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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)COC(C#C)C2=NSC=C12 | C#CC1OCC(C)(C)c2csnc21 | false | CCC1CCC(C)(C)C2CCCC12 | c1snc2c1CCOC2 | 193.271 | 52.666 | 2.1252 | 3 | 0 | 24 | 22.12 |
NC1=NC2=C(S1)N1C3CC1CN2C3 | Nc1nc2c(s1)N1C3CC1CN2C3 | false | CC1CC2C3CC4CC(C3)C4C2C1 | c1nc2c(s1)N1C3CC1CN2C3 | 194.263 | 53.4114 | 0.5062 | 5 | 1 | 23 | 45.39 |
CC(C)(O)CC=CC(=O)NC(N)=S | CC(C)(O)CC=CC(=O)NC(N)=S | true | CC(C)CC(C)CCCC(C)(C)C | 202.279 | 54.9829 | 0.0634 | 3 | 3 | 27 | 75.35 | |
CC12CN1S(=O)(=O)NC2=CCC#C | C#CCC=C1NS(=O)(=O)N2CC12C | false | CCCCC1CC(C)(C)C2CC12C | C=C1NS(=O)(=O)N2CC12 | 198.247 | 48.6995 | -0.1841 | 2 | 1 | 23 | 49.18 |
CN=CN1C2=C(CCC1=O)SN=C2 | CN=CN1C(=O)CCc2sncc21 | false | CCCC1C(C)CCC2CCCC21 | O=C1CCc2sncc2N1 | 195.247 | 52.337 | 1.0804 | 4 | 0 | 22 | 45.56 |
C=C(C#C)C#CC=CC1=NSC=C1 | C#CC(=C)C#CC=Cc1ccsn1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 185.251 | 56.897 | 2.3491 | 2 | 0 | 20 | 12.89 |
CCON1C=C(C)OC(C)S1(=O)=O | CCON1C=C(C)OC(C)S1(=O)=O | true | CCCC1CC(C)CC(C)C1(C)C | O=S1(=O)COC=CN1 | 207.251 | 46.6888 | 0.8072 | 4 | 0 | 26 | 55.84 |
C=NN1C=CC=CS(=O)(=O)CC1=N | C=NN1C=CC=CS(=O)(=O)CC1=N | true | CCC1CCCCC(C)(C)CC1C | N=C1CS(=O)(=O)C=CC=CN1 | 199.235 | 51.1815 | 0.33707 | 4 | 1 | 22 | 73.59 |
CC1=COC(C)(C)CC2=C1SC=C2 | CC1=COC(C)(C)Cc2ccsc21 | false | CC1CCC(C)(C)CC2CCCC12 | C1=Cc2sccc2CCO1 | 194.299 | 56.838 | 3.4602 | 2 | 0 | 27 | 9.23 |
CC1C=CC2=C1SC(=N2)C(C)=NO | CC(=NO)c1nc2c(s1)C(C)C=C2 | false | CCC(C)C1CC2CCC(C)C2C1 | C1=Cc2ncsc2C1 | 194.259 | 53.5605 | 2.4716 | 4 | 1 | 23 | 45.48 |
CC=C(C)C1=C(OC=C)C=C(N)S1 | C=COc1cc(N)sc1C(C)=CC | false | CCCC1CC(C)CC1C(C)CC | c1ccsc1 | 195.287 | 58.8814 | 3.2758 | 3 | 1 | 26 | 35.25 |
CNN1N=C2SC=CC2=C1C1CO1 | CNn1nc2sccc2c1C1CO1 | false | CCC1CC2CCCC2C1C1CC1 | c1cc2c(C3CO3)[nH]nc2s1 | 195.247 | 51.5877 | 1.3424 | 5 | 1 | 22 | 42.38 |
C1CNCCNN=C2SN=C(C1)S2 | C1CNCCNN=C2SN=C(C1)S2 | true | C1CCCCC2CCC(CCC1)C2 | C1CNCCNN=C2SN=C(C1)S2 | 216.335 | 60.1584 | 1.0239 | 6 | 2 | 25 | 48.78 |
C=NOCC1CC(=C)C2=CSN=C12 | C=NOCC1CC(=C)c2csnc21 | false | CCCCC1CC(C)C2CCCC12 | C=C1CCc2nscc21 | 194.259 | 54.007 | 2.2758 | 4 | 0 | 23 | 34.48 |
CC(N)C1(CN)CC2=C(O1)N=CS2 | CC(N)C1(CN)Cc2scnc2O1 | false | CCC1(C(C)C)CC2CCCC2C1 | c1nc2c(s1)CCO2 | 199.279 | 51.8808 | 0.1227 | 5 | 2 | 26 | 74.16 |
COC1=NSC(=N)N1C(C)C(C)N | COc1nsc(=N)n1C(C)C(C)N | false | CCC1CCC(C)C1C(C)C(C)C | N=c1[nH]cns1 | 202.283 | 50.8711 | 0.34087 | 6 | 2 | 27 | 76.92 |
O=CC1NC11CN=C2N=CSN2C1 | O=CC1NC12CN=C1N=CSN1C2 | false | CCC1CC12CCC1CCCC1C2 | C1=NC2=NCC3(CN3)CN2S1 | 196.235 | 50.8097 | -0.7424 | 6 | 1 | 21 | 66.97 |
NN1C2=C(OC=C2Cl)C=C(N)C1=O | Nc1cc2occ(Cl)c2n(N)c1=O | false | CC1CC2CCC(C)C2C(C)C1C | O=c1ccc2occc2[nH]1 | 199.597 | 50.0468 | 0.5439 | 5 | 2 | 19 | 87.18 |
O=S1(=O)OCC2NCC(CC#C)C12 | C#CCC1CNC2COS(=O)(=O)C12 | false | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)OCC2NCCC21 | 201.247 | 47.3905 | -0.6737 | 4 | 1 | 24 | 55.4 |
CC(=O)C1CC2CN2C2=C1C=CS2 | CC(=O)C1CC2CN2c2sccc21 | false | CC(C)C1CC2CC2C2CCCC12 | c1cc2c(s1)N1CC1CC2 | 193.271 | 53.492 | 2.013 | 3 | 0 | 24 | 20.08 |
S=C(N1CC1)N1CC2C1C1CN2C1 | S=C(N1CC1)N1CC2C1C1CN2C1 | true | CC(C1CC1)C1CC2C3CC(C3)C21 | S=C(N1CC1)N1CC2C1C1CN2C1 | 195.291 | 53.516 | -0.4149 | 2 | 0 | 26 | 9.49 |
OC1COC2=C1CNC(=S)NCC2 | OC1COC2=C1CNC(=S)NCC2 | true | CC1CCCC2CCC(C)C2CC1 | S=C1NCCC2=C(CCO2)CN1 | 200.263 | 52.2052 | -0.5006 | 3 | 3 | 25 | 53.52 |
CC(=O)C(=C)CNC(=S)NCCO | C=C(CNC(=S)NCCO)C(C)=O | false | CCCCC(C)CCC(C)C(C)C | 202.279 | 55.5102 | -0.412 | 3 | 3 | 27 | 61.36 | |
CN1SC(O)=CC1=NCC(=O)C#N | Cn1sc(O)cc1=NCC(=O)C#N | false | CCC(C)CCC1CC(C)CC1C | N=c1ccs[nH]1 | 197.219 | 46.0048 | -0.21442 | 6 | 1 | 20 | 78.38 |
O=S1(=O)CC(N1)C1C2C3OC3CN12 | O=S1(=O)CC(C2C3C4OC4CN23)N1 | false | CC1(C)CC(C2C3CC4CC4C32)C1 | O=S1(=O)CC(C2C3C4OC4CN23)N1 | 202.235 | 43.6535 | -1.8782 | 4 | 1 | 23 | 61.71 |
O=C1OCC2=NCC3=CSN=C3N12 | O=C1OCC2=NCc3csnc3N12 | false | CC1CCC2CCC3CCCC3C12 | O=C1OCC2=NCc3csnc3N12 | 195.203 | 47.08 | 1.0118 | 5 | 0 | 18 | 54.79 |
CC12C(N)C1N(C=O)S(=O)(=O)C2O | CC12C(N)C1N(C=O)S(=O)(=O)C2O | true | CCC1C2C(C)C2(C)C(C)C1(C)C | O=S1(=O)CC2CC2N1 | 206.223 | 42.7 | -2.1776 | 5 | 2 | 23 | 100.7 |
CNC1CC=CC2=C1SC(O2)=NO | CNC1CC=Cc2oc(=NO)sc21 | false | CCC1CC2CCCC(CC)C2C1 | N=c1oc2c(s1)CCC=C2 | 198.247 | 49.3862 | 1.3084 | 5 | 2 | 23 | 57.76 |
CC1=C(N=CS1)C1OC(=O)ON=C1 | Cc1scnc1C1C=NOC(=O)O1 | false | CC1CCCC(C2CCCC2C)C1 | O=C1ON=CC(c2cscn2)O1 | 198.203 | 45.65 | 1.64522 | 6 | 0 | 19 | 60.78 |
O=S1(=O)C2CNC1C#CC#CCO2 | O=S1(=O)C2C#CC#CCOC1CN2 | false | CC1(C)C2CCCCCCC1CC2 | O=S1(=O)C2C#CC#CCOC1CN2 | 197.215 | 46.0025 | -1.3064 | 4 | 1 | 20 | 55.4 |
CCN1CC=COC1=CS(N)(=O)=O | CCN1CC=COC1=CS(N)(=O)=O | true | CCC1CCCCC1CC(C)(C)C | C=C1NCC=CO1 | 204.251 | 48.6622 | -0.0604 | 4 | 1 | 25 | 72.63 |
CCC(N)C1C(CN)ONS1(=O)=O | CCC(N)C1C(CN)ONS1(=O)=O | true | CCC(C)C1C(CC)CCC1(C)C | O=S1(=O)CCON1 | 209.271 | 48.0373 | -1.7158 | 5 | 3 | 28 | 107.44 |
OC1=CC(=CN1)S(=O)(=O)C1COC1 | O=S(=O)(c1c[nH]c(O)c1)C1COC1 | false | CC1CCC(C(C)(C)C2CCC2)C1 | O=S(=O)(c1cc[nH]c1)C1COC1 | 203.219 | 44.2503 | -0.1072 | 4 | 2 | 22 | 79.39 |
OC1=CSC(=N1)N(C=O)C(=O)C#C | C#CC(=O)N(C=O)c1nc(O)cs1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 196.187 | 46.1618 | -0.0287 | 5 | 1 | 17 | 70.5 |
CC1=CCC(N)CN1C(=S)NC=O | CC1=CCC(N)CN1C(=S)NC=O | true | CCCC(C)C1CC(C)CCC1C | C1=CNCCC1 | 199.279 | 54.8531 | -0.0459 | 3 | 2 | 26 | 58.36 |
N#CC(C1=CN=CO1)C1=CC=CS1 | N#CC(c1cnco1)c1cccs1 | false | CCC(C1CCCC1)C1CCCC1 | c1csc(Cc2cnco2)c1 | 190.227 | 48.278 | 2.39158 | 4 | 0 | 19 | 49.82 |
CC1C2C(C)C=C(C12O)S(O)(=O)=O | CC1C=C(S(=O)(=O)O)C2(O)C(C)C12 | false | CC1CC(C(C)(C)C)C2(C)C(C)C12 | C1=CC2CC2C1 | 204.247 | 46.3994 | 0.4048 | 3 | 2 | 25 | 74.6 |
CC(N)(C1CO1)C1=C(CO)SN=C1 | CC(N)(c1cnsc1CO)C1CO1 | false | CCC1CCCC1C(C)(C)C1CC1 | c1nscc1CC1CO1 | 200.263 | 49.3162 | 0.2081 | 5 | 2 | 25 | 71.67 |
CNC1CNC(=S)N2OCC=CC12 | CNC1CNC(=S)N2OCC=CC12 | true | CCC1CCC(C)C2CCCCC12 | S=C1NCCC2C=CCON12 | 199.279 | 54.1674 | -0.3655 | 3 | 2 | 26 | 36.53 |
CC1=CN(C(=S)NN)C2=CCCC12 | CC1=CN(C(=S)NN)C2=CCCC12 | true | CCC(C)C1CC(C)C2CCCC21 | C1=CC2CCC=C2N1 | 195.291 | 56.3241 | 1.2479 | 2 | 2 | 26 | 41.29 |
NC1CC(C=C1)N1OCCNC1=S | NC1C=CC(N2OCCNC2=S)C1 | false | CC1CCC(C2CCCCC2C)C1 | S=C1NCCON1C1C=CCC1 | 199.279 | 53.9121 | -0.2361 | 3 | 2 | 26 | 50.52 |
CC1CC2C3OC(CNC13)S2(=O)=O | CC1CC2C3OC(CNC13)S2(=O)=O | true | CC1CC2C3CC(CCC13)C2(C)C | O=S1(=O)C2CNC3CCC1C3O2 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 55.4 |
CCC1=C(C=O)C(C)=C(CC=O)S1 | CCc1sc(CC=O)c(C)c1C=O | false | CCCC1CC(CC)C(CC)C1C | c1ccsc1 | 196.271 | 53.5895 | 2.17282 | 3 | 0 | 25 | 34.14 |
CNC1CNS(=O)(=O)C2=NNCC12 | CNC1CNS(=O)(=O)C2=NNCC21 | false | CCC1CCC(C)(C)C2CCCC12 | O=S1(=O)NCCC2CNN=C21 | 204.255 | 48.6979 | -1.9597 | 5 | 3 | 25 | 82.59 |
CC1=C(OCC2=CCOC2)SC=C1 | Cc1ccsc1OCC1=CCOC1 | false | CC1CCCC1CCC1CCCC1 | C1=C(COc2cccs2)COC1 | 196.271 | 53.453 | 2.39192 | 3 | 0 | 25 | 18.46 |
CNC(=S)NNC(CO)CC1CN1 | CNC(=S)NNC(CO)CC1CN1 | true | CCC(C)CCC(CC)CC1CC1 | C1CN1 | 204.299 | 55.2106 | -1.6923 | 4 | 5 | 29 | 78.26 |
CC1=CCC2(C)NC2S(=O)(=O)N1O | CC1=CCC2(C)NC2S(=O)(=O)N1O | true | CC1CCC2(C)CC2C(C)(C)C1C | O=S1(=O)NC=CCC2NC21 | 204.251 | 46.248 | 0.0029 | 4 | 2 | 25 | 79.55 |
NC1C2CNS(=O)(=O)C2NCC1=C | C=C1CNC2C(CNS2(=O)=O)C1N | false | CC1CCC2C(CCC2(C)C)C1C | C=C1CNC2C(CNS2(=O)=O)C1 | 203.267 | 49.3186 | -1.6516 | 4 | 3 | 26 | 84.22 |
CCOC1=C2N=C(SN2C=N1)C#C | C#Cc1nc2c(OCC)ncn2s1 | false | CCCC1CCC2CC(CC)CC12 | c1nc2cncn2s1 | 193.231 | 49.968 | 1.1708 | 5 | 0 | 20 | 39.42 |
OCCC1CC11CNNC(=S)N1O | OCCC1CC12CNNC(=S)N2O | false | CCCC1CC12CCCC(C)C2C | S=C1NNCC2(CC2)N1 | 203.267 | 49.9027 | -0.7886 | 4 | 4 | 26 | 67.76 |
CC1=C2C(CS(=O)(=O)NC2=C)C=C1 | C=C1NS(=O)(=O)CC2C=CC(C)=C12 | false | CC1CCC2CC(C)(C)CC(C)C12 | C=C1NS(=O)(=O)CC2C=CC=C12 | 197.259 | 51.3925 | 0.9356 | 2 | 1 | 24 | 46.17 |
NC(C#C)C1=C(O)C(Cl)=COC1=N | C#CC(N)c1c(O)c(Cl)coc1=N | false | CCC(C)C1C(C)CCC(C)C1C | N=c1cccco1 | 198.609 | 46.9989 | 0.75107 | 4 | 3 | 20 | 83.24 |
NC1C=CCC1(O)CC1=CN=CS1 | NC1C=CCC1(O)Cc1cncs1 | false | CC1CCCC1(C)CC1CCCC1 | C1=CCC(Cc2cncs2)C1 | 196.275 | 52.5002 | 0.7039 | 4 | 2 | 25 | 59.14 |
C=NN=C1NS(=O)(=O)C(=O)CC1=O | C=NN=C1NS(=O)(=O)C(=O)CC1=O | true | CCCC1CC(C)(C)C(C)CC1C | N=C1NS(=O)(=O)C(=O)CC1=O | 203.179 | 43.6705 | -1.5807 | 6 | 1 | 18 | 105.03 |
CC12CC1N=C1N=C(N)S(=O)(=O)C21 | CC12CC1N=C1N=C(N)S(=O)(=O)C12 | false | CC1CC2CC3CC3(C)C2C1(C)C | O=S1(=O)C=NC2=NC3CC3C21 | 199.235 | 48.2772 | -0.7112 | 5 | 1 | 22 | 84.88 |
CN1C=C(CC2=NSN=C2C)C=N1 | Cc1nsnc1Cc1cnn(C)c1 | false | CC1CCC(CC2CCCC2C)C1 | c1n[nH]cc1Cc1cnsn1 | 194.263 | 50.66 | 1.17082 | 5 | 0 | 23 | 43.6 |
NCC1=CN=C(OCCO)C(Cl)=C1 | NCc1cnc(OCCO)c(Cl)c1 | false | CCCCC1CCC(CC)CC1C | c1ccncc1 | 202.641 | 49.7192 | 0.5648 | 4 | 2 | 24 | 68.37 |
C1C2CN3CC2OC2=CSN=C2C13 | c1snc2c1OC1CN3CC1CC23 | false | C1CC2CC3CC4CC3CC4C2C1 | c1snc2c1OC1CN3CC1CC23 | 194.259 | 48.951 | 1.2807 | 4 | 0 | 23 | 25.36 |
COCCC1=CC(Cl)=C2C(C)CN12 | COCCc1cc(Cl)c2n1CC2C | false | CCCCC1CC(C)C2C(C)CC12 | c1cc2n(c1)CC2 | 199.681 | 53.437 | 2.4475 | 2 | 0 | 27 | 14.16 |
OC1CS(=O)(=O)CC2C(CC12)C#C | C#CC1CC2C(O)CS(=O)(=O)CC12 | false | CCC1CC2C(C)CC(C)(C)CC12 | O=S1(=O)CCC2CCC2C1 | 200.259 | 48.5806 | -0.3388 | 3 | 1 | 25 | 54.37 |
CONC(=O)CC1=NN=C(S1)C=C | C=Cc1nnc(CC(=O)NOC)s1 | false | CCCC(C)CC1CCC(CC)C1 | c1nncs1 | 199.235 | 48.8557 | 0.4012 | 5 | 1 | 22 | 64.11 |
CN(C)C(=O)C1=C(C)SC=C1C=O | Cc1scc(C=O)c1C(=O)N(C)C | false | CCC1CCC(C)C1C(C)C(C)C | c1ccsc1 | 197.259 | 52.461 | 1.57082 | 3 | 0 | 24 | 37.38 |
CC(C)=CC(N)C1=C(C)N=C(C)S1 | CC(C)=CC(N)c1sc(C)nc1C | false | CC(C)CC(C)C1CC(C)CC1C | c1cscn1 | 196.319 | 57.9474 | 2.72594 | 3 | 1 | 29 | 38.91 |
CC1(C)C2OC1(CO)C(O)S2(=O)=O | CC1(C)C2OC1(CO)C(O)S2(=O)=O | true | CCC12CC(C(C)(C)C1C)C2(C)C | O=S1(=O)CC2CC1O2 | 208.235 | 43.3974 | -1.1532 | 5 | 2 | 25 | 83.83 |
CC(C)C1=NS(=O)(=O)N=C1CC=C | C=CCC1=NS(=O)(=O)N=C1C(C)C | false | CCCC1CC(C)(C)CC1C(C)C | O=S1(=O)N=CC=N1 | 200.263 | 53.4418 | 1.3589 | 2 | 0 | 25 | 58.86 |
CN(O)C(=S)NC(C)=CC(=C)C#C | C#CC(=C)C=C(C)NC(=S)N(C)O | false | CCC(C)CC(C)CC(C)C(C)C | 196.275 | 57.0132 | 1.2751 | 2 | 2 | 25 | 35.5 | |
CC(N1CCC(=O)C1)C1=CC=NS1 | CC(c1ccns1)N1CCC(=O)C1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C1CCN(Cc2ccns2)C1 | 196.275 | 51.726 | 1.4789 | 4 | 0 | 25 | 33.2 |
C=CC#CCC1C=CC2=C1SC=N2 | C=CC#CCC1C=Cc2ncsc21 | false | CCCCCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 187.267 | 56.479 | 2.833 | 2 | 0 | 22 | 12.89 |
CNC1CC=CC2=C(C1)SC(C)=C2 | CNC1CC=Cc2cc(C)sc2C1 | false | CCC1CCCC2CC(C)CC2C1 | C1=Cc2ccsc2CCC1 | 193.315 | 59.2587 | 2.60392 | 2 | 1 | 28 | 12.03 |
NN=CC1OC=COC2=C1SN=C2 | NN=CC1OC=COc2cnsc21 | false | CCCC1CCCCC2CCCC12 | C1=COc2cnsc2CO1 | 197.219 | 48.3874 | 1.0089 | 6 | 1 | 20 | 69.73 |
CC1OC(C1O)C1=CN(N)SC1=O | CC1OC(c2cn(N)sc2=O)C1O | false | CC1CC(C)C(C2CC(C)C2C)C1 | O=c1s[nH]cc1C1CCO1 | 202.235 | 48.0242 | -0.5557 | 6 | 2 | 23 | 77.48 |
CC1=NC2C3OC3C=C2N1C(N)=S | CC1=NC2C(=CC3OC32)N1C(N)=S | false | CC(C)C1C(C)CC2C3CC3CC21 | C1=NC2C(=CC3OC32)N1 | 195.247 | 52.2654 | -0.0025 | 3 | 1 | 22 | 54.15 |
CC1CC(N)(CC=C)C2=NSC=C12 | C=CCC1(N)CC(C)c2csnc21 | false | CCCC1(C)CC(C)C2CCCC21 | c1snc2c1CCC2 | 194.303 | 55.8254 | 2.3804 | 3 | 1 | 27 | 38.91 |
CC1C2C(C)NN(CC#C)C(=S)N12 | C#CCN1NC(C)C2C(C)N2C1=S | false | CCCC1CC(C)C2C(C)C2C1C | S=C1NNCC2CN12 | 195.291 | 55.8237 | 0.1859 | 2 | 1 | 26 | 18.28 |
CC1=CN(N=CO1)C(=O)S(C)(=O)=O | CC1=CN(C(=O)S(C)(=O)=O)N=CO1 | false | CC1CCCC(C(C)C(C)(C)C)C1 | C1=COC=NN1 | 204.207 | 45.4128 | 0.2878 | 5 | 0 | 21 | 76.04 |
CC1=C(SC=C1C1=CSC=N1)C=C | C=Cc1scc(-c2cscn2)c1C | false | CCC1CCC(C2CCCC2)C1C | c1cc(-c2cscn2)cs1 | 207.323 | 60.255 | 3.82302 | 3 | 0 | 22 | 12.89 |
NC1=CSC=C1NCC#CCCO | Nc1cscc1NCC#CCCO | false | CCCCCCCC1CCCC1C | c1ccsc1 | 196.275 | 56.6999 | 1.128 | 4 | 3 | 25 | 58.28 |
CC(C)COCC1=C(C)SC(=O)N1 | Cc1sc(=O)[nH]c1COCC(C)C | false | CC(C)CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 201.291 | 54.1707 | 1.91742 | 3 | 1 | 28 | 42.09 |
ON=C(C#CCN1CC1)S(O)(=O)=O | O=S(=O)(O)C(C#CCN1CC1)=NO | false | CCC(CCCC1CC1)C(C)(C)C | C1CN1 | 204.207 | 44.9861 | -1.0191 | 5 | 2 | 21 | 89.97 |
CC1C(C=O)N=C2SC=CN2N1C | CC1C(C=O)N=C2SC=CN2N1C | true | CCC1CC2CCCC2C(C)C1C | C1=CN2NCCN=C2S1 | 197.263 | 53.082 | 0.6788 | 5 | 0 | 24 | 35.91 |
CC1C(C#N)N2CCN=C2S1(=O)=O | CC1C(C#N)N2CCN=C2S1(=O)=O | true | CCC1C2CCCC2C(C)(C)C1C | O=S1(=O)CCN2CCN=C21 | 199.235 | 46.7908 | -0.63292 | 5 | 0 | 22 | 73.53 |
CC1OC2=C(CC(N)C1O)SN=C2 | CC1Oc2cnsc2CC(N)C1O | false | CC1CC2CCCC2CC(C)C1C | c1nsc2c1OCCCC2 | 200.263 | 49.8902 | 0.1547 | 5 | 2 | 25 | 68.37 |
CN1N=CCCCOC(=N)NC1=S | CN1N=CCCCOC(=N)NC1=S | true | CC1CCCCCCC(C)C(C)C1 | N=C1NC(=S)NN=CCCCO1 | 200.267 | 54.9014 | 0.52367 | 4 | 2 | 25 | 60.71 |
C=CC1NC1CC1=CCCS1(=O)=O | C=CC1NC1CC1=CCCS1(=O)=O | true | CCC1CC1CC1CCCC1(C)C | O=S1(=O)CCC=C1CC1CN1 | 199.275 | 52.0125 | 0.6053 | 3 | 1 | 26 | 56.08 |
OCC1C(O)S(=O)(=O)C2=C1CC=C2 | O=S1(=O)C2=C(CC=C2)C(CO)C1O | false | CCC1C2CCCC2C(C)(C)C1C | O=S1(=O)CCC2=C1C=CC2 | 202.231 | 46.2854 | -0.4443 | 4 | 2 | 23 | 74.6 |
ONS(=O)(=O)NC1=CC2CCC1O2 | O=S(=O)(NO)NC1=CC2CCC1O2 | false | CCC(C)(C)CC1CC2CCC1C2 | C1=CC2CCC1O2 | 206.223 | 42.9557 | -0.7553 | 4 | 3 | 23 | 87.66 |
CC1=CSC(C(C=C)=CC#N)=C1Cl | C=CC(=CC#N)c1scc(C)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1ccsc1 | 209.701 | 57.853 | 3.8029 | 2 | 0 | 21 | 23.79 |
CC(O)C12CN1C=CS(=O)(=O)C2C | CC(O)C12CN1C=CS(=O)(=O)C2C | true | CC(C)C12CC1CCC(C)(C)C2C | O=S1(=O)C=CN2CC2C1 | 203.263 | 48.6396 | -0.2903 | 4 | 1 | 26 | 57.38 |
CC1=CC2OC2C(C1)NC(=S)NN | CC1=CC2OC2C(NC(=S)NN)C1 | false | CCC(C)CC1CC(C)CC2CC12 | C1=CC2OC2CC1 | 199.279 | 53.8798 | -0.1898 | 3 | 3 | 26 | 62.61 |
CCC1=CC(Cl)=CC(CCN)=C1C | CCc1cc(Cl)cc(CCN)c1C | false | CCCC1CC(C)CC(CC)C1C | c1ccccc1 | 197.709 | 58.3254 | 2.71202 | 1 | 1 | 29 | 26.02 |
NN=CN(CC1CC1)C(=S)NC=O | NN=CN(CC1CC1)C(=S)NC=O | true | CCCC(C)C(CCC)CC1CC1 | C1CC1 | 200.267 | 53.9071 | -0.3687 | 4 | 2 | 25 | 70.72 |
C=C1CC2(CS(=O)(=O)O1)NC2C#C | C#CC1NC12CC(=C)OS(=O)(=O)C2 | false | CCC1CC12CC(C)CC(C)(C)C2 | C=C1CC2(CN2)CS(=O)(=O)O1 | 199.231 | 47.1165 | -0.406 | 4 | 1 | 22 | 65.31 |
ON1C=CN2C=CC=C2NNC1=S | On1ccn2cccc2[nH][nH]c1=S | false | CC1CCC2CCCC2CCC1C | S=c1[nH]ccn2cccc2[nH][nH]1 | 196.235 | 49.7349 | 1.48819 | 4 | 3 | 21 | 61.15 |
ON1C(=O)CC2C1=CC1=CSN=C21 | O=C1CC2C(=Cc3csnc32)N1O | false | CC1CC2C3CCCC3CC2C1C | O=C1CC2C(=Cc3csnc32)N1 | 194.215 | 46.0815 | 1.2027 | 4 | 1 | 19 | 53.43 |
CC(=O)C1=CN2C=C(SC2=N1)C=C | C=Cc1cn2cc(C(C)=O)nc2s1 | false | CCC1CC2CC(C(C)C)CC2C1 | c1cn2ccsc2n1 | 192.243 | 53.1645 | 2.2414 | 4 | 0 | 21 | 34.37 |
CC1(CN1)C1(C)CN(C=O)C(=S)N1 | CC1(C2(C)CN(C=O)C(=S)N2)CN1 | false | CCC1CC(C)(C2(C)CC2)CC1C | S=C1NCC(C2CN2)N1 | 199.279 | 53.3164 | -0.5465 | 3 | 2 | 26 | 54.28 |
ON=CNCC1=C(Cl)C(=O)OC=C1 | O=c1occc(CNC=NO)c1Cl | false | CCCCCC1CCCC(C)C1C | O=c1cccco1 | 202.597 | 47.1062 | 0.8003 | 4 | 2 | 20 | 74.83 |
CC12C(N1C=N)S(=O)(=O)NC2(C)C | CC1(C)NS(=O)(=O)C2N(C=N)C21C | false | CCC1C2C(C)(C)CC(C)(C)C12C | O=S1(=O)NCC2NC21 | 203.267 | 48.9502 | -0.29453 | 3 | 2 | 26 | 73.03 |
CC1CCN=C2N1SC=C2N1CC1 | CC1CCN=C2C(N3CC3)=CSN21 | false | CC1CCCC2C1CCC2C1CC1 | C1=C(N2CC2)C2=NCCCN2S1 | 195.291 | 55.467 | 1.2979 | 4 | 0 | 26 | 18.61 |
COC1OC(=C)C(C)C(C)S1(=O)=O | C=C1OC(OC)S(=O)(=O)C(C)C1C | false | CCC1CC(C)C(C)C(C)C1(C)C | C=C1CCS(=O)(=O)CO1 | 206.263 | 48.5678 | 0.8997 | 4 | 0 | 27 | 52.6 |
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