Mrv1652310201623192D 66 70 0 0 1 0 999 V2000 2.1853 3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 3.0568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7023 2.2449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0726 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 1.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 0.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 1.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 2.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 3.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 2.2202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8849 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 3.3001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 2.6327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2835 1.6222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0905 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 2.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 0.6660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 0.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0483 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 -0.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 -1.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 -1.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4344 -0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 0.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 -0.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 0.5675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5655 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 -2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -2.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -2.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -3.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1768 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8913 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6003 -0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8974 1.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4495 1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2564 1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5114 0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8085 2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 2.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 3.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 3.6330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8777 4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 4.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 3.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 4.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 4.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 5.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 5.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9396 3.4615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 3.3356 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 10 30 1 0 0 0 0 27 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 23 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 40 45 2 0 0 0 0 19 46 1 6 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 47 52 1 0 0 0 0 50 53 1 0 0 0 0 15 54 1 1 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 59 64 1 0 0 0 0 57 65 1 1 0 0 0 2 66 1 6 0 0 0 M END > DB12088 > drugbank > C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O > InChI=1S/C45H58N10O9S2/c1-25(56)38(39(48)58)55-45(64)37-24-66-65-23-36(53-40(59)31(47)19-26-9-3-2-4-10-26)44(63)51-34(20-27-14-16-29(57)17-15-27)42(61)52-35(21-28-22-49-32-12-6-5-11-30(28)32)43(62)50-33(41(60)54-37)13-7-8-18-46/h2-6,9-12,14-17,22,25,31,33-38,49,56-57H,7-8,13,18-21,23-24,46-47H2,1H3,(H2,48,58)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,54,60)(H,55,64)/t25-,31-,33+,34+,35-,36+,37+,38+/m1/s1 > SNAJPQVDGYDQSW-DYCFWDQMSA-N > C45H58N10O9S2 > 947.14 > 946.382965836 > 11 > 124 > 98.26010752738235 > 0 > 12 > 0 > 0 > (2S,3R)-2-{[(4R,7S,10R,13S,16R)-16-[(2R)-2-amino-3-phenylpropanamido]-7-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-10-[(1H-indol-3-yl)methyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-4-yl]formamido}-3-hydroxybutanamide > 0.83 > -1.774302229460975 > -5.01 > 1 > 5 > 2 > 10.079472025051652 > 7.699257360293789 > 10.613436641089548 > 325.97999999999996 > 250.18019999999987 > 16 > 0 > 9.27e-03 g/l > (2S,3R)-2-{[(4R,7S,10R,13S,16R)-16-[(2R)-2-amino-3-phenylpropanamido]-7-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-4-yl]formamido}-3-hydroxybutanamide > 0 > DB12088 > investigational > TT-232 > D-Phe-Cys-Tyr-D-Trp-Lys-Cys-Thr-NH2 (disulfide bridge: 2-6) > D-Phe-Cys-Tyr-D-Trp-Lys-Cys-Thr-NH2 (disulfide bridge: 2-6) acetate $$$$