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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC2=CSC(C(=N)NN)=C12 | CN1CCc2csc(C(=N)NN)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1scc2c1CCN2 | 196.279 | 55.4448 | 0.52907 | 4 | 3 | 25 | 65.14 |
O=S1(=O)C2N=C3NN=CC13N1CC21 | O=S1(=O)C2N=C3NN=CC31N1CC21 | false | CC1(C)C2CC3CCCC31C1CC21 | O=S1(=O)C2N=C3NN=CC31N1CC21 | 198.207 | 44.9955 | -1.8775 | 6 | 1 | 19 | 73.9 |
CC(C)N1C=NC(C)C(C)S1(=O)=O | CC1N=CN(C(C)C)S(=O)(=O)C1C | false | CC(C)C1CCC(C)C(C)C1(C)C | O=S1(=O)CCN=CN1 | 204.295 | 53.3108 | 0.8455 | 3 | 0 | 29 | 49.74 |
CN1N=C(N=C1S(=O)(=O)CO)C#N | Cn1nc(C#N)nc1S(=O)(=O)CO | false | CCC1CC(C)C(C(C)(C)CC)C1 | c1nc[nH]n1 | 202.195 | 39.9896 | -1.58972 | 7 | 1 | 19 | 108.87 |
CC1CC2C(O)C2N2C=C(Cl)C=C12 | CC1CC2C(O)C2n2cc(Cl)cc21 | false | CC1CC2C(C)CC3C(C)C3C2C1 | c1cc2n(c1)C1CC1CC2 | 197.665 | 51.0078 | 2.1805 | 2 | 1 | 25 | 25.16 |
COC1CN=C2N=NSN2C2CC12 | COC1CN=C2N=NSN2C2CC12 | true | CCC1CCC2CCCC2C2CC12 | C1CC2CC2N2SN=NC2=N1 | 198.251 | 49.28 | 1.0905 | 6 | 0 | 23 | 49.55 |
CN1CC=CNS(=O)(=O)C2C(N)C12 | CN1CC=CNS(=O)(=O)C2C(N)C21 | false | CC1CCCCC(C)(C)C2C(C)C12 | O=S1(=O)NC=CCNC2CC21 | 203.267 | 49.3769 | -1.557 | 4 | 2 | 26 | 75.43 |
C=C1CS(=O)(=O)C(=C)C(=O)OC1=C | C=C1CS(=O)(=O)C(=C)C(=O)OC1=C | true | CC1CC(C)C(C)C(C)(C)CC1C | C=C1CS(=O)(=O)C(=C)C(=O)OC1=C | 200.215 | 47.2988 | 0.5416 | 4 | 0 | 21 | 60.44 |
CN1N=CC2=C1C=CCS(=O)(=O)O2 | Cn1ncc2c1C=CCS(=O)(=O)O2 | false | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)CC=Cc2[nH]ncc2O1 | 200.219 | 46.6568 | 0.1555 | 5 | 0 | 21 | 61.19 |
CCC(=NOC)S(=O)(=O)C(C)C#N | CCC(=NOC)S(=O)(=O)C(C)C#N | true | CCCC(CC)C(C)(C)C(C)CC | 204.251 | 48.7298 | 0.68318 | 5 | 0 | 25 | 79.52 |
|
CC1C2=C(C(=N)SN2)C1(C=O)C#C | C#CC1(C=O)c2c([nH]sc2=N)C1C | false | CCC1(CC)C(C)C2CCC(C)C21 | N=c1s[nH]c2c1CC2 | 192.243 | 49.5144 | 0.74267 | 3 | 2 | 21 | 56.71 |
CCN1CC2=CCCCC2S1(=O)=O | CCN1CC2=CCCCC2S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)NCC2=CCCCC21 | 201.291 | 51.8888 | 1.1306 | 2 | 0 | 28 | 37.38 |
CNC1(C)CNC(=S)NC=C(C)C1 | CNC1(C)CNC(=S)NC=C(C)C1 | true | CCC1(C)CCC(C)CCC(C)C1 | S=C1NC=CCCCN1 | 199.323 | 59.5751 | 0.7361 | 2 | 3 | 30 | 36.09 |
CC1CC=CC=CC2=C1C(Cl)=CS2 | CC1CC=CC=Cc2scc(Cl)c21 | false | CC1CCCCCC2CCC(C)C12 | C1=CCCc2ccsc2C=C1 | 210.729 | 60.535 | 4.4781 | 1 | 0 | 24 | 0 |
CCC(N)C(N)C(N)S(=O)(=O)NC | CCC(N)C(N)C(N)S(=O)(=O)NC | true | CCC(C)C(C)C(C)C(C)(C)CC | 210.303 | 52.1967 | -2.115 | 5 | 4 | 31 | 124.23 |
|
CC12CC1(OCC2CO)S(C)(=O)=O | CC12CC1(S(C)(=O)=O)OCC2CO | false | CCC1CCC2(C(C)(C)C)CC12C | C1CC2CC2O1 | 206.263 | 46.8266 | -0.224 | 4 | 1 | 27 | 63.6 |
CC1=C(Cl)C(=CS1)N1C=NCC1=N | Cc1scc(N2C=NCC2=N)c1Cl | false | CC1CCC(C2CCCC2C)C1C | N=C1CN=CN1c1ccsc1 | 213.693 | 57.6307 | 2.53549 | 3 | 1 | 21 | 39.45 |
CC1CCN1N(C)S(=O)(=O)C(N)=N | CC1CCN1N(C)S(=O)(=O)C(=N)N | false | CC1CCC1C(C)C(C)(C)C(C)C | C1CNC1 | 206.271 | 49.3819 | -0.84933 | 4 | 2 | 27 | 90.49 |
CC(N)C1C2CC2ONC(=S)N1O | CC(N)C1C2CC2ONC(=S)N1O | true | CC(C)C1C(C)C(C)CCC2CC21 | S=C1NCC2CC2ON1 | 203.267 | 49.7766 | -0.3984 | 4 | 3 | 26 | 70.75 |
CCN(N)C(=O)C1CC2=NSC=C12 | CCN(N)C(=O)C1Cc2nscc21 | false | CCC(C)C(C)C1CC2CCCC21 | c1snc2c1CC2 | 197.263 | 50.1334 | 0.505 | 4 | 1 | 24 | 59.22 |
CC=C(CN)C#CC1=COC=C1Cl | CC=C(C#Cc1cocc1Cl)CN | false | CCC(CC)CCC1CCCC1C | c1ccoc1 | 195.649 | 53.4074 | 2.1895 | 2 | 1 | 23 | 39.16 |
OC1=C2C3CC3C3(CCO3)C2=NS1 | Oc1snc2c1C1CC1C21CCO1 | false | CC1CCC2C1C1CC1C21CCC1 | c1snc2c1C1CC1C21CCO1 | 195.243 | 46.8738 | 1.5814 | 4 | 1 | 22 | 42.35 |
CC1=CC=C2C(=C)OC=NC2=C1Cl | C=C1OC=Nc2c1ccc(C)c2Cl | false | CC1CCC2C(C)CCCC2C1C | C=C1OC=Nc2ccccc21 | 193.633 | 54.46 | 3.30912 | 2 | 0 | 21 | 21.59 |
C=CC1CC(C2OC12)C1=CSC=N1 | C=CC1CC(c2cscn2)C2OC12 | false | CCC1CC(C2CCCC2)C2CC12 | c1nc(C2CCC3OC32)cs1 | 193.271 | 51.82 | 2.2 | 3 | 0 | 24 | 25.42 |
OCCN1C(=O)C(NNC1=S)C#C | C#CC1NNC(=S)N(CCO)C1=O | false | CCCC1C(C)CCC(CC)C1C | O=C1CNNC(=S)N1 | 199.235 | 50.2892 | -1.7982 | 4 | 3 | 22 | 64.6 |
NC1=CC(OCC2=NC=CS2)=NO1 | Nc1cc(OCc2nccs2)no1 | false | CC1CCC(CCC2CCCC2)C1 | c1csc(COc2ccon2)n1 | 197.219 | 47.3614 | 1.2923 | 6 | 1 | 20 | 74.17 |
OC1=CC(Cl)=CC=C1C(=C)NC=O | C=C(NC=O)c1ccc(Cl)cc1O | false | CCCC(C)C1CCC(C)CC1C | c1ccccc1 | 197.621 | 51.3505 | 1.7623 | 2 | 2 | 21 | 49.33 |
OC1CC1(C=O)C1=CSN(O)C1=N | N=c1c(C2(C=O)CC2O)csn1O | false | CCC1(C2CCC(C)C2C)CC1C | N=c1[nH]scc1C1CC1 | 200.219 | 43.714 | -0.53233 | 6 | 3 | 21 | 86.31 |
OC1CNC(=N)C2(CNC(=S)N2)C1 | N=C1NCC(O)CC12CNC(=S)N2 | false | CC1CCC(C)C2(CCC(C)C2)C1 | N=C1NCCCC12CNC(=S)N2 | 200.267 | 52.8206 | -1.46563 | 3 | 5 | 25 | 80.17 |
ON=CN1OC2=C(OC=C2Cl)C1=C | C=C1c2occ(Cl)c2ON1C=NO | false | CCCC1CC2C(C)CCC2C1C | C=C1NOc2ccoc21 | 200.581 | 45.4975 | 1.9306 | 4 | 1 | 18 | 58.2 |
OC(C=O)(C(=O)C#C)C1=CSC=N1 | C#CC(=O)C(O)(C=O)c1cscn1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1cscn1 | 195.199 | 45.9148 | -0.2681 | 5 | 1 | 18 | 67.26 |
CC1=NSC2=C1OC(CC2)C=NN | Cc1nsc2c1OC(C=NN)CC2 | false | CCCC1CCC2CCC(C)C2C1 | c1nsc2c1OCCC2 | 197.263 | 52.2674 | 1.08962 | 5 | 1 | 24 | 60.5 |
CC12CC(N1)C1=C2N2SC=CC2=C1 | CC12CC(N1)c1cc3ccsn3c12 | false | CC12CC(C1)C1CC3CCCC3C12 | c1cc2cc3c(n2s1)C1CC3N1 | 190.271 | 53.1197 | 2.264 | 3 | 1 | 23 | 16.44 |
NCC1=C2OC3=CNC=C3C2=NS1 | NCc1snc2c1oc1c[nH]cc12 | false | CCC1CCC2C3CCCC3CC12 | c1[nH]cc2c1oc1csnc12 | 193.231 | 51.6341 | 1.8293 | 4 | 2 | 20 | 67.84 |
CC(=C)C1=CC(CCC#N)=C(N)S1 | C=C(C)c1cc(CCC#N)c(N)s1 | false | CCCCC1CC(C(C)C)CC1C | c1ccsc1 | 192.287 | 57.3734 | 2.81958 | 3 | 1 | 25 | 49.81 |
CCC(=C)CC1=CSN(C)C1=NO | C=C(CC)Cc1csn(C)c1=NO | false | CCC(C)CC1CCC(C)C1CC | N=c1ccs[nH]1 | 198.291 | 53.7745 | 1.8852 | 4 | 1 | 27 | 37.52 |
CCC(C)N1N=CC=CNS1(=O)=O | CCC(C)N1N=CC=CNS1(=O)=O | true | CCC(C)C1CCCCCC1(C)C | O=S1(=O)NC=CC=NN1 | 203.267 | 51.2795 | 0.4344 | 3 | 1 | 26 | 61.77 |
NC1(CC1)C#CC1=NCS(=O)(=O)N1 | NC1(C#CC2=NCS(=O)(=O)N2)CC1 | false | CC1(C)CCC(CCC2(C)CC2)C1 | O=S1(=O)CN=C(C#CC2CC2)N1 | 199.235 | 48.2859 | -1.2299 | 4 | 2 | 22 | 84.55 |
C1CC(CCC=C1)OC1=NN=NS1 | C1=CCCC(Oc2nnns2)CC1 | false | C1CCCC(CC2CCCC2)CC1 | C1=CCCC(Oc2nnns2)CC1 | 197.263 | 49.728 | 1.8107 | 5 | 0 | 24 | 47.9 |
CN1C=C2C3=CSN=C3C=C2C1=O | CN1C=C2C(=Cc3nscc32)C1=O | false | CC1CC2C3CCCC3CC2C1C | O=C1NC=C2C1=Cc1nscc12 | 190.227 | 50.838 | 1.353 | 3 | 0 | 19 | 33.2 |
CC(O)COC1=CC(CN)=C(O)S1 | CC(O)COc1cc(CN)c(O)s1 | false | CCC1CC(CCC(C)C)CC1C | c1ccsc1 | 203.263 | 51.051 | 0.672 | 5 | 3 | 26 | 75.71 |
NCC1=C(C=CC2CC2)C(O)=CS1 | NCc1scc(O)c1C=CC1CC1 | false | CCC1CCC(C)C1CCC1CC1 | C(=CC1CC1)c1ccsc1 | 195.287 | 55.6332 | 2.3356 | 3 | 2 | 26 | 46.25 |
CC1(C)C2OCC2NC2=CSN=C12 | CC1(C)c2nscc2NC2COC21 | false | CC1(C)C2CCCC2CC2CCC21 | c1snc2c1NC1COC1C2 | 196.275 | 52.2907 | 1.6136 | 4 | 1 | 25 | 34.15 |
CC(C=C)(C1=CNC=C1)S(N)(=O)=O | C=CC(C)(c1cc[nH]c1)S(N)(=O)=O | false | CCC(C)(C1CCCC1)C(C)(C)C | c1cc[nH]c1 | 200.263 | 51.4489 | 0.7044 | 2 | 2 | 25 | 75.95 |
CC1(N=CNN2C1CNC2=S)C#N | CC1(C#N)N=CNN2C(=S)NCC21 | false | CCC1(C)CCCC2C(C)CCC21 | S=C1NCC2CN=CNN12 | 195.251 | 51.8734 | -0.62612 | 4 | 2 | 22 | 63.45 |
C=CCC(=N)NC=C1CNC(=S)N1 | C=CCC(=N)NC=C1CNC(=S)N1 | true | CCCC(C)CCC1CCC(C)C1 | C=C1CNC(=S)N1 | 196.279 | 57.4958 | 0.44847 | 2 | 4 | 25 | 59.94 |
CCC1OC(OC=C1)C1=NC=NS1 | CCC1C=COC(c2ncns2)O1 | false | CCC1CCCC(C2CCCC2)C1 | C1=COC(c2ncns2)OC1 | 198.247 | 48.039 | 1.8758 | 5 | 0 | 23 | 44.24 |
CCCN=C1C=C(SN1C=N)C#N | CCCN=c1cc(C#N)sn1C=N | false | CCCCC1CC(CC)CC1CC | N=c1ccs[nH]1 | 194.263 | 51.9267 | 1.18715 | 5 | 1 | 23 | 64.93 |
CNCC=CC1=C(O)SC(N)=C1Cl | CNCC=Cc1c(O)sc(N)c1Cl | false | CCCCCC1C(C)CC(C)C1C | c1ccsc1 | 218.709 | 58.3669 | 1.9219 | 4 | 3 | 24 | 58.28 |
CC1CNS(=O)(=O)NC(=N)C1C#N | CC1CNS(=O)(=O)NC(=N)C1C#N | true | CCC1C(C)CCC(C)(C)CC1C | N=C1CCCNS(=O)(=O)N1 | 202.239 | 46.0519 | -0.82285 | 4 | 3 | 23 | 105.84 |
CC1NCC11CCOCS(=O)(=O)N1 | CC1NCC12CCOCS(=O)(=O)N2 | false | CC1CCC12CCCCC(C)(C)C2 | O=S1(=O)COCCC2(CNC2)N1 | 206.267 | 47.6872 | -0.9859 | 4 | 2 | 27 | 67.43 |
NS(=O)(=O)N1CC(=O)C2(CCN2)C1 | NS(=O)(=O)N1CC(=O)C2(CCN2)C1 | true | CC1CC(C(C)(C)C)CC12CCC2 | O=C1CNCC12CCN2 | 205.239 | 45.0379 | -2.1933 | 4 | 2 | 24 | 92.5 |
OC1CC23CC2(CNCC3)S1(=O)=O | O=S1(=O)C(O)CC23CCNCC21C3 | false | CC1CC23CCCCC2(C3)C1(C)C | O=S1(=O)CCC23CCNCC21C3 | 203.263 | 46.8113 | -0.7545 | 4 | 2 | 26 | 66.4 |
CC=C(CC1=CSN=N1)C1CCO1 | CC=C(Cc1csnn1)C1CCO1 | false | CCC(CC1CCCC1)C1CCC1 | C=C(Cc1csnn1)C1CCO1 | 196.275 | 51.727 | 1.8158 | 4 | 0 | 25 | 35.01 |
CN1C(CC(N)=N)=CSC1=NC=O | Cn1c(CC(=N)N)csc1=NC=O | false | CCCC1CCC(CC(C)C)C1C | N=c1[nH]ccs1 | 198.251 | 50.5351 | -0.37783 | 4 | 2 | 23 | 84.23 |
CC1=CC=C(NC(=O)C(=O)NO)S1 | Cc1ccc(NC(=O)C(=O)NO)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1ccsc1 | 200.219 | 47.6149 | 0.50042 | 4 | 3 | 21 | 78.43 |
NCCN1SC=C(NC2CC2)C1=O | NCCn1scc(NC2CC2)c1=O | false | CCCC1CCC(CC2CC2)C1C | O=c1[nH]scc1NC1CC1 | 199.279 | 54.2781 | 0.4428 | 5 | 2 | 26 | 60.05 |
CS(=O)(=O)OC(=C)C1=C(O)C=CN1 | C=C(OS(C)(=O)=O)c1[nH]ccc1O | false | CC1CCCC1C(C)CC(C)(C)C | c1cc[nH]c1 | 203.219 | 47.4203 | 0.6672 | 4 | 2 | 22 | 79.39 |
C=CCC1=C2CCC2=C(S1)N1CC1 | C=CCc1sc(N2CC2)c2c1CC2 | false | CCCC1CC(C2CC2)C2CCC12 | c1sc(N2CC2)c2c1CC2 | 191.299 | 57.841 | 2.3952 | 2 | 0 | 26 | 3.01 |
CN1CC(=CC=O)N2SC=NC2=N1 | CN1CC(=CC=O)N2SC=NC2=N1 | true | CCCC1CC(C)CC2CCCC12 | C=C1CNN=C2N=CSN12 | 196.235 | 52.134 | 0.2777 | 6 | 0 | 21 | 48.27 |
CC(=O)C1ON=CC1C1=CN=NS1 | CC(=O)C1ON=CC1c1cnns1 | false | CC(C)C1CCCC1C1CCCC1 | C1=NOCC1c1cnns1 | 197.219 | 46.696 | 0.5953 | 6 | 0 | 20 | 64.44 |
CC1(C)ON=CS(=O)(=O)C(O1)C=C | C=CC1OC(C)(C)ON=CS1(=O)=O | false | CCC1CC(C)(C)CCCC1(C)C | O=S1(=O)C=NOCOC1 | 205.235 | 47.6458 | 0.6395 | 5 | 0 | 24 | 64.96 |
COCC#CC1=C(Cl)C(CO)=NO1 | COCC#Cc1onc(CO)c1Cl | false | CCCCCC1CCC(CC)C1C | c1cnoc1 | 201.609 | 46.1898 | 0.8182 | 4 | 1 | 21 | 55.49 |
CC1=C(Cl)C(=O)N(C=C1)C(=O)C#N | Cc1ccn(C(=O)C#N)c(=O)c1Cl | false | CCC(C)C1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 196.593 | 46.6885 | 0.9739 | 4 | 0 | 18 | 62.86 |
CCC1OC2=NNCCN2S1(=O)=O | CCC1OC2=NNCCN2S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)COC2=NNCCN21 | 205.239 | 46.2275 | -0.7413 | 5 | 1 | 24 | 71 |
CS(=O)(=O)OC1=NC(=N)N=C1C#C | C#CC1=NC(=N)N=C1OS(C)(=O)=O | false | CCC1CC(C)CC1CC(C)(C)C | N=C1N=CC=N1 | 199.191 | 47.3585 | -0.61633 | 4 | 1 | 18 | 91.94 |
CC1CC2=C(OS(=O)(=O)CC2)C=C1 | CC1C=CC2=C(CCS(=O)(=O)O2)C1 | false | CC1CCC2CC(C)(C)CCC2C1 | O=S1(=O)CCC2=C(C=CCC2)O1 | 200.259 | 49.4358 | 1.5866 | 3 | 0 | 25 | 43.37 |
O=S(=O)(CNCCC#C)C#CC#N | C#CCCNCS(=O)(=O)C#CC#N | false | CCCCCCC(C)(C)CCCC | 196.231 | 48.6285 | -0.54392 | 4 | 1 | 21 | 69.96 |
|
CC(C=O)N(C)C1=CC(=O)N(O)S1 | CC(C=O)N(C)c1cc(=O)n(O)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | O=c1ccs[nH]1 | 202.235 | 49.6925 | 0.1707 | 6 | 1 | 23 | 62.54 |
CC=CN1C(=O)C(=NC)N(C)C1=S | CC=CN1C(=O)C(=NC)N(C)C1=S | true | CCCC1C(C)C(C)C(CC)C1C | N=C1NC(=S)NC1=O | 197.263 | 55.38 | 0.6072 | 3 | 0 | 24 | 35.91 |
NC1=C2C(NCC2=CS1)C(=C)C#N | C=C(C#N)C1NCc2csc(N)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1scc2c1CNC2 | 191.259 | 53.0651 | 1.55438 | 4 | 2 | 22 | 61.84 |
COC1C2C1C1=NSC(C)=C1C2=O | COC1C2C(=O)c3c(nsc3C)C12 | false | CCC1C2C(C)C3C(C)CCC3C12 | O=C1c2csnc2C2CC12 | 195.243 | 48.2095 | 1.37622 | 4 | 0 | 22 | 39.19 |
NC1CN=CNC2=C1C(CO)=CS2 | NC1CN=CNc2scc(CO)c21 | false | CCC1CCC2CCCCC(C)C12 | C1=NCCc2ccsc2N1 | 197.263 | 54.1519 | 0.694 | 5 | 3 | 24 | 70.64 |
O=S1(=O)OCCC1(NCC#C)C#N | C#CCNC1(C#N)CCOS1(=O)=O | false | CCCCC1(CC)CCCC1(C)C | O=S1(=O)CCCO1 | 200.219 | 44.6685 | -0.82082 | 5 | 1 | 21 | 79.19 |
CC(C)=NN1OC(=O)C2=CSC=C12 | CC(C)=Nn1oc(=O)c2cscc21 | false | CC(C)CC1CC(C)C2CCCC12 | O=c1o[nH]c2cscc12 | 196.231 | 52.532 | 1.8999 | 5 | 0 | 21 | 47.5 |
ON=C1OC=C(CC2=CSC=N2)O1 | ON=c1occ(Cc2cscn2)o1 | false | CCC1CCC(CC2CCCC2)C1 | N=c1occ(Cc2cscn2)o1 | 198.203 | 43.2435 | 1.2098 | 6 | 1 | 19 | 71.76 |
ON=C1C(=C)C(=CS1(=O)=O)C1CO1 | C=C1C(C2CO2)=CS(=O)(=O)C1=NO | false | CCC1C(C)C(C2CC2)CC1(C)C | C=C1C(=N)S(=O)(=O)C=C1C1CO1 | 201.203 | 45.1043 | 0.0414 | 5 | 1 | 20 | 79.26 |
CNS(=O)(=O)C1CN1C(C)C(N)=N | CNS(=O)(=O)C1CN1C(C)C(=N)N | false | CCC(C)(C)C1CC1C(C)C(C)C | C1CN1 | 206.271 | 49.8496 | -1.49823 | 4 | 3 | 27 | 99.05 |
CCN1OCC(=O)C=CNS1(=O)=O | CCN1OCC(=O)C=CNS1(=O)=O | true | CCC1CCC(C)CCCC1(C)C | O=C1C=CNS(=O)(=O)NOC1 | 206.223 | 44.5345 | -0.8293 | 4 | 1 | 23 | 75.71 |
ONC(=S)N(OC1COC1)C1CC1 | ONC(=S)N(OC1COC1)C1CC1 | true | CCC(C)C(CC1CCC1)C1CC1 | C1CC1NOC1COC1 | 204.251 | 48.0732 | 0.0449 | 4 | 2 | 25 | 53.96 |
CN1C=CC(Cl)=C1N(O)C(=O)C=C | C=CC(=O)N(O)c1c(Cl)ccn1C | false | CCC(C)C(C)C1C(C)CCC1C | c1cc[nH]c1 | 200.625 | 49.8925 | 1.5867 | 3 | 1 | 22 | 45.47 |
CC1(CC2=C(N1)C=C(CO)S2)C#N | CC1(C#N)Cc2sc(CO)cc2N1 | false | CCC1CC2CC(C)(CC)CC2C1 | c1cc2c(s1)CCN2 | 194.259 | 51.5865 | 1.49068 | 4 | 2 | 23 | 56.05 |
CC=NOC1CC1C1NCS1(=O)=O | CC=NOC1CC1C1NCS1(=O)=O | true | CCCCC1CC1C1CCC1(C)C | O=S1(=O)CNC1C1CC1 | 204.251 | 47.8565 | -0.3012 | 5 | 1 | 25 | 67.76 |
CCC(CC)C1=CN(NC)C(=N)S1 | CCC(CC)c1cn(NC)c(=N)s1 | false | CCC1CC(C(CC)CC)CC1C | N=c1[nH]ccs1 | 199.323 | 56.7714 | 2.10597 | 4 | 2 | 30 | 40.81 |
CN1CC(C#C)C2=CC=C(Cl)C=C12 | C#CC1CN(C)c2cc(Cl)ccc21 | false | CCC1CC(C)C2CC(C)CCC12 | c1ccc2c(c1)CCN2 | 191.661 | 56.296 | 2.5066 | 1 | 0 | 23 | 3.24 |
CC1C(C)(O)C1(N)CCS(N)(=O)=O | CC1C(C)(O)C1(N)CCS(N)(=O)=O | true | CC1C(C)(C)C1(C)CCC(C)(C)C | C1CC1 | 208.283 | 49.2974 | -1.2368 | 4 | 3 | 29 | 106.41 |
CCCCN1SC(=O)N=C1C=NO | CCCCn1sc(=O)nc1C=NO | false | CCCCC1CC(C)CC1CCC | O=c1nc[nH]s1 | 201.251 | 50.6625 | 0.913 | 6 | 1 | 24 | 67.48 |
C=CCC1CC=NN2C=CSC2=N1 | C=CCC1CC=NN2C=CSC2=N1 | true | CCCC1CCCC2CCCC2C1 | C1=CN2N=CCCN=C2S1 | 193.275 | 57.716 | 2.1966 | 4 | 0 | 24 | 27.96 |
OC1=CSC(C(=CC=C)C#C)=C1O | C#CC(=CC=C)c1scc(O)c1O | false | CCCC(CC)C1CCC(C)C1C | c1ccsc1 | 192.239 | 54.6556 | 2.3619 | 3 | 2 | 21 | 40.46 |
NN1SC(CN2CC2CO)=CC1=O | Nn1sc(CN2CC2CO)cc1=O | false | CCC1CC1CC1CC(C)C(C)C1 | O=c1cc(CN2CC2)s[nH]1 | 201.251 | 50.0132 | -1.1999 | 6 | 2 | 24 | 71.26 |
ON=CC(O)CCCC1=NC=NS1 | ON=CC(O)CCCc1ncns1 | false | CCCC(C)CCCC1CCCC1 | c1ncsn1 | 201.251 | 49.1323 | 0.6817 | 6 | 2 | 24 | 78.6 |
O=S1(=O)CC2C3NC11CC3NCC21 | O=S1(=O)CC2C3NC14CC3NCC24 | false | CC1(C)CC2C3CC14CC3CCC24 | O=S1(=O)CC2C3NC14CC3NCC24 | 200.263 | 46.8292 | -1.3092 | 4 | 2 | 25 | 58.2 |
CC(C)OS(=O)(=O)CN1CCC=N1 | CC(C)OS(=O)(=O)CN1CCC=N1 | true | CC(C)CC(C)(C)CC1CCCC1 | C1=NNCC1 | 206.267 | 49.8228 | 0.3902 | 5 | 0 | 27 | 58.97 |
CC(C)S(=O)(=O)ON=C1CCC=C1 | CC(C)S(=O)(=O)ON=C1C=CCC1 | false | CC(C)C(C)(C)CCC1CCCC1 | N=C1C=CCC1 | 203.263 | 50.9498 | 1.4472 | 4 | 0 | 26 | 55.73 |
CC(O)C1N2NS(=O)(=O)C(=C)C12C | C=C1C2(C)C(C(C)O)N2NS1(=O)=O | false | CC(C)C1C2CC(C)(C)C(C)C21C | C=C1C2CN2NS1(=O)=O | 204.251 | 46.9083 | -0.8282 | 4 | 2 | 25 | 69.41 |
CC1(CC(=O)CC2CC12)S(C)(=O)=O | CC1(S(C)(=O)=O)CC(=O)CC2CC21 | false | CC1CC2CC2C(C)(C(C)(C)C)C1 | O=C1CCC2CC2C1 | 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
CC1=C(C2CCC3NC23)C(=O)NS1 | Cc1s[nH]c(=O)c1C1CCC2NC21 | false | CC1CCC(C)C1C1CCC2CC21 | O=c1[nH]scc1C1CCC2NC21 | 196.275 | 52.3634 | 0.96262 | 3 | 2 | 25 | 54.8 |
CC1=CN2C(=N)SC=C2C(CO)C1 | CC1=Cn2c(csc2=N)C(CO)C1 | false | CCC1CC(C)CC2C(C)CCC12 | N=c1scc2n1C=CCC2 | 196.275 | 52.5545 | 1.36947 | 4 | 2 | 25 | 49.01 |
CC1=CCC2=NOCS(=O)(=O)CC12 | CC1=CCC2=NOCS(=O)(=O)CC12 | true | CC1CCC2CCCC(C)(C)CC12 | O=S1(=O)CON=C2CC=CC2C1 | 201.247 | 49.0378 | 0.7111 | 4 | 0 | 24 | 55.73 |
OCC1=C(C=CC=O)C(CO)=CS1 | O=CC=Cc1c(CO)csc1CO | false | CCCCC1C(CC)CCC1CC | c1ccsc1 | 198.243 | 51.2626 | 0.9448 | 4 | 2 | 23 | 57.53 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.