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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC1=C(Cl)C=C(O)C(=N)N=N1 | CCOc1nnc(=N)c(O)cc1Cl | false | CCCC1CCC(C)C(C)CC1C | N=c1ccccnn1 | 201.613 | 45.7305 | 0.71377 | 5 | 2 | 21 | 79.09 |
CC12COC=C1CN(O)C(=S)N2O | CC12COC=C1CN(O)C(=S)N2O | true | CC1CC2CCCC2(C)C(C)C1C | S=C1NCC2=COCC2N1 | 202.235 | 47.156 | 0.3401 | 4 | 2 | 23 | 56.17 |
NC(=S)N1OC2COCCC22CC12 | NC(=S)N1OC2COCCC23CC13 | false | CC(C)C1CC2CCCCC23CC13 | C1CC23CC2NOC3CO1 | 200.263 | 49.7714 | 0.0248 | 3 | 1 | 25 | 47.72 |
O=S1(=O)OC(=CC#N)C2=C1NN=N2 | N#CC=C1OS(=O)(=O)c2[nH]nnc21 | false | CCCC1CC(C)(C)C2CCCC12 | C=C1OS(=O)(=O)c2[nH]nnc21 | 198.163 | 38.2435 | -0.61192 | 6 | 1 | 15 | 108.73 |
CC1(O)CC(=C)C2(CCO2)S1(=O)=O | C=C1CC(C)(O)S(=O)(=O)C12CCO2 | false | CC1CC(C)(C)C(C)(C)C12CCC2 | C=C1CCS(=O)(=O)C12CCO2 | 204.247 | 46.6006 | 0.1862 | 4 | 1 | 25 | 63.6 |
NC1C=CC2=CC(=NS2)C#CC#C1 | NC1C#CC#Cc2cc(sn2)C=C1 | false | CC1CCCCC2CCC(CC1)C2 | C1#CCC=Cc2cc(ns2)C#C1 | 186.239 | 53.7774 | 0.8521 | 3 | 1 | 19 | 38.91 |
O=S1(=O)CCCC11CN1C1CCC1 | O=S1(=O)CCCC12CN2C1CCC1 | false | CC1(C)CCCC12CC2C1CCC1 | O=S1(=O)CCCC12CN2C1CCC1 | 201.291 | 50.0968 | 0.7594 | 3 | 0 | 28 | 37.15 |
CN(C1CC=CCC(C)=C1)C(N)=S | CC1=CC(N(C)C(N)=S)CC=CC1 | false | CC1CCCCC(C(C)C(C)C)C1 | C1=CCCC=CC1 | 196.319 | 60.4674 | 1.8267 | 1 | 1 | 29 | 29.26 |
CC(=C)OC(=C)CC1=NSC(=O)O1 | C=C(C)OC(=C)Cc1nsc(=O)o1 | false | CC(C)CC(C)CC1CCC(C)C1 | O=c1ocns1 | 199.231 | 49.393 | 1.7027 | 5 | 0 | 22 | 52.33 |
CC1(C)C2C(CNC(N)=S)CCN12 | CC1(C)C2C(CNC(N)=S)CCN21 | false | CC(C)CCC1CCC2C1C2(C)C | C1CC2CN2C1 | 199.323 | 57.4681 | 0.3023 | 2 | 2 | 30 | 41.06 |
CC1CC(N)C2(CC2)N1C(=S)NO | CC1CC(N)C2(CC2)N1C(=S)NO | true | CCC(C)C1C(C)CC(C)C12CC2 | C1CNC2(C1)CC2 | 201.295 | 53.3786 | 0.2042 | 3 | 3 | 28 | 61.52 |
CC(N)C12NC(=S)NC1C2C=NO | CC(N)C12NC(=S)NC1C2C=NO | true | CCCC1C2CC(C)CC12C(C)C | S=C1NC2CC2N1 | 200.267 | 52.8063 | -0.9915 | 4 | 4 | 25 | 82.67 |
CCC(CCC1=CSN=C1)CC#N | CCC(CC#N)CCc1cnsc1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 194.303 | 54.446 | 3.01558 | 3 | 0 | 27 | 36.68 |
CCC=NN=CC1=C2CNC2=CS1 | CCC=NN=Cc1scc2c1CN2 | false | CCCCCCC1CCC2CCC12 | c1scc2c1CN2 | 193.275 | 58.0227 | 2.4883 | 4 | 1 | 24 | 36.75 |
CC1CC1C1CCCS(=O)(=O)CO1 | CC1CC1C1CCCS(=O)(=O)CO1 | true | CC1CC1C1CCCC(C)(C)CC1 | O=S1(=O)CCCC(C2CC2)OC1 | 204.291 | 50.0318 | 1.1937 | 3 | 0 | 29 | 43.37 |
N=C1NNC(=S)N2CCC(=O)CC12 | N=C1NNC(=S)N2CCC(=O)CC12 | true | CC1CCC2C(C)CCC(C)C2C1 | N=C1NNC(=S)N2CCC(=O)CC12 | 198.251 | 51.3311 | -0.61013 | 3 | 3 | 23 | 68.22 |
N=C1SN=C2CC3=C(COC3)CN12 | N=c1snc2n1CC1=C(COC1)C2 | false | CC1CCC2CC3CCCC3CC12 | N=c1snc2n1CC1=C(COC1)C2 | 195.247 | 47.5077 | 0.30697 | 5 | 1 | 22 | 50.9 |
CC1(C)C2CC1NNC(=S)NCC2 | CC1(C)C2CCNC(=S)NNC1C2 | false | CC1CCCC2CC(CC1)C2(C)C | S=C1NCCC2CC(C2)NN1 | 199.323 | 57.1651 | 0.7735 | 2 | 3 | 30 | 36.09 |
CNC1(C)C2COC1(CO)S2(=O)=O | CNC1(C)C2COC1(CO)S2(=O)=O | true | CCC1(C)C2CCC1(CC)C2(C)C | O=S1(=O)C2COC1C2 | 207.251 | 45.9413 | -1.5197 | 5 | 2 | 26 | 75.63 |
CCC(C)C12COCC1OS2(=O)=O | CCC(C)C12COCC1OS2(=O)=O | true | CCC(C)C12CCCC1CC2(C)C | O=S1(=O)OC2COCC21 | 206.263 | 46.7978 | 0.5301 | 4 | 0 | 27 | 52.6 |
NN=CCC(C#C)S(=O)(=O)NC=N | C#CC(CC=NN)S(=O)(=O)NC=N | false | CCCCC(CC)C(C)(C)CCC | 202.239 | 50.7566 | -1.15073 | 5 | 3 | 23 | 108.4 | |
CC1C=COC2CC3=C(SC=C3)C12 | CC1C=COC2Cc3ccsc3C12 | false | CC1CCCC2CC3CCCC3C12 | C1=COC2Cc3ccsc3C2C1 | 192.283 | 53.941 | 2.9364 | 2 | 0 | 25 | 9.23 |
NC1=C2C(CC3=C2SN=C3)=NOC1 | NC1=C2C(=NOC1)Cc1cnsc12 | false | CC1CCCC2CC3CCCC3C12 | C1=C2C(=NOC1)Cc1cnsc12 | 193.231 | 50.3124 | 0.7552 | 5 | 1 | 20 | 60.5 |
NC1C2=C(SN=N2)C2C(O)CC12N | NC1c2nnsc2C2C(O)CC12N | false | CC1CC2(C)C(C)C3CCCC3C12 | C1CC2c3snnc3CC12 | 198.251 | 47.1206 | -0.9028 | 6 | 3 | 23 | 98.05 |
CC(C)N1CC(CO)S(=O)(=O)C1=N | CC(C)N1CC(CO)S(=O)(=O)C1=N | true | CCC1CC(C(C)C)C(C)C1(C)C | N=C1NCCS1(=O)=O | 206.267 | 49.3623 | -0.57913 | 4 | 2 | 27 | 81.46 |
CNCCOC1=CSC2=C1CC=C2 | CNCCOc1csc2c1CC=C2 | false | CCCCCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 195.287 | 56.4787 | 1.9156 | 3 | 1 | 26 | 21.26 |
CNC1CNNC(=S)NC(C1)C#N | CNC1CNNC(=S)NC(C#N)C1 | false | CCC1CCCC(C)CC(CC)C1 | S=C1NCCCCNN1 | 199.283 | 53.7378 | -1.16102 | 4 | 4 | 26 | 71.91 |
C=CCN(CCC1=CSN=C1)C=N | C=CCN(C=N)CCc1cnsc1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 195.291 | 56.3717 | 1.78067 | 3 | 1 | 26 | 39.98 |
NC1CNNC2=NSC(O)=C2C=C1 | NC1C=Cc2c(nsc2O)NNC1 | false | CC1CCCC2CCC(C)C2CC1 | C1=Cc2csnc2NNCC1 | 198.251 | 52.4136 | 0.1193 | 6 | 4 | 23 | 83.2 |
CC=CC1COC(C1N)S(O)(=O)=O | CC=CC1COC(S(=O)(=O)O)C1N | false | CCCC1CCC(C(C)(C)C)C1C | C1CCOC1 | 207.251 | 47.568 | -0.2499 | 4 | 2 | 26 | 89.62 |
CC12CC(C1CCS2(=O)=O)C(O)=O | CC12CC(C(=O)O)C1CCS2(=O)=O | false | CC(C)C1CC2(C)C1CCC2(C)C | O=S1(=O)CCC2CCC21 | 204.247 | 46.0416 | 0.2843 | 3 | 1 | 25 | 71.44 |
CC1=NC(CC(NC(N)=S)=N1)C#C | C#CC1CC(NC(N)=S)=NC(C)=N1 | false | CCC1CC(C)CC(CC(C)C)C1 | C1=NC=NCC1 | 194.263 | 57.7031 | 0.042 | 3 | 2 | 23 | 62.77 |
CC(O)C(C)(N)CC1=NC(=O)SN1 | CC(O)C(C)(N)Cc1nc(=O)s[nH]1 | false | CC1CCC(CC(C)(C)C(C)C)C1 | O=c1nc[nH]s1 | 203.267 | 50.7119 | -0.5279 | 5 | 3 | 26 | 92 |
CC(ON=C1C=NSN1N)C(C)=C | C=C(C)C(C)ON=c1cnsn1N | false | CC(C)C(C)CCC1CCCC1C | N=c1cns[nH]1 | 200.267 | 51.1784 | 0.4553 | 6 | 1 | 25 | 65.43 |
CC(C=C)=CC1=C(CC=O)SN=C1 | C=CC(C)=Cc1cnsc1CC=O | false | CCCC1CCCC1CC(C)CC | c1cnsc1 | 193.271 | 55.73 | 2.4738 | 3 | 0 | 24 | 29.96 |
O=CC1=NSC(C2COC2)=C1C#N | N#Cc1c(C=O)nsc1C1COC1 | false | CCC1CCC(C2CCC2)C1CC | c1cc(C2COC2)sn1 | 194.215 | 45.7765 | 0.94108 | 5 | 0 | 19 | 62.98 |
NCCN(C1=CNC=C1)S(N)(=O)=O | NCCN(c1cc[nH]c1)S(N)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1cc[nH]c1 | 204.255 | 50.3003 | -1.0167 | 3 | 3 | 25 | 105.21 |
OC1CC2CC2(C1)C1=CSC=C1Cl | OC1CC2CC2(c2cscc2Cl)C1 | false | CC1CC2CC2(C2CCCC2C)C1 | c1cc(C23CCCC2C3)cs1 | 214.717 | 54.3548 | 2.8139 | 2 | 1 | 24 | 20.23 |
CC(O)C1NC(=S)NC(=C)C1CN | C=C1NC(=S)NC(C(C)O)C1CN | false | CCC1C(C)CC(C)CC1C(C)C | C=C1CCNC(=S)N1 | 201.295 | 56.0226 | -0.6979 | 3 | 4 | 28 | 70.31 |
OC1C=CCS(=O)(=O)CCC1C#N | N#CC1CCS(=O)(=O)CC=CC1O | false | CCC1CCC(C)(C)CCCC1C | O=S1(=O)CC=CCCCC1 | 201.247 | 47.5206 | -0.13822 | 4 | 1 | 24 | 78.16 |
NS(=O)(=O)C1=NC(C2CC2)C2CN12 | NS(=O)(=O)C1=NC(C2CC2)C2CN12 | true | CC(C)(C)C1CC(C2CC2)C2CC21 | C1=NC(C2CC2)C2CN12 | 201.251 | 47.5482 | -0.8927 | 4 | 1 | 24 | 75.53 |
CC#CC1CNN=CC2=NSN=C12 | CC#CC1CNN=Cc2nsnc21 | false | CCCC1CCCCC2CCCC12 | C1=NNCCc2nsnc21 | 192.247 | 51.6967 | 0.5821 | 5 | 1 | 21 | 50.17 |
CONC(=S)N(CCN)C=CCO | CONC(=S)N(C=CCO)CCN | false | CCCCC(CCC)C(C)CCC | 205.283 | 54.7289 | -0.811 | 4 | 3 | 28 | 70.75 | |
NC(=N)C12CCC(N1C=O)S2(=O)=O | N=C(N)C12CCC(N1C=O)S2(=O)=O | false | CCC1C2CCC1(C(C)C)C2(C)C | O=S1(=O)C2CCC1N2 | 203.223 | 44.4899 | -1.37463 | 4 | 2 | 22 | 104.32 |
O=COC1C2=CC=NC2=CS1(=O)=O | O=COC1C2=CC=NC2=CS1(=O)=O | true | CCCC1C2CCCC2CC1(C)C | O=S1(=O)C=C2N=CC=C2C1 | 199.187 | 44.5148 | -0.2339 | 5 | 0 | 18 | 72.8 |
O=C1OC2=C(NCCOCCN2)S1 | O=c1oc2c(s1)NCCOCCN2 | false | CC1CC2CCCCCCCC2C1 | O=c1oc2c(s1)NCCOCCN2 | 202.235 | 50.6534 | 0.5553 | 6 | 2 | 23 | 63.5 |
CC12CC(C1O)S(=O)(=O)N(N)C=C2 | CC12C=CN(N)S(=O)(=O)C(C1)C2O | false | CC1C2CC1(C)CCC(C)C2(C)C | O=S1(=O)NC=CC2CC1C2 | 204.251 | 46.605 | -0.8413 | 4 | 2 | 25 | 83.63 |
COC(=C)C1=C(C)C(C)S(=O)(=O)N1 | C=C(OC)C1=C(C)C(C)S(=O)(=O)N1 | false | CCC(C)C1CC(C)(C)C(C)C1C | O=S1(=O)CC=CN1 | 203.263 | 50.3665 | 0.742 | 3 | 1 | 26 | 55.4 |
CCC1(C)CN1NC(=S)N(O)C=C | C=CN(O)C(=S)NN1CC1(C)CC | false | CCC(C)C(C)CC1CC1(C)CC | C1CN1 | 201.295 | 54.9582 | 1.0949 | 3 | 2 | 28 | 38.51 |
CC12CC(CO1)C(O2)S(=O)(=O)C#N | CC12CC(CO1)C(S(=O)(=O)C#N)O2 | false | CCC(C)(C)C1CC2(C)CCC1C2 | C1OC2CC1CO2 | 203.219 | 41.8698 | -0.00872 | 5 | 0 | 22 | 76.39 |
CC1(C)C2CN(N)C(=S)N(N)C12C | CC1(C)C2CN(N)C(=S)N(N)C21C | false | CC1CC2C(C)(C)C2(C)C(C)C1C | S=C1NCC2CC2N1 | 200.311 | 55.1938 | 0.051 | 3 | 2 | 29 | 58.52 |
CCC=C1COC2C1COS2(=O)=O | CCC=C1COC2C1COS2(=O)=O | true | CCCC1CCC2C1CCC2(C)C | C=C1COC2C1COS2(=O)=O | 204.247 | 46.4758 | 0.6553 | 4 | 0 | 25 | 52.6 |
CC1(CN(C=N)C(=S)NN=C1)C#C | C#CC1(C)C=NNC(=S)N(C=N)C1 | false | CCC1CC(C)(CC)CCCC1C | S=C1NCCC=NN1 | 194.263 | 56.6554 | 0.40887 | 3 | 2 | 23 | 51.48 |
OC1=C2N(CC(C#C)C2=NS1)C=O | C#CC1CN(C=O)c2c1nsc2O | false | CCC1CC(CC)C2C(C)CCC12 | c1snc2c1NCC2 | 194.215 | 48.7628 | 0.5419 | 4 | 1 | 19 | 53.43 |
CC1COC(C)(C1)C1=NSNC1=O | CC1COC(C)(c2ns[nH]c2=O)C1 | false | CC1CCC(C)(C2CCCC2C)C1 | O=c1[nH]snc1C1CCCO1 | 200.263 | 49.8197 | 1.103 | 4 | 1 | 25 | 54.98 |
CCC(O)C1CC1NC(=S)NC=O | CCC(O)C1CC1NC(=S)NC=O | true | CCCC(C)CC1CC1C(C)CC | C1CC1 | 202.279 | 53.1262 | -0.2337 | 3 | 3 | 27 | 61.36 |
CC(CO)(NCC=O)C1=NN=CS1 | CC(CO)(NCC=O)c1nncs1 | false | CCCCC(C)(CC)C1CCCC1 | c1nncs1 | 201.251 | 48.4135 | -0.4659 | 6 | 2 | 24 | 75.11 |
OC1CC2N(C1)C1=C(SN=C21)C#C | C#Cc1snc2c1N1CC(O)CC21 | false | CCC1CCC2C3CC(C)CC3C12 | c1snc2c1N1CCCC21 | 192.243 | 50.7598 | 0.7501 | 4 | 1 | 21 | 36.36 |
NC1CN(C2=CC(=C)OC2)S1(=O)=O | C=C1C=C(N2CC(N)S2(=O)=O)CO1 | false | CC1CCC(C2CC(C)C2(C)C)C1 | C=C1C=C(N2CCS2(=O)=O)CO1 | 202.235 | 46.7762 | -0.6556 | 4 | 1 | 23 | 72.63 |
OC1=C2CC3COC=C3N2C(=N)S1 | N=c1sc(O)c2n1C1=COCC1C2 | false | CC1CC(C)C2C1CC1CCCC12 | N=c1scc2n1C1=COCC1C2 | 196.231 | 47.2475 | 0.73557 | 5 | 2 | 21 | 58.24 |
CC1OC1C(C#N)C1=CSN=C1N | CC1OC1C(C#N)c1csnc1N | false | CCC(C1CCCC1C)C1CC1C | c1nscc1CC1CO1 | 195.247 | 49.2154 | 1.11978 | 5 | 1 | 22 | 75.23 |
CCN=C(N(C)N)C1=CNSC1=O | CCN=C(c1c[nH]sc1=O)N(C)N | false | CCCC(C(C)C)C1CCCC1C | O=c1cc[nH]s1 | 200.267 | 53.9681 | 0.0084 | 4 | 2 | 25 | 74.48 |
CN1CC2(COC2)C=CCNC1=S | CN1CC2(C=CCNC1=S)COC2 | false | CC1CCCCC2(CCC2)CC1C | S=C1NCC=CC2(CN1)COC2 | 198.291 | 55.6227 | 0.3791 | 2 | 1 | 27 | 24.5 |
CC1=NSC(=C1N)C1=COCCC1 | Cc1nsc(C2=COCCC2)c1N | false | CC1CCC(C2CCCCC2)C1C | C1=C(c2ccns2)CCCO1 | 196.275 | 54.4264 | 2.18502 | 4 | 1 | 25 | 48.14 |
CC1CC#CCC2=NC(=CS2)C1O | CC1CC#CCc2nc(cs2)C1O | false | CC1CCCCC2CCC(C2)C1C | C1#CCc2nc(cs2)CCC1 | 193.271 | 52.3348 | 1.7622 | 3 | 1 | 24 | 33.12 |
CC(=C)C(=O)C1CC=CS(=O)(=O)O1 | C=C(C)C(=O)C1CC=CS(=O)(=O)O1 | false | CC(C)C(C)C1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 202.231 | 47.3708 | 0.764 | 4 | 0 | 23 | 60.44 |
CC(C#N)=C(N)C=CC1=NN=CS1 | CC(C#N)=C(N)C=Cc1nncs1 | false | CCC(C)C(C)CCC1CCCC1 | c1nncs1 | 192.247 | 51.4434 | 1.30758 | 5 | 1 | 21 | 75.59 |
CC(=O)C1=NC(CNCC=O)=CS1 | CC(=O)c1nc(CNCC=O)cs1 | false | CCCCCC1CCC(C(C)C)C1 | c1cscn1 | 198.247 | 49.8892 | 0.6342 | 5 | 1 | 23 | 59.06 |
O=C(NCC#N)S(=O)(=O)C1CCN1 | N#CCNC(=O)S(=O)(=O)C1CCN1 | false | CCCCC(C)C(C)(C)C1CCC1 | C1CNC1 | 203.223 | 44.3392 | -1.04622 | 5 | 2 | 22 | 99.06 |
CC1=C2C(CC3=NSC=C23)C(N)C1 | CC1=C2c3csnc3CC2C(N)C1 | false | CC1CC(C)C2C1CC1CCCC12 | C1=C2c3csnc3CC2CC1 | 192.287 | 54.4944 | 1.8199 | 3 | 1 | 25 | 38.91 |
C=C1C=C(OCC2=C1SC=C2)C#N | C=C1C=C(C#N)OCc2ccsc21 | false | CCC1CCC2CCCC2C(C)C1 | C=C1C=COCc2ccsc21 | 189.239 | 51.838 | 2.69898 | 3 | 0 | 20 | 33.02 |
CCC1CNC(=S)N(C=O)C=C1C | CCC1CNC(=S)N(C=O)C=C1C | true | CCC1CCC(C)C(CC)CC1C | S=C1NC=CCCN1 | 198.291 | 56.0417 | 1.2629 | 2 | 1 | 27 | 32.34 |
NS(=O)(=O)C12CC(C1C#N)C(=N)N2 | N#CC1C2CC1(S(N)(=O)=O)NC2=N | false | CCC1C2CC1(C(C)(C)C)CC2C | N=C1NC2CC1C2 | 200.223 | 43.9106 | -1.28865 | 4 | 3 | 21 | 119.83 |
OCCC1CS(=O)(=O)CC2(O)CC12 | O=S1(=O)CC(CCO)C2CC2(O)C1 | false | CCCC1CC(C)(C)CC2(C)CC12 | O=S1(=O)CCC2CC2C1 | 206.263 | 46.9034 | -0.8356 | 4 | 2 | 27 | 74.6 |
OCCN1C(=C)C(=C)CCNC1=S | C=C1CCNC(=S)N(CCO)C1=C | false | CCCC1C(C)CCCC(C)C1C | C=C1CCNC(=S)NC1=C | 198.291 | 57.2895 | 0.6288 | 2 | 2 | 27 | 35.5 |
CNC(=S)NC1=COCC(C)OC1 | CNC(=S)NC1=COCC(C)OC1 | true | CCC(C)CC1CCCC(C)CC1 | C1=COCCOC1 | 202.279 | 54.2424 | 0.357 | 3 | 2 | 27 | 42.52 |
CNC1C(C)S(=O)(=O)N2C(C)C12C | CNC1C(C)S(=O)(=O)N2C(C)C12C | true | CCC1C(C)C(C)(C)C2C(C)C12C | O=S1(=O)CCC2CN21 | 204.295 | 50.9355 | -0.2309 | 3 | 1 | 29 | 49.18 |
CCC1=NC(CN2CCN=C2)=CS1 | CCc1nc(CN2C=NCC2)cs1 | false | CCC1CCC(CC2CCCC2)C1 | C1=NCCN1Cc1cscn1 | 195.291 | 55.261 | 1.5494 | 4 | 0 | 26 | 28.49 |
CC1C=C2C(C=NN2C(N)=S)C1C | CC1C=C2C(C=NN2C(N)=S)C1C | true | CC(C)C1CCC2C(C)C(C)CC12 | C1=NNC2=CCCC12 | 195.291 | 57.0174 | 1.3173 | 2 | 1 | 26 | 41.62 |
CC1=CC(O)(CCCC1)S(O)(=O)=O | CC1=CC(O)(S(=O)(=O)O)CCCC1 | false | CC1CCCCC(C)(C(C)(C)C)C1 | C1=CCCCCC1 | 206.263 | 48.7234 | 1.0831 | 3 | 2 | 27 | 74.6 |
OC1=C2OCC(=C)CNN=C(O1)S2 | C=C1CNN=C2OC(O)=C(OC1)S2 | false | CC1CCCC2CC(C)C(CC1)C2 | C=C1CNN=C2OC=C(OC1)S2 | 200.219 | 48.8605 | 0.8814 | 6 | 2 | 21 | 63.08 |
CC1=C(C=O)C(=NS1)C1CNN=C1 | Cc1snc(C2C=NNC2)c1C=O | false | CCC1C(C)CCC1C1CCCC1 | C1=NNCC1c1ccsn1 | 195.247 | 51.4742 | 0.93662 | 5 | 1 | 22 | 54.35 |
CC(=N)N1OCCOS(=O)(=O)C1=N | CC(=N)N1OCCOS(=O)(=O)C1=N | true | CC(C)C1CCCCC(C)(C)C1C | N=C1NOCCOS1(=O)=O | 207.211 | 43.7902 | -0.48806 | 6 | 2 | 22 | 103.54 |
CC1=C(C(=O)C#N)C2=C(CCC2)S1 | Cc1sc2c(c1C(=O)C#N)CCC2 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2c(s1)CCC2 | 191.255 | 51.0245 | 2.2515 | 3 | 0 | 22 | 40.86 |
COC(C=O)S(=O)(=O)C(O)CC=C | C=CCC(O)S(=O)(=O)C(C=O)OC | false | CCCC(C)C(C)(C)C(CC)CC | 208.235 | 46.6016 | -0.5329 | 5 | 1 | 25 | 80.67 | |
CC1(CNS(=O)(=O)NO)CC(O)C1 | CC1(CNS(=O)(=O)NO)CC(O)C1 | true | CCC(C)(C)CCC1(C)CC(C)C1 | C1CCC1 | 210.255 | 45.1925 | -1.0394 | 4 | 4 | 27 | 98.66 |
CC=CC1(C)NC(=S)NN=C1C=O | CC=CC1(C)NC(=S)NN=C1C=O | true | CCCC1(C)CC(C)CCC1CC | S=C1NCC=NN1 | 197.263 | 55.5874 | 0.3538 | 3 | 2 | 24 | 53.49 |
CC1=NC=C(C=C1N)S(=O)(=O)NO | Cc1ncc(S(=O)(=O)NO)cc1N | false | CCC(C)(C)C1CCC(C)C(C)C1 | c1ccncc1 | 203.223 | 45.4944 | -0.36028 | 5 | 3 | 22 | 105.31 |
COC1C(C(C)CS1(=O)=O)C(N)=N | COC1C(C(=N)N)C(C)CS1(=O)=O | false | CCC1C(C(C)C)C(C)CC1(C)C | O=S1(=O)CCCC1 | 206.267 | 49.1519 | -0.42443 | 4 | 2 | 27 | 93.24 |
O=S1(=O)OC2CNN=C2NC11CC1 | O=S1(=O)OC2CNN=C2NC12CC2 | false | CC1(C)CC2CCCC2CC12CC2 | O=S1(=O)OC2CNN=C2NC12CC2 | 203.223 | 44.3312 | -1.2886 | 6 | 2 | 22 | 79.79 |
NC(=S)NC12CON=C1CCC=C2 | NC(=S)NC12C=CCCC1=NOC2 | false | CC(C)CC12CCCCC1CCC2 | C1=CC2CON=C2CC1 | 197.263 | 54.4131 | 0.2946 | 3 | 2 | 24 | 59.64 |
NC(=O)C1=CC=CC(CCO)=C1Cl | NC(=O)c1cccc(CCO)c1Cl | false | CCCC1CCCC(C(C)C)C1C | c1ccccc1 | 199.637 | 50.7597 | 0.9737 | 2 | 2 | 23 | 63.32 |
CC(C1(CN1)C1CC1C)S(C)(=O)=O | CC1CC1C1(C(C)S(C)(=O)=O)CN1 | false | CC1CC1C1(C(C)C(C)(C)C)CC1 | C1CC1C1CN1 | 203.307 | 52.3105 | 0.4175 | 3 | 1 | 30 | 56.08 |
CS(=O)(=O)C1=NN2C(CC2=O)C1O | CS(=O)(=O)C1=NN2C(=O)CC2C1O | false | CC1CC2C(C)C(C(C)(C)C)CC12 | O=C1CC2CC=NN12 | 204.207 | 43.5366 | -1.6801 | 5 | 1 | 21 | 87.04 |
S=C1NC=NCC2C3OC3C=C2N1 | S=C1NC=NCC2C(=CC3OC32)N1 | false | CC1CCCCC2C(C1)CC1CC12 | S=C1NC=NCC2C(=CC3OC32)N1 | 195.247 | 52.4624 | -0.2265 | 3 | 2 | 22 | 48.95 |
ON=CN(C(=O)C=C)C1=NSC=C1 | C=CC(=O)N(C=NO)c1ccsn1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 197.219 | 50.0755 | 1.0796 | 5 | 1 | 20 | 65.79 |
OS(=O)(=O)C1=NC=C(CNN1)C=C | C=CC1=CN=C(S(=O)(=O)O)NNC1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=CN=CNNC1 | 203.223 | 48.402 | -0.5921 | 5 | 3 | 22 | 90.79 |
C=NOCC12CS(=O)(=O)C(=C)C1O2 | C=NOCC12CS(=O)(=O)C(=C)C1O2 | true | CCCCC12CC1C(C)C(C)(C)C2 | C=C1C2OC2CS1(=O)=O | 203.219 | 46.0318 | -0.3017 | 5 | 0 | 22 | 68.26 |
CC1CCC(=O)CC2=C(N)SC=C12 | CC1CCC(=O)Cc2c1csc2N | false | CC1CCC(C)C2CCC(C)C2C1 | O=C1CCCc2cscc2C1 | 195.287 | 55.0914 | 2.3392 | 3 | 1 | 26 | 43.09 |
CC(N=CNC(N)=S)C1(CN)CC1 | CC(N=CNC(N)=S)C1(CN)CC1 | true | CCC1(C(C)CCCC(C)C)CC1 | C1CC1 | 200.311 | 58.5965 | -0.0247 | 3 | 3 | 29 | 76.43 |
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