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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=O)SC2=C1C(=C)C(O2)=NO
|
C=C1C(=NO)Oc2sc(=O)n(C)c21
| false |
CCC1CC2CC(C)C(C)C2C1C
|
C=C1C(=N)Oc2sc(=O)[nH]c21
| 198.203 | 48.4435 | 0.6401 | 6 | 1 | 19 | 63.82 |
CC1(N)C(O)CS(=O)(=O)OC11CC1
|
CC1(N)C(O)CS(=O)(=O)OC12CC2
| false |
CC1CC(C)(C)CC2(CC2)C1(C)C
|
O=S1(=O)CCCC2(CC2)O1
| 207.251 | 45.436 | -1.0427 | 5 | 2 | 26 | 89.62 |
NC1CC2=C(SC=N2)C(OC=O)=C1
|
NC1C=C(OC=O)c2scnc2C1
| false |
CCCC1CC(C)CC2CCCC12
|
C1=Cc2scnc2CC1
| 196.231 | 48.9194 | 0.5404 | 5 | 1 | 21 | 65.21 |
OC1C2CN3SN=C(C#C)C3=NC12
|
C#CC1=NSN2CC3C(O)C3N=C12
| false |
CCC1CCC2CC3C(C)C3CC12
|
C1=NSN2CC3CC3N=C12
| 193.231 | 51.2848 | -0.2892 | 5 | 1 | 20 | 48.19 |
CCC1(C)CC(O)CCS(=O)(=O)C1
|
CCC1(C)CC(O)CCS(=O)(=O)C1
| true |
CCC1(C)CC(C)CCC(C)(C)C1
|
O=S1(=O)CCCCCC1
| 206.307 | 52.2926 | 0.9722 | 3 | 1 | 31 | 54.37 |
ON=CC(=C)C12CC1S(=O)(=O)CC2
|
C=C(C=NO)C12CCS(=O)(=O)C1C2
| false |
CCCC(C)C12CCC(C)(C)C1C2
|
O=S1(=O)CCC2CC21
| 201.247 | 48.6603 | 0.5798 | 4 | 1 | 24 | 66.73 |
CCC(OS(=O)(=O)NCCN)C=C
|
C=CC(CC)OS(=O)(=O)NCCN
| false |
CCCCC(C)(C)CC(CC)CC
| 208.283 | 51.3379 | -0.2393 | 4 | 2 | 29 | 81.42 |
|
O=S1(=O)OC=CC2CCC1(O2)C#N
|
N#CC12CCC(C=COS1(=O)=O)O2
| false |
CCC12CCC(CCCC1(C)C)C2
|
O=S1(=O)OC=CC2CCC1O2
| 201.203 | 41.5958 | 0.25898 | 5 | 0 | 20 | 76.39 |
NC1=NC=CC(CO)S(=O)(=O)C1O
|
NC1=NC=CC(CO)S(=O)(=O)C1O
| true |
CCC1CCCC(C)C(C)C1(C)C
|
O=S1(=O)CC=CN=CC1
| 206.223 | 46.5628 | -2.035 | 6 | 3 | 23 | 112.98 |
NC(=N)C1=C(N=NS1)C1CCOC1
|
N=C(N)c1snnc1C1CCOC1
| false |
CC(C)C1CCCC1C1CCCC1
|
c1snnc1C1CCOC1
| 198.251 | 49.1021 | 0.32607 | 5 | 2 | 23 | 84.88 |
CC1NC2CCN(OC12)C(=S)NO
|
CC1NC2CCN(C(=S)NO)OC12
| false |
CCC(C)C1CCC2CC(C)C2C1
|
C1CC2NCC2ON1
| 203.267 | 50.1019 | -0.3837 | 4 | 3 | 26 | 56.76 |
CON(C(N)=S)C1=CC=CCCC1
|
CON(C(N)=S)C1=CC=CCCC1
| true |
CCC(C(C)C)C1CCCCCC1
|
C1=CCCCC=C1
| 198.291 | 56.7074 | 1.7174 | 2 | 1 | 27 | 38.49 |
CCC(=C)ON1C(C)=CSC1=NO
|
C=C(CC)On1c(C)csc1=NO
| false |
CCC(C)CC1C(C)CCC1CC
|
N=c1[nH]ccs1
| 200.263 | 50.4065 | 1.50022 | 5 | 1 | 25 | 46.75 |
CC1(C)ON(C=O)C2C1NS2(=O)=O
|
CC1(C)ON(C=O)C2C1NS2(=O)=O
| true |
CCC1CC(C)(C)C2CC(C)(C)C12
|
O=S1(=O)NC2CONC21
| 206.223 | 42.6985 | -1.2037 | 4 | 1 | 23 | 75.71 |
CC(C#N)=C(CO)C1=CSC(C)=N1
|
CC(C#N)=C(CO)c1csc(C)n1
| false |
CCC(C)C(CC)C1CCC(C)C1
|
c1cscn1
| 194.259 | 52.1438 | 1.7409 | 4 | 1 | 23 | 56.91 |
CONC=C1NN=CC(=O)S1(=O)=O
|
CONC=C1NN=CC(=O)S1(=O)=O
| true |
CCCCC1CCCC(C)C1(C)C
|
C=C1NN=CC(=O)S1(=O)=O
| 205.195 | 43.7822 | -1.5333 | 7 | 2 | 20 | 96.86 |
CC(CS(N)(=O)=O)OC1(CN)CC1
|
CC(CS(N)(=O)=O)OC1(CN)CC1
| true |
CCC1(CC(C)CC(C)(C)C)CC1
|
C1CC1
| 208.283 | 49.5406 | -0.8287 | 4 | 2 | 29 | 95.41 |
CC1C2CC3CC2S(=O)(=O)N(O)C13
|
CC1C2CC3CC2S(=O)(=O)N(O)C31
| false |
CC1C2CC3CC2C(C)(C)C(C)C31
|
O=S1(=O)NC2CC3CC2CC31
| 203.263 | 45.4993 | 0.4341 | 3 | 1 | 26 | 57.61 |
NC1=C2C(=O)C3NC3(C=C)C2=CS1
|
C=CC12NC1C(=O)c1c2csc1N
| false |
CCC12CC1C(C)C1C(C)CCC12
|
O=C1c2cscc2C2NC12
| 192.243 | 51.8606 | 0.8797 | 4 | 2 | 21 | 65.03 |
CN(C(N)=S)S(=O)(=O)CC1CCC1
|
CN(C(N)=S)S(=O)(=O)CC1CCC1
| true |
CC(C)C(C)C(C)(C)CC1CCC1
|
C1CCC1
| 222.335 | 55.6762 | 0.2917 | 3 | 1 | 27 | 63.4 |
O=CC1=C(SC=C1C#C)C#CC#N
|
C#Cc1csc(C#CC#N)c1C=O
| false |
CCCCC1CCC(CC)C1CC
|
c1ccsc1
| 185.207 | 50.1325 | 1.41698 | 3 | 0 | 16 | 40.86 |
CC(C1CC1N)N1NC(=O)SC1=O
|
CC(C1CC1N)n1[nH]c(=O)sc1=O
| false |
CC1CC(C)C(C(C)C2CC2C)C1
|
O=c1[nH]n(CC2CC2)c(=O)s1
| 201.251 | 49.9931 | -0.4937 | 5 | 2 | 24 | 80.88 |
ClC1=C2C=CCOC2=NC(=O)C=C1
|
O=c1ccc(Cl)c2c(n1)OCC=C2
| false |
CC1CCC(C)C2CCCCC2C1
|
O=c1cccc2c(n1)OCC=C2
| 195.605 | 50.046 | 1.5008 | 3 | 0 | 19 | 39.19 |
CC1=CCCNN=C(N1)S(O)(=O)=O
|
CC1=CCCNN=C(S(=O)(=O)O)N1
| false |
CC1CCCCCC(C(C)(C)C)C1
|
C1=CNC=NNCC1
| 205.239 | 48.496 | -0.3681 | 5 | 3 | 24 | 90.79 |
CC1CS(=O)(=O)N2OCC(CN)=C12
|
CC1CS(=O)(=O)N2OCC(CN)=C12
| true |
CCC1CCC2C1C(C)CC2(C)C
|
O=S1(=O)CCC2=CCON21
| 204.251 | 46.8222 | -0.5741 | 4 | 1 | 25 | 72.63 |
ONC(=S)NC1C=CC2CCCC12
|
ONC(=S)NC1C=CC2CCCC21
| false |
CCC(C)CC1CCC2CCCC21
|
C1=CC2CCCC2C1
| 198.291 | 54.4149 | 1.1944 | 2 | 3 | 27 | 44.29 |
CC12CS(=O)(=O)C(NN=C1)C(=O)N2
|
CC12C=NNC(C(=O)N1)S(=O)(=O)C2
| false |
CC1CC2(C)CCCC1C(C)(C)C2
|
O=C1NC2C=NNC1S(=O)(=O)C2
| 203.223 | 45.7502 | -1.7952 | 5 | 2 | 22 | 87.63 |
CC1OCC23COC12S(=O)(=O)OC3
|
CC1OCC23COC12S(=O)(=O)OC3
| true |
CC1CCC23CCC(C)(C)C12CC3
|
O=S1(=O)OCC23COCC21OC3
| 206.219 | 41.4018 | -0.522 | 5 | 0 | 23 | 61.83 |
ClC1=C2NC(CCN2OC1=O)C=C
|
C=CC1CCn2oc(=O)c(Cl)c2N1
| false |
CCC1CCC2CC(C)C(C)C2C1
|
O=c1cc2n(o1)CCCN2
| 200.625 | 50.2027 | 1.4649 | 4 | 1 | 22 | 47.17 |
CNN1C(C=O)C(N(C)C)S1(=O)=O
|
CNN1C(C=O)C(N(C)C)S1(=O)=O
| true |
CCC1C(CC)C(C)(C)C1C(C)C
|
O=S1(=O)CCN1
| 207.255 | 47.1455 | -1.7786 | 5 | 1 | 26 | 69.72 |
CC1=CCC2=C1C=C(CNN=C)S2
|
C=NNCc1cc2c(s1)CC=C2C
| false |
CCCCC1CC2CCC(C)C2C1
|
C1=Cc2ccsc2C1
| 192.287 | 58.0627 | 2.4127 | 3 | 1 | 25 | 24.39 |
ON1CC23C=NOC2C3CNC1=S
|
ON1CC23C=NOC2C3CNC1=S
| true |
CC1CCC2C3CCCC32CC1C
|
S=C1NCC2C3ON=CC23CN1
| 199.235 | 48.3812 | -0.4335 | 4 | 2 | 22 | 57.09 |
CC1C(C1(C)O)S(=O)(=O)NC(N)=O
|
CC1C(S(=O)(=O)NC(N)=O)C1(C)O
| false |
CC(C)CC(C)(C)C1C(C)C1(C)C
|
C1CC1
| 208.239 | 45.2147 | -1.2462 | 4 | 3 | 25 | 109.49 |
CC1C2COCC1(C2C)S(O)(=O)=O
|
CC1C2COCC1(S(=O)(=O)O)C2C
| false |
CC1C2CCCC1(C(C)(C)C)C2C
|
C1OCC2CC1C2
| 206.263 | 46.9166 | 0.5452 | 3 | 1 | 27 | 63.6 |
NC=C1OCCNCC(O)S1(=O)=O
|
NC=C1OCCNCC(O)S1(=O)=O
| true |
CCC1CCCCCC(C)C1(C)C
|
C=C1OCCNCCS1(=O)=O
| 208.239 | 46.0187 | -1.903 | 6 | 3 | 25 | 101.65 |
CC1=NSC2=C1C1(CCC2O1)C#N
|
Cc1nsc2c1C1(C#N)CCC2O1
| false |
CCC12CCC(C1)C1CCC(C)C12
|
c1nsc2c1C1CCC2O1
| 192.243 | 47.202 | 2.0355 | 4 | 0 | 21 | 45.91 |
CCC1(O)C2COC2S(=O)(=O)C1O
|
CCC1(O)C2COC2S(=O)(=O)C1O
| true |
CCC1(C)C2CCC2C(C)(C)C1C
|
O=S1(=O)CCC2COC21
| 208.235 | 43.3974 | -1.1532 | 5 | 2 | 25 | 83.83 |
NN=C1C(CO)C=CC1S(N)(=O)=O
|
NN=C1C(CO)C=CC1S(N)(=O)=O
| true |
CCC1CCC(C(C)(C)C)C1CC
|
N=C1CC=CC1
| 205.239 | 48.2334 | -1.8635 | 5 | 3 | 24 | 118.77 |
CN1CCCC2=CC(NC1=O)=NS2
|
CN1CCCc2cc(ns2)NC1=O
| false |
CC1CCCC2CCC(C2)CC1C
|
O=C1NCCCc2cc(ns2)N1
| 197.263 | 52.0837 | 1.553 | 3 | 1 | 24 | 45.23 |
ClC1=C2NCC2=CC(CC#N)=C1Cl
|
N#CCc1cc2c(c(Cl)c1Cl)NC2
| false |
CCCC1CC2CCC2C(C)C1C
|
c1ccc2c(c1)CN2
| 213.067 | 53.1057 | 2.98498 | 2 | 1 | 19 | 35.82 |
ON=CCC12C=CC(C=C1)S2(=O)=O
|
O=S1(=O)C2C=CC1(CC=NO)C=C2
| false |
CCCCC12CCC(CC1)C2(C)C
|
O=S1(=O)C2C=CC1C=C2
| 199.231 | 48.6143 | 0.4983 | 4 | 1 | 22 | 66.73 |
CCN(O)S(=O)(=O)C1CC1(C)C=C
|
C=CC1(C)CC1S(=O)(=O)N(O)CC
| false |
CCC(C)C(C)(C)C1CC1(C)CC
|
C1CC1
| 205.279 | 49.7953 | 0.9919 | 3 | 1 | 28 | 57.61 |
CC1(CC(O)C2NC12)OS(N)(=O)=O
|
CC1(OS(N)(=O)=O)CC(O)C2NC21
| false |
CC1CC(C)(CC(C)(C)C)C2CC12
|
C1CC2NC2C1
| 208.239 | 43.9327 | -1.9298 | 5 | 3 | 25 | 111.56 |
CN=C1NC(C#C)=C(Cl)C(O1)=NC
|
C#Cc1[nH]c(=NC)oc(=NC)c1Cl
| false |
CCC1CC(CC)C(C)C(CC)C1
|
N=c1cc[nH]c(=N)o1
| 197.625 | 48.9777 | 0.3034 | 3 | 1 | 21 | 53.65 |
NC=C1OCC(=O)C2CC2S1(=O)=O
|
NC=C1OCC(=O)C2CC2S1(=O)=O
| true |
CCC1CCC(C)C2CC2C1(C)C
|
C=C1OCC(=O)C2CC2S1(=O)=O
| 203.219 | 44.0442 | -0.8534 | 5 | 1 | 22 | 86.46 |
NC(=S)NN1C=C2COC2=C1C=O
|
NC(=S)Nn1cc2c(c1C=O)OC2
| false |
CCC1C(CC(C)C)CC2CCC21
|
c1[nH]cc2c1CO2
| 197.219 | 50.2976 | -0.0199 | 4 | 2 | 20 | 69.28 |
CNC1=CS(=O)(=O)NNCC=CC1
|
CNC1=CS(=O)(=O)NNCC=CC1
| true |
CCC1CCCCCCC(C)(C)C1
|
O=S1(=O)C=CCC=CCNN1
| 203.267 | 50.9579 | -0.5689 | 4 | 3 | 26 | 70.23 |
COS(=O)(=O)C(C)CCC1CCC1
|
COS(=O)(=O)C(C)CCC1CCC1
| true |
CCC(C)(C)C(C)CCC1CCC1
|
C1CCC1
| 206.307 | 51.9658 | 1.9314 | 3 | 0 | 31 | 43.37 |
CNCC1(CC2CN2C(N)=S)CN1
|
CNCC1(CC2CN2C(N)=S)CN1
| true |
CCCC1(CC2CC2C(C)C)CC1
|
C1NC1CC1CN1
| 200.311 | 56.5568 | -1.1343 | 3 | 3 | 29 | 63 |
CC=C1C#CCNCC2=CSC1=N2
|
CC=C1C#CCNCc2csc1n2
| false |
CCC1CCCCCC2CCC1C2
|
C=C1C#CCNCc2csc1n2
| 190.271 | 55.2477 | 1.653 | 3 | 1 | 23 | 24.92 |
O=S1(=O)CN=CN2N3CCC3C=C12
|
O=S1(=O)CN=CN2C1=CC1CCN12
| false |
CC1(C)CCCC2C3CCC3CC21
|
O=S1(=O)CN=CN2C1=CC1CCN12
| 199.235 | 47.3118 | -0.4531 | 5 | 0 | 22 | 52.98 |
O=C1NSC(=N1)C1=CCCCCC1
|
O=c1nc(C2=CCCCCC2)s[nH]1
| false |
CC1CCC(C2CCCCCC2)C1
|
O=c1nc(C2=CCCCCC2)s[nH]1
| 196.275 | 53.7967 | 2.1789 | 3 | 1 | 25 | 45.75 |
O=S1(=O)CNC2CC12C1=COCO1
|
O=S1(=O)CNC2CC21C1=COCO1
| false |
CC1(C)CCC2CC21C1CCCC1
|
O=S1(=O)CNC2CC21C1=COCO1
| 203.219 | 43.1785 | -0.6813 | 5 | 1 | 22 | 64.63 |
CC1(N)C2OC2C=C1C1=CC=NS1
|
CC1(N)C(c2ccns2)=CC2OC21
| false |
CC1(C)C(C2CCCC2)CC2CC21
|
C1=C(c2ccns2)CC2OC12
| 194.259 | 51.3444 | 1.0249 | 4 | 1 | 23 | 51.44 |
CC1C2CN=C(N)C1(O)S(=O)(=O)O2
|
CC1C2CN=C(N)C1(O)S(=O)(=O)O2
| true |
CC1CCC2CC(C)(C)C1(C)C2C
|
O=S1(=O)OC2CN=CC1C2
| 206.223 | 44.396 | -1.5895 | 6 | 2 | 23 | 101.98 |
ONC(=S)N1CC1C(CC=C)C#C
|
C#CC(CC=C)C1CN1C(=S)NO
| false |
CCCC(CC)C1CC1C(C)CC
|
C1CN1
| 196.275 | 55.1512 | 0.7598 | 2 | 2 | 25 | 35.27 |
CN1CC=CC1C1=CC(=N)N(C)S1
|
CN1CC=CC1c1cc(=N)n(C)s1
| false |
CC1CC(C2CCCC2C)CC1C
|
N=c1cc(C2C=CCN2)s[nH]1
| 195.291 | 53.6557 | 1.10877 | 4 | 1 | 26 | 32.02 |
NC1C(CC2=CSN=C2)OC1C#C
|
C#CC1OC(Cc2cnsc2)C1N
| false |
CCC1CC(CC2CCCC2)C1C
|
c1nscc1CC1CCO1
| 194.259 | 51.2874 | 0.4135 | 4 | 1 | 23 | 48.14 |
CS(=O)(=O)CNN=C1CCOC=C1
|
CS(=O)(=O)CNN=C1C=COCC1
| false |
CC(C)(C)CCCC1CCCCC1
|
N=C1C=COCC1
| 204.251 | 49.9905 | -0.1319 | 5 | 1 | 25 | 67.76 |
C=NN=C1SN(C=C1)C(=C)OC=O
|
C=NN=c1ccn(C(=C)OC=O)s1
| false |
CCCC1CCC(C(C)CCC)C1
|
N=c1cc[nH]s1
| 197.219 | 49.9 | 0.6671 | 6 | 0 | 20 | 55.95 |
NC12CC1COCOC1=NC=C2S1
|
NC12CC1COCOc1ncc2s1
| false |
CC12CC1CCCCC1CCC2C1
|
c1nc2sc1C1CC1COCO2
| 198.247 | 47.5334 | 0.6835 | 5 | 1 | 23 | 57.37 |
C=C1CC2CC2C1CS(=O)(=O)C#N
|
C=C1CC2CC2C1CS(=O)(=O)C#N
| true |
CCC(C)(C)CC1C(C)CC2CC21
|
C=C1CC2CC2C1
| 197.259 | 48.2438 | 1.09448 | 3 | 0 | 24 | 57.93 |
OC1=C(OCCCC2CO2)SN=C1
|
Oc1cnsc1OCCCC1CO1
| false |
CC1CCCC1CCCCC1CC1
|
c1cc(OCCCC2CO2)sn1
| 201.247 | 48.2478 | 1.4065 | 5 | 1 | 24 | 54.88 |
CC1=C(N)SC(=O)N1C(=O)C=CN
|
Cc1c(N)sc(=O)n1C(=O)C=CN
| false |
CCCC(C)C1C(C)CC(C)C1C
|
O=c1[nH]ccs1
| 199.235 | 51.6823 | -0.08698 | 6 | 2 | 22 | 91.11 |
CCC1=CC(=C)OC=NOS1(=O)=O
|
C=C1C=C(CC)S(=O)(=O)ON=CO1
| false |
CCC1CC(C)CCCCC1(C)C
|
C=C1C=CS(=O)(=O)ON=CO1
| 203.219 | 47.0958 | 1.1139 | 5 | 0 | 22 | 64.96 |
CC1(CS(=O)(=O)C2CC1CO2)C=O
|
CC1(C=O)CS(=O)(=O)C2CC1CO2
| false |
CCC1(C)CC(C)(C)C2CCC1C2
|
O=S1(=O)CCC2COC1C2
| 204.247 | 45.8048 | -0.0174 | 4 | 0 | 25 | 60.44 |
COC1CNCC2=C(OC1)C=NS2
|
COC1CNCc2sncc2OC1
| false |
CCC1CCCC2CCCC2CC1
|
c1nsc2c1OCCCNC2
| 200.263 | 50.1127 | 0.6401 | 5 | 1 | 25 | 43.38 |
NCCC(C1CC1)C1=C(O)N=NS1
|
NCCC(c1snnc1O)C1CC1
| false |
CCCC(C1CC1)C1CCCC1C
|
c1nnsc1CC1CC1
| 199.279 | 50.7102 | 1.0861 | 5 | 2 | 26 | 72.03 |
CC1=NSC2=NCC=CC(CO)N12
|
CC1=NSC2=NCC=CC(CO)N12
| true |
CCC1CCCCC2CCC(C)C12
|
C1=CCN2C=NSC2=NC1
| 197.263 | 54.8548 | 0.6553 | 5 | 1 | 24 | 48.19 |
NC1CCC2=CSC(=N2)N2CC1C2
|
NC1CCc2csc(n2)N2CC1C2
| false |
CC1CCC2CCC(C2)C2CC1C2
|
c1sc2nc1CCCC1CN2C1
| 195.291 | 54.1134 | 0.8528 | 4 | 1 | 26 | 42.15 |
ClC1=CSC(C=C2COCC2=C)=C1
|
C=C1COCC1=Cc1cc(Cl)cs1
| false |
CC1CCC(CC2CCCC2C)C1
|
C=C1COCC1=Cc1cccs1
| 212.701 | 57.265 | 3.3713 | 2 | 0 | 22 | 9.23 |
CCC(N1CC1)C1=CC(NO)=NS1
|
CCC(c1cc(NO)ns1)N1CC1
| false |
CCC1CCC(C(CC)C2CC2)C1
|
c1cc(CN2CC2)sn1
| 199.279 | 52.1282 | 1.7109 | 5 | 2 | 26 | 48.16 |
CON=CC(C#N)S(=O)(=O)C=CC
|
CC=CS(=O)(=O)C(C#N)C=NOC
| false |
CCCCC(CC)C(C)(C)CCC
| 202.235 | 48.6358 | 0.45918 | 5 | 0 | 23 | 79.52 |
|
O=C(C#N)C12OS(=O)(=O)C1CC=C2
|
N#CC(=O)C12C=CCC1S(=O)(=O)O2
| false |
CCC(C)C12CCCC1C(C)(C)C2
|
O=S1(=O)OC2C=CCC21
| 199.187 | 40.9008 | -0.49362 | 5 | 0 | 18 | 84.23 |
CC1=CC2=C(S1)C(N)=C1C=NOC21
|
Cc1cc2c(s1)C(N)=C1C=NOC12
| false |
CC1CC2C(C)C3CCCC3C2C1
|
C1=NOC2C1=Cc1sccc12
| 192.243 | 52.4814 | 1.79702 | 4 | 1 | 21 | 47.61 |
N=C1SC=C2C=CC3(CNC3)NN12
|
N=c1scc2n1NC1(C=C2)CNC1
| false |
CC1CCC2CCC3(CCC3)CC12
|
N=c1scc2n1NC1(C=C2)CNC1
| 194.263 | 52.1591 | -0.05863 | 5 | 3 | 23 | 52.84 |
CC1C2C(CC1=C)(NS2(=O)=O)C=C
|
C=CC12CC(=C)C(C)C1S(=O)(=O)N2
| false |
CCC12CC(C)C(C)C1C(C)(C)C2
|
C=C1CC2NS(=O)(=O)C2C1
| 199.275 | 51.6925 | 0.8088 | 2 | 1 | 26 | 46.17 |
CC(C)OC1CS(=O)(=O)NNC1=O
|
CC(C)OC1CS(=O)(=O)NNC1=O
| true |
CC(C)CC1CC(C)(C)CCC1C
|
O=C1CCS(=O)(=O)NN1
| 208.239 | 45.0742 | -1.2558 | 4 | 2 | 25 | 84.5 |
O=CN1CCC(CC2=CN=NS2)N1
|
O=CN1CCC(Cc2cnns2)N1
| false |
CCC1CCC(CC2CCCC2)C1
|
c1nnsc1CC1CCNN1
| 198.251 | 47.9237 | -0.1841 | 5 | 1 | 23 | 58.12 |
NC1=C(O)C2=C(S1)C(O)C1NCC21
|
Nc1sc2c(c1O)C1CNC1C2O
| false |
CC1CC2C(C)C3CCC3C2C1C
|
c1cc2c(s1)CC1NCC21
| 198.247 | 49.8877 | 0.1383 | 5 | 4 | 23 | 78.51 |
CC(=O)N(CC1=CNC(=O)S1)C=N
|
CC(=O)N(C=N)Cc1c[nH]c(=O)s1
| false |
CCC(CC1CCC(C)C1)C(C)C
|
O=c1[nH]ccs1
| 199.235 | 49.9474 | 0.39197 | 4 | 2 | 22 | 77.02 |
COC1CC1N1C=C(Cl)C(=O)N1O
|
COC1CC1n1cc(Cl)c(=O)n1O
| false |
CCC1CC1C1CC(C)C(C)C1C
|
O=c1ccn(C2CC2)[nH]1
| 204.613 | 45.3375 | 0.5003 | 5 | 1 | 22 | 56.39 |
COC1=CC(=O)C=CS(=O)(=O)C1=C
|
C=C1C(OC)=CC(=O)C=CS1(=O)=O
| false |
CCC1CC(C)CCC(C)(C)C1C
|
C=C1C=CC(=O)C=CS1(=O)=O
| 200.215 | 47.2988 | 0.5416 | 4 | 0 | 21 | 60.44 |
CNC(C)C1=NC(C#N)=C(S1)C=O
|
CNC(C)c1nc(C#N)c(C=O)s1
| false |
CCC(C)C1CC(CC)C(CC)C1
|
c1cscn1
| 195.247 | 49.6912 | 1.10768 | 5 | 1 | 22 | 65.78 |
COC1=NOC(NCC2CC2)=C1Cl
|
COc1noc(NCC2CC2)c1Cl
| false |
CCC1CCC(CCC2CC2)C1C
|
c1cc(NCC2CC2)on1
| 202.641 | 49.2787 | 2.1585 | 4 | 1 | 24 | 47.29 |
CC1(CC2=NOC=C2Cl)OCC=C1
|
CC1(Cc2nocc2Cl)C=CCO1
| false |
CC1CCCC1CC1(C)CCCC1
|
C1=CC(Cc2ccon2)OC1
| 199.637 | 48.714 | 2.2156 | 3 | 0 | 23 | 35.26 |
CN1C(=O)NC2=C(N=C(C)S2)C1=C
|
C=C1c2nc(C)sc2NC(=O)N1C
| false |
CC1CC2CC(C)C(C)C(C)C2C1
|
C=C1NC(=O)Nc2scnc21
| 195.247 | 52.6667 | 1.89952 | 3 | 1 | 22 | 45.23 |
CCON(C=N)S(=O)(=O)CCC#N
|
CCON(C=N)S(=O)(=O)CCC#N
| true |
CCCCC(C)(C)C(CC)CCC
| 205.239 | 46.2655 | 0.09045 | 5 | 1 | 24 | 94.25 |
|
CC1(C2OC2C=C1CN)S(O)(=O)=O
|
CC1(S(=O)(=O)O)C(CN)=CC2OC21
| false |
CCC1CC2CC2C1(C)C(C)(C)C
|
C1=CC2OC2C1
| 205.235 | 45.752 | -0.701 | 4 | 2 | 24 | 92.92 |
C=NN1CC2(C1)CNCS(=O)(=O)O2
|
C=NN1CC2(CNCS(=O)(=O)O2)C1
| false |
CCC1CC2(CCCC(C)(C)C2)C1
|
O=S1(=O)CNCC2(CNC2)O1
| 205.239 | 46.7275 | -1.4365 | 6 | 1 | 24 | 71 |
CC1OC(CCN)C2=C1NC(=N)S2
|
CC1OC(CCN)c2sc(=N)[nH]c21
| false |
CCCC1CC(C)C2CC(C)CC12
|
N=c1[nH]c2c(s1)COC2
| 199.279 | 50.4368 | 1.03677 | 4 | 3 | 26 | 74.89 |
C1OC=COC1C1OC2=CSN=C12
|
C1=COC(C2Oc3csnc32)CO1
| false |
C1CCC(C2CC3CCCC32)CC1
|
C1=COC(C2Oc3csnc32)CO1
| 197.215 | 45.448 | 1.4632 | 5 | 0 | 20 | 40.58 |
CCC(C(C)C#N)N1SC(=O)C=C1
|
CCC(C(C)C#N)n1ccc(=O)s1
| false |
CCC(C)C(CC)C1CCC(C)C1
|
O=c1cc[nH]s1
| 196.275 | 52.684 | 2.02058 | 4 | 0 | 25 | 45.79 |
CC1NCC(=NN)S(=O)(=O)NC1=C
|
C=C1NS(=O)(=O)C(=NN)CNC1C
| false |
CCC1CCC(C)C(C)CC1(C)C
|
C=C1CNCC(=N)S(=O)(=O)N1
| 204.255 | 50.2826 | -1.3166 | 5 | 3 | 25 | 96.58 |
CC1=C2CC(C)(OC(N)=O)C2=NS1
|
Cc1snc2c1CC2(C)OC(N)=O
| false |
CC(C)CC1(C)CC2C(C)CCC21
|
c1snc2c1CC2
| 198.247 | 48.5754 | 1.31812 | 4 | 1 | 23 | 65.21 |
NNC(=S)N1CC2CC3CC1C3N2
|
NNC(=S)N1CC2CC3CC1C3N2
| true |
CCC(C)C1CC2CC3CC1C3C2
|
C1NC2CC3CC1NC32
| 198.295 | 53.8508 | -0.8308 | 3 | 3 | 27 | 53.32 |
CCN1CCC(=O)N(C)OS1(=O)=O
|
CCN1CCC(=O)N(C)OS1(=O)=O
| true |
CCC1CCC(C)C(C)CC1(C)C
|
O=C1CCNS(=O)(=O)ON1
| 208.239 | 44.6388 | -0.6532 | 4 | 0 | 25 | 66.92 |
CN1C=C(C2(CC12)C=O)S(C)(=O)=O
|
CN1C=C(S(C)(=O)=O)C2(C=O)CC12
| false |
CCC12CC1C(C)CC2C(C)(C)C
|
C1=CC2CC2N1
| 201.247 | 47.5918 | -0.2246 | 4 | 0 | 24 | 54.45 |
CCCC1CCCN1C(=S)NC=N
|
CCCC1CCCN1C(=S)NC=N
| true |
CCCC(C)C1CCCC1CCC
|
C1CCNC1
| 199.323 | 59.1534 | 1.73247 | 2 | 2 | 30 | 39.12 |
CC(C)C(CN)=CN1SC=CC1=N
|
CC(C)C(=Cn1sccc1=N)CN
| false |
CCC(CC1CCCC1C)C(C)C
|
N=c1ccs[nH]1
| 197.307 | 56.3291 | 1.48467 | 4 | 2 | 28 | 54.8 |
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