HMDB0014725 RDKit 3D Cinalukast 57 59 0 0 0 0 0 0 0 0999 V2000 -5.5249 1.4297 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 1.2470 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 -0.0359 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -1.2027 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 -0.9992 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 -0.4474 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -0.6710 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -0.7415 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8435 -0.8002 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -1.0236 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -1.4830 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -1.6462 3.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 -1.3351 2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.8733 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.5368 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 -0.6455 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -0.2664 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 0.1780 0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6907 0.4593 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 0.9759 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 0.2436 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8974 1.5852 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 2.2193 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6461 0.2790 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -0.2960 2.2471 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -0.7178 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 0.1148 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -0.0525 -3.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 0.4315 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 1.7636 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 0.6492 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1993 2.3203 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8055 1.6161 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 2.0145 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 -1.4491 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0087 -2.0917 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2491 -1.5150 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 -1.4368 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 0.0468 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 -1.4193 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 0.2558 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.7314 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 -1.7414 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -2.0141 4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -1.4672 3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.1742 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -0.9907 3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 1.0939 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8694 -0.3505 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 -0.3799 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 1.7065 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6133 1.9074 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4108 3.1113 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 2.3944 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7332 0.4637 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -0.3506 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7644 1.3793 -2.2238 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 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 19 24 2 0 24 25 1 0 14 26 2 0 3 27 1 0 27 28 2 0 27 29 1 0 26 10 1 0 25 17 1 0 23 20 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 2 34 1 0 4 35 1 0 4 36 1 0 5 37 1 0 5 38 1 0 5 39 1 0 6 40 1 0 6 41 1 0 9 42 1 0 11 43 1 0 12 44 1 0 13 45 1 0 15 46 1 0 16 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 22 51 1 0 22 52 1 0 23 53 1 0 23 54 1 0 24 55 1 0 26 56 1 0 29 57 1 0 M END