11954069 -OEChem-05062414472D 70 74 0 1 0 0 0 0 0999 V2000 7.7265 0.2806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4925 -0.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 3.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 3.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3496 6.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 6.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 2.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 0.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 2.2806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 1.7906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3419 4.7705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6046 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6207 -1.2472 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7386 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7227 -0.7194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6046 -4.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 -3.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4707 -3.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6207 -5.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4707 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 -2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7227 -5.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4978 -5.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 -4.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3436 -5.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8624 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 1.7839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7488 -6.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5480 -6.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6676 -7.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6099 4.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 5.2739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2702 2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4817 6.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1534 -1.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 -0.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0076 -2.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 -3.9793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8648 -3.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 -5.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8865 -5.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 0.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6481 0.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 2.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4996 -0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -7.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 -7.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 -8.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 3.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2170 3.8825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4001 5.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 4.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 5.5818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 2.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8801 5.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 4.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3520 7.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 54 1 0 0 0 0 3 34 2 0 0 0 0 4 35 2 0 0 0 0 5 40 1 0 0 0 0 5 69 1 0 0 0 0 6 40 2 0 0 0 0 7 41 1 0 0 0 0 7 70 1 0 0 0 0 8 41 2 0 0 0 0 30 9 1 1 0 0 0 9 35 1 0 0 0 0 9 58 1 0 0 0 0 10 34 1 0 0 0 0 10 39 1 0 0 0 0 10 64 1 0 0 0 0 38 11 1 1 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 31 2 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 34 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 40 1 0 0 0 0 38 63 1 0 0 0 0 39 41 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > 11954069 > 1 > 1040 > 9 > 6 > 11 > AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADBVAAAHgQQCAAADDzl2AawCMLAAgiIAiHSGAACAAAgABAIiIGICIgKdjKgkTCUcAAk1gG4mAec1/IOwAACAAAQAACAAAQAACAAAAAAAAAAAA== > (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl)thio]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-[(7-oxidanyl-7,8-dihydrobenzo[a]pyren-8-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid > (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[[(7-hydroxy-7,8-dihydrobenzo[a]pyren-8-yl)thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid > InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1 > GODDWIDSELPRPA-QMIJOYDGSA-N > 0.2 > 575.17262145 > C30H29N3O7S > 575.6 > C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C=C2 > C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2 > 204 > 575.17262145 > 0 > 41 > 2 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 15 1 3 38 11 5 12 14 8 12 20 8 14 17 8 16 17 8 16 18 8 16 19 8 17 25 8 18 20 8 18 26 8 19 23 8 19 24 8 13 2 3 23 27 8 23 31 8 24 28 8 24 32 8 25 27 8 26 28 8 31 33 8 32 33 8 30 9 5 $$$$