6857582
Marvin 12310715553D
37 41 0 0 0 0 999 V2000
1.3194 -1.2220 -0.8506 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 1.4786 0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 0.9695 0.7532 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 -1.6110 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 -2.4343 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -1.0111 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 1.3318 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 2.6534 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 2.2535 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 -2.6518 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 0.4861 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.2079 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 3.0426 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -3.1161 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 -2.2316 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 -1.8379 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 2.5467 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 3.3604 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 -0.8210 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 2.6429 1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 1.5535 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -3.6859 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -3.1772 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 -0.5604 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 0.2741 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 0.8193 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3331 3.9936 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 0.4362 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -4.0807 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -2.4493 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 2.8043 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3653 4.3071 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 -1.0448 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 3.5679 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 1.5423 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 -4.6393 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 -3.6972 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 26 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 10 2 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 14 2 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
7 12 2 0 0 0 0
7 17 1 0 0 0 0
8 13 2 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 20 2 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 21 2 0 0 0 0
12 25 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
M END
> <PUBCHEM_BONDANNOTATIONS>
1 5 8
1 6 8
11 19 8
11 21 8
14 15 8
16 19 8
17 18 8
2 7 8
2 8 8
20 21 8
3 11 8
3 9 8
4 10 8
4 16 8
5 10 8
5 14 8
6 12 8
6 15 8
7 12 8
7 17 8
8 13 8
8 18 8
9 13 8
9 20 8
> <StdInChI>
InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,19-18-
> <StdInChIKey>
LYNARWYQOUZXDY-MXCYJBDUSA-N
> <AuxInfo>
1/0/N:18,20,17,21,15,23,14,22,13,12,19,8,9,7,11,6,16,5,10,2,3,1,4/rA:37nNNNNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;d4s5;s3;s6d7;d8s9;d5;d6s14;s4;s7;s8d17;s11d16;d9;d11s20;s10;s16d22;s1;s12;s2;s13;s3;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:1.3194,-1.222,-.8506;1.3431,1.4786,.1247;-1.5474,.9695,.7532;-1.1773,-1.611,-.249;.8288,-2.4343,-1.1141;2.6007,-1.0111,-1.1289;2.6329,1.3318,-.2366;1.031,2.6534,.6825;-1.4124,2.2535,1.128;-.5149,-2.6518,-.7668;-2.7978,.4861,.8963;3.2456,.2079,-.8419;-.2451,3.0426,1.1292;1.9057,-3.1161,-1.6741;2.9948,-2.2316,-1.6852;-2.4447,-1.8379,.0739;3.2112,2.5467,.1307;2.2294,3.3604,.6963;-3.2516,-.821,.6134;-2.6872,2.6429,1.5337;-3.5418,1.5535,1.3913;-1.4471,-3.6859,-.7853;-2.643,-3.1772,-.2606;.7485,-.5604,-.4646;4.2373,.2741,-1.0788;.6628,.8193,-.0002;-.3331,3.9936,1.4928;-.8136,.4362,.4223;1.9018,-4.0807,-2.0104;3.9292,-2.4493,-2.0362;4.1923,2.8043,.0116;2.3653,4.3071,1.0583;-4.2279,-1.0448,.8106;-2.9534,3.5679,1.8777;-4.5396,1.5423,1.612;-1.288,-4.6393,-1.1146;-3.5143,-3.6972,-.1404;
> <Formula>
C19 H14 N4
> <Mw>
298.3413
> <SMILES>
N1([H])C2=C([H])C([H])=C1C1C([H])=C([H])C(=C([H])C3=C([H])C([H])=C(C([H])=C4C([H])=C([H])C(=C2[H])N4[H])N3[H])N=1 |c:14,t:24,30|
> <CSID>
5256918
$$$$