HMDB0242393 RDKit 3D Chenodeoxycholylcysteine 79 82 0 0 0 0 0 0 0 0999 V2000 2.2788 1.1081 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 0.4925 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 1.4115 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 1.8533 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 0.7933 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -0.3909 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 1.0622 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 0.0628 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9111 0.2583 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 0.2255 2.7191 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 -0.0923 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9249 0.6596 -2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3588 -0.9780 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -0.2324 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -0.8761 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -1.2315 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -0.9638 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.1009 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -2.1766 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -3.4379 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7246 -2.0318 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 -0.8053 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -1.1537 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9472 0.0171 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2388 -0.3963 -1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5748 1.1273 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 1.2993 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4348 -0.0309 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -0.7513 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 0.2060 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 1.0987 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 0.7523 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 0.3254 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.4425 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 1.0685 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.4248 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 2.1548 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -0.2898 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 0.8977 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 2.3334 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 2.5763 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 2.4353 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0279 2.0412 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -0.9207 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6268 -0.5797 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 1.1903 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4256 -1.0677 3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2906 -0.9237 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -1.1394 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -0.2812 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -1.8369 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -0.6822 2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -2.3228 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -1.7587 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -1.5123 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -2.2711 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 -3.2962 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 -2.9093 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4168 -2.1415 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 -0.1015 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 -1.7062 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 -1.8653 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 0.4062 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2452 -0.7316 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1168 1.0744 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9572 2.0814 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 1.8926 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 1.8771 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1826 -0.6143 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 -0.3139 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 -1.8416 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 0.6664 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 2.1465 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 1.0623 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 0.0247 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 1.7197 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 1.7732 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 1.3610 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 2.3535 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 14 1 0 33 17 1 0 30 18 1 0 28 22 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 7 43 1 0 8 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 13 48 1 0 14 49 1 0 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 18 55 1 0 19 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 25 64 1 0 26 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 34 77 1 0 34 78 1 0 34 79 1 0 M END