Marvin 09220815132D 33 35 0 0 1 0 999 V2000 -1.6888 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -1.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -2.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 -2.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6901 -2.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 -1.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 -0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 0.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5980 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 0.3250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3125 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 24 1 1 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 30 32 1 0 0 0 0 32 31 2 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 29 -1 M END > CHEBI:50680 > methotrexate(1-) > 3 > (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate > C20H21N8O5 > 453.43166 > 453.16404 > -1 > CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O > InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1 > FBOZXECLQNJBKD-ZDUSSCGKSA-M > 5197927 $$$$