false | CCCC(C)(C)C(C(C)C)C(C)C | 202.319 | 57.1958 | 2.5371 | 2 | 0 | 31 | 34.14 | |
CN=C1NC(=S)N(O)C1CCC#C | C#CCCC1C(=NC)NC(=S)N1O | false | CCCCC1C(CC)CC(C)C1C | N=C1CNC(=S)N1 | 197.263 | 54.5732 | 0.376 | 3 | 2 | 24 | 47.86 |
CCC1(NC(N)=S)C2OC3CC3C12 | CCC1(NC(N)=S)C2OC3CC3C21 | false | CCC1(CC(C)C)C2CC3CC3C21 | C1C2OC3CC3C12 | 198.291 | 53.2011 | 0.3855 | 2 | 2 | 27 | 47.28 |
O=C1CC2=C(C1)C=C(NCC#C)S2 | C#CCNc1cc2c(s1)CC(=O)C2 | false | CCCCC1CC2CC(C)CC2C1 | O=C1Cc2ccsc2C1 | 191.255 | 54.0567 | 1.4609 | 3 | 1 | 22 | 29.1 |
CC1=CN(N=N1)S(=O)(=O)C1(C)CN1 | Cc1cn(S(=O)(=O)C2(C)CN2)nn1 | false | CC1CCC(C(C)(C)C2(C)CC2)C1 | O=S(=O)(C1CN1)n1ccnn1 | 202.239 | 45.4845 | -0.91618 | 6 | 1 | 23 | 86.79 |
CNC1=CN(O)C2=C(SC=C12)C#N | CNc1cn(O)c2c(C#N)scc12 | false | CCC1CC(C)C2C(CC)CCC12 | c1cc2cscc2[nH]1 | 193.231 | 51.2612 | 1.85348 | 5 | 2 | 20 | 60.98 |
CC1COC=C(C2=NN=CS2)C1=O | CC1COC=C(c2nncs2)C1=O | false | CC1CCCC(C2CCCC2)C1C | O=C1CCOC=C1c1nncs1 | 196.231 | 48.009 | 1.1144 | 5 | 0 | 21 | 52.08 |
NC1=C(O)SC(C(=C)OC=C)=C1O | C=COC(=C)c1sc(O)c(N)c1O | false | CCCC(C)C1CC(C)C(C)C1C | c1ccsc1 | 199.231 | 52.377 | 1.8723 | 5 | 3 | 22 | 75.71 |
O=S1(=O)C2CC2N2C=C3CCC3=C12 | O=S1(=O)c2c3c(cn2C2CC21)CC3 | false | CC1(C)C2CC2C2CC3CCC3C21 | O=S1(=O)c2c3c(cn2C2CC21)CC3 | 195.243 | 46.4678 | 0.6874 | 3 | 0 | 22 | 39.07 |
C=C1C2=C(ONC1=O)SN=C2C=O | C=C1C(=O)NOc2snc(C=O)c21 | false | CCC1CCC2CCC(C)C(C)C12 | C=C1C(=O)NOc2sncc21 | 196.187 | 45.3062 | 0.3924 | 5 | 1 | 17 | 68.29 |
NCCC1(O)CC=NOS(=O)(=O)C1 | NCCC1(O)CC=NOS(=O)(=O)C1 | true | CCCC1(C)CCCCC(C)(C)C1 | O=S1(=O)CCCC=NO1 | 208.239 | 46.602 | -1.1978 | 6 | 2 | 25 | 101.98 |
CC1NC(C2=COC=C12)S(O)(=O)=O | CC1NC(S(=O)(=O)O)c2cocc21 | false | CC1CC(C(C)(C)C)C2CCCC12 | c1occ2c1CNC2 | 203.219 | 44.5483 | 0.8302 | 4 | 2 | 22 | 79.54 |
ON1C=NC2C3CC3OS(=O)(=O)C12 | O=S1(=O)OC2CC2C2N=CN(O)C21 | false | CC1CCC2C3CC3CC(C)(C)C12 | O=S1(=O)OC2CC2C2N=CNC21 | 204.207 | 41.5933 | -0.8373 | 6 | 1 | 21 | 79.2 |
CCC1(C)C(OS(C)(=O)=O)C1(C)O | CCC1(C)C(OS(C)(=O)=O)C1(C)O | true | CCC1(C)C(CC(C)(C)C)C1(C)C | C1CC1 | 208.279 | 48.7386 | 0.5121 | 4 | 1 | 29 | 63.6 |
N=CNC1CC2(C1)CS(=O)(=O)NO2 | N=CNC1CC2(C1)CS(=O)(=O)NO2 | true | CCCC1CC2(CCC(C)(C)C2)C1 | O=S1(=O)CC2(CCC2)ON1 | 205.239 | 45.6799 | -1.05113 | 4 | 3 | 24 | 91.28 |
CN1CC2(CC2NC1=S)C(N)CO | CN1CC2(C(N)CO)CC2NC1=S | false | CCC(C)C12CC(C)C(C)CC1C2 | S=C1NCC2CC2N1 | 201.295 | 54.2629 | -1.1154 | 3 | 3 | 28 | 61.52 |
CC(=O)N1OC(=O)CC=CNC1=S | CC(=O)N1OC(=O)CC=CNC1=S | true | CC1CCCCC(C)C(C(C)C)C1 | O=C1CC=CNC(=S)NO1 | 200.219 | 48.1027 | 0.085 | 4 | 1 | 21 | 58.64 |
C=CC(=O)C12CC1S(=O)(=O)C1NC21 | C=CC(=O)C12CC1S(=O)(=O)C1NC12 | false | CCC(C)C12CC1C(C)(C)C1CC12 | O=S1(=O)C2CC2C2NC21 | 199.231 | 45.6735 | -0.7735 | 4 | 1 | 22 | 73.15 |
NC(=O)CN(CCS(O)(=O)=O)C=N | N=CN(CCS(=O)(=O)O)CC(N)=O | false | CCC(CCC(C)(C)C)CC(C)C | 209.227 | 45.9667 | -1.73143 | 4 | 3 | 24 | 124.55 | |
CC1NS(=O)(=O)C1(C(C)=C)C(C)=C | C=C(C)C1(C(=C)C)C(C)NS1(=O)=O | false | CC(C)C1(C(C)C)C(C)CC1(C)C | O=S1(=O)CCN1 | 201.291 | 53.8765 | 1.1989 | 2 | 1 | 28 | 46.17 |
COCC=CC1=CC(=N)N(OC)S1 | COCC=Cc1cc(=N)n(OC)s1 | false | CCCCCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 200.263 | 51.5777 | 0.74707 | 5 | 1 | 25 | 47.24 |
NC(=S)NCC=C1OS(=O)(=O)C=C1 | NC(=S)NCC=C1C=CS(=O)(=O)O1 | false | CC(C)CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 220.275 | 52.0159 | -0.4228 | 4 | 2 | 21 | 81.42 |
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