compound_id,scaffold_group,y,cv_validation_fold
M_631e5552f145334c,c1ccccc1,0,1
M_f533e08745bad20b,__ACYCLIC__,0,0
M_4b99793e26b884f3,__ACYCLIC__,0,0
M_66a637c9bf28ff0f,c1ccccc1,0,1
M_fd047bcd77d5460f,c1ccc(Oc2ccccc2)cc1,0,3
M_53b33481e3f75206,__ACYCLIC__,0,0
M_bd4cc5bbe947da1b,__ACYCLIC__,0,0
M_730ef100e1b6268a,C1N2CN3CN1C[NH+](C2)C3,0,3
M_ef722fb05fe93948,c1ccncc1,0,2
M_a89b46159154069f,c1ccccc1,0,1
M_3992a98dc75f49c3,c1ccc2ncccc2c1,0,2
M_8e08b8e39fbc5abd,c1ccccc1,0,1
M_ad92837b8413d7ff,__ACYCLIC__,0,0
M_059878f5d89a9c0d,__ACYCLIC__,0,0
M_da0e6c4f46ea7903,__ACYCLIC__,0,0
M_54af572f4ab14f31,__ACYCLIC__,0,0
M_48022b29c1cd04f7,__ACYCLIC__,0,0
M_cecc746ec1917270,c1ccccc1,1,1
M_27dacb226b18e24b,c1ccc(-c2ccccc2)cc1,0,2
M_6aeeac11c878a50b,__ACYCLIC__,0,0
M_f7412146bf67764c,__ACYCLIC__,0,0
M_11b792cdca835731,c1ccccc1,0,1
M_ed43a68816a398d0,c1ccccc1,0,1
M_f764c4adb70b8b7f,c1ccccc1,0,1
M_2acb84f2e4e46dd7,__ACYCLIC__,0,0
M_3760c5e33c70bfa0,c1ccc(Oc2ccccc2)cc1,0,3
M_af16704bdc7aa3ac,c1ccccc1,0,1
M_314f1eccba951f43,__ACYCLIC__,0,0
M_132d3833ff053994,__ACYCLIC__,0,0
M_a0dd1fbc5a0a6ffd,__ACYCLIC__,0,0
M_e8aa14cd8b5f8255,c1ccccc1,0,1
M_0af4deef56f97e07,c1ccccc1,0,1
M_ce95524e5120b106,c1ccccc1,1,1
M_afd77d783e9aba5a,__ACYCLIC__,0,0
M_f38a5fec3421bf57,__ACYCLIC__,0,0
M_78d3a31e126a3c92,O=c1[nH]c(=O)c2c(ncn2CC2OCCO2)[nH]1,0,3
M_87722bfe2ccb0dec,c1ccccc1,0,1
M_784ad5a983625d80,c1ccccc1,0,1
M_2c52c344fd60bee3,__ACYCLIC__,0,0
M_938a783c4e867ddf,c1ccccc1,0,1
M_f3defcbc31d4433b,c1ccccc1,0,1
M_8874294b389fe5a8,c1ccc(C(CCCN2CCNCC2)c2ccccc2)cc1,0,3
M_c2384e9da973ff26,c1ccccc1,1,1
M_24ad0cbe0d2b7651,O=c1cccc[nH]1,1,0
M_5c8a54201c4bc7d4,__ACYCLIC__,0,0
M_5e21df8293e67571,__ACYCLIC__,0,0
M_05ea1eb84a7c2028,__ACYCLIC__,0,0
M_9be51e2646887370,O=C(Cc1cscn1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12,0,3
M_1dd4664c4c3a0f16,c1ccc2c(CCCC3CCCO3)cccc2c1,0,3
M_2c945359903ab291,O=S1(=O)CCCc2ccsc21,0,2
M_88c39250da37c7cb,__ACYCLIC__,0,0
M_5294a884892d202c,O=C1CC2CC3Cc4ccccc4C(=O)C3C(=O)C2C(=O)C1C(=O)NCN1CCCC1,0,2
M_6f29a19c33efe45e,c1ncn(Cc2ccc3[nH]ccc3c2)n1,0,3
M_1f6e17f209ee6aef,__ACYCLIC__,0,0
M_4c5fdc6c3711c8f6,__ACYCLIC__,0,0
M_05f84c0bbdfc0ce2,__ACYCLIC__,0,0
M_f205082e7db34bae,__ACYCLIC__,0,0
M_1a0f38aa9bcb8cc0,__ACYCLIC__,0,0
M_670cc18c70aed028,__ACYCLIC__,0,0
M_43a652b0c3d383fe,__ACYCLIC__,0,0
M_02a8dd3c9491e916,c1ccc(OCCNCCCOc2cccc3[nH]c4ccccc4c23)cc1,1,0
M_8f916a73cc33ddf0,__ACYCLIC__,0,0
M_e21e211754b1aeb2,__ACYCLIC__,0,0
M_46f12e930a795b55,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,3
M_ebfee24e355bbf30,c1ccccc1,0,1
M_a9496f1543e11caf,__ACYCLIC__,0,0
M_8156b20c31aad004,__ACYCLIC__,0,0
M_8fd5ae884616dce6,__ACYCLIC__,0,0
M_28ecef7a946ddfe9,__ACYCLIC__,0,0
M_6ff913ae05f6c81d,O=S(=O)(NC1CCOCC1)c1ccc(Oc2ccccc2)cc1,0,2
M_c8d5d91e6b89bf26,c1cc(N2CCN(c3ncncn3)CC2)ncn1,0,2
M_8f7c4078dd4a71ee,__ACYCLIC__,0,0
M_b4518f61796109bc,c1ccc(Oc2ccccc2)cc1,1,3
M_d29de9b2993364ed,c1ccccc1,0,1
M_5cc1752eee86f9a8,c1ccccc1,0,1
M_c469def366502ecf,c1ccncc1,0,2
M_344de3e2c0e391cb,__ACYCLIC__,0,0
M_525c3e6cf97ebfc6,c1ccccc1,0,1
M_d19090d43acaa699,__ACYCLIC__,0,0
M_4262a2e02f37d7e9,c1ccccc1,0,1
M_6528f4a52810e589,c1ccccc1,1,1
M_5b0eb5248820b308,__ACYCLIC__,0,0
M_25e1330adbe7e7d7,c1ccccc1,0,1
M_56677d3718b623b2,__ACYCLIC__,0,0
M_c72d8472ed2ea4a4,C1CCC(N=NC2CCCCC2)CC1,0,2
M_8314e5765635885d,__ACYCLIC__,0,0
M_5f244278793e5b59,__ACYCLIC__,0,0
M_b8e892d12252db5f,c1ccccc1,0,1
M_9be2b68187176cbb,c1ccccc1,0,1
M_82faf8d356b022b2,__ACYCLIC__,0,0
M_6efeaf3e8d41c303,O=C(Nc1ccccc1)C1=COCCS1,0,2
M_715f52bb07c60f0b,c1ccc2ncccc2c1,1,2
M_3811f42d3c15ed32,O=c1cc(-c2ccccc2)oc2ccccc12,1,2
M_83377e909be9dfce,c1ccccc1,0,1
M_dba89c2f6ce6de6a,O=[PH]1NCCCO1,0,3
M_42afa455bb292a3f,__ACYCLIC__,0,0
M_dbb1ac6e5de73597,__ACYCLIC__,0,0
M_10e21bac6900ecd2,c1ccccc1,0,1
M_d104b6fa2b82b460,__ACYCLIC__,0,0
M_91f236c2326b51d4,c1ccncc1,0,2
M_1028eac395c8b0c6,O=C(OC1CCCCC1)c1ccccc1,1,2
M_da4da44919038f4e,O=C1C(=Cc2ccccc2)C2CCC1C2,1,3
M_b5f7cfdb631d7d2c,__ACYCLIC__,0,0
M_2afcedefb4dc1f3e,__ACYCLIC__,1,0
M_d3e3df8944c97149,c1ccccc1,0,1
M_10fa9f467d7eaad8,c1ccccc1,0,1
M_d4d91c72de0aa9c0,__ACYCLIC__,0,0
M_e00d9f33df0e463e,O=C1CCCCC1c1ccccc1,0,3
M_03c22ddfbd09877f,O=c1oc2ccccc2c2oc3ccccc3c12,1,2
M_0966702016c5bc7f,O=c1cc(-c2ccccc2)oc2ccccc12,1,2
M_0dd55e4f408730d4,O=c1cc(-c2ccccc2)oc2ccccc12,1,2
M_4b3b7293be6611de,O=C(CCc1ccccc1)c1ccccc1,1,0
M_100b848b82ac183c,c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,0,2
M_45942dc02313c903,c1ccccc1,0,1
M_e008fd7a03ff240f,O=C1CCCC(=O)N1,0,2
M_9c3a67922b68869e,__ACYCLIC__,0,0
M_61a08a9cc2df0bd2,__ACYCLIC__,0,0
M_fedafadede303ee5,c1ccc(NCc2cccs2)nc1,0,3
M_423f74f1f730e9fa,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,3
M_d107362c2f05cc05,c1ccc(Cn2ccnn2)cc1,0,3
M_cce6c97621b98bd0,c1ccccc1,0,1
M_a93c4d01bfd02f6a,c1ccccc1,0,1
M_5739f61cc7d468e7,C=C1N=C(c2ccccc2)OC1=O,0,3
M_08d922d318677af8,O=C(NCC1CCCN1)c1ccccc1,0,3
M_e988bbd41f52bfc8,O=C(OC1CC2CCC(C1)N2)c1ccccc1,0,3
M_7b03a0e1c37a50b7,__ACYCLIC__,0,0
M_4364ec585e7a5174,__ACYCLIC__,0,0
M_7a60201c12a9f84e,O=C1CCOC1,0,3
M_3b237019c51ae4ac,O=C1CCOC1=O,0,2
M_405fba9a7fc6ba05,c1ccc2ncccc2c1,1,2
M_d77cf3f7fb6a5c92,c1ccccc1,0,1
M_10889c001808f998,c1ccccc1,0,1
M_641f567b19ba2b21,c1ccccc1,0,1
M_4327769254185e74,c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3,0,3
M_1bf4a7808a9d5fb3,c1ccc2c(c1)NCCO2,0,3
M_cca82c1e8f43f7ed,__ACYCLIC__,0,0
M_6c20e777b174e2ea,__ACYCLIC__,0,0
M_428b5983d0f6750d,__ACYCLIC__,0,0
M_bdcc82727c8fb2d1,N=C(C(=O)NC1C(=O)N2C=C(CSc3nc(=O)c(=O)[nH][nH]3)CSC12)c1cscn1,0,2
M_a6cae4d7379e7c24,c1ccccc1,0,1
M_bf6d302dbe80828a,__ACYCLIC__,0,0
M_f3a305594c6489f1,O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCCO1)C2,1,0
M_6a67490953fb0e73,__ACYCLIC__,0,0
M_2fa14bece1fb81a6,c1ccccc1,0,1
M_447fdbc314fc08ff,__ACYCLIC__,0,0
M_c83047efa13f9cbb,c1ccccc1,0,1
M_b349a4b5ab354ac8,c1ccc(CNc2ccccn2)cc1,1,3
M_bce5f4a412d352bd,c1cc[nH+]cc1,0,2
M_62a0865f4969b8b1,c1ccncc1,0,2
M_2eec3ab47c7ff5f2,__ACYCLIC__,0,0
M_38a3bef446e9488e,__ACYCLIC__,0,0
M_4866f47fe52defd4,__ACYCLIC__,0,0
M_1f4d0c841fbc8488,__ACYCLIC__,0,0
M_0f7224070dd66649,__ACYCLIC__,0,0
M_6eeb46736cecae02,c1ccccc1,0,1
M_f431acfc0a2d0c7f,__ACYCLIC__,0,0
M_b630d5529918bed4,__ACYCLIC__,0,0
M_74968503caaffa25,c1ccncc1,0,2
M_4df6d51c6e2e9507,C1COCCN1,0,3
M_d6f213baa94a981e,__ACYCLIC__,0,0
M_b9de2ce737a7907d,c1ccncc1,0,2
M_c0de9eba324133c6,c1ccccc1,1,1
M_8eb276ceb9ae3906,c1ccc2cnncc2c1,0,2
M_a7e2c1f058336a4c,c1ccccc1,0,1
M_5c79ee66f568e97a,c1ccccc1,1,1
M_188a599d74416a70,c1ccccc1,0,1
M_3f5d5a797945beb3,c1ccccc1,0,1
M_10ce1c6816c15bb8,c1ccccc1,0,1
M_ccb76213a3c63fd1,__ACYCLIC__,0,0
M_8f2e183d6fbd70f0,c1ccccc1,0,1
M_a1f707f82387b083,__ACYCLIC__,0,0
M_663b9dcdcd49cdf9,c1ccccc1,0,1
M_b2bace2633f5fbf0,__ACYCLIC__,0,0
M_e0e0eb08de7f6d45,__ACYCLIC__,0,0
M_13d0612a3c55fd00,O=C(NCC1CCCN1)c1ccccc1,0,3
M_c81985d667bb4e97,__ACYCLIC__,0,0
M_3f071c205f5b7d73,c1ccccc1,0,1
M_c18d019b55b35de4,c1ccccc1,1,1
M_a6ee443f062e1c8a,O=S1(=O)c2ccccc2C(c2ccc3c(c2)OCO3)=CN1c1ccccc1,1,0
M_90490e490f658b23,c1ccc2c(N=Nc3cccc4ccccc34)cccc2c1,0,3
M_32d1123edfc7198a,c1ccccc1,1,1
M_5c53bff0dab03ced,c1ccccc1,0,1
M_00d461195d46fe69,__ACYCLIC__,0,0
M_10f959b19321a10e,S=c1cccc[nH]1,1,2
M_921f0a77b2051d27,__ACYCLIC__,0,0
M_73c26d65a26a0591,__ACYCLIC__,0,0
M_2284ab2d6683f1f6,__ACYCLIC__,0,0
M_0a2fa56bbbe5e352,__ACYCLIC__,0,0
M_90fb0b18746bbeaf,c1ccc2cc3ccccc3cc2c1,1,3
M_2f765c3305216845,O=C(NN1CCc2ccccc21)c1ccccc1,0,3
M_a455b828ed6fc0a1,__ACYCLIC__,0,0
M_32db284cf9ee9fc2,c1ccc(Cc2c[nH]cn2)cc1,0,2
M_3ec46d9ec2fff7f7,__ACYCLIC__,0,0
M_426cc39cd89204c8,c1ccccc1,0,1
M_02fd638fd1395c5d,c1ccc(-c2nc(-c3ccc[nH]3)sc2-c2ccccc2)cc1,0,3
M_567c729d99fb6216,c1ccccc1,0,1
M_1c7c0d74aa105b3a,c1ccccc1,0,1
M_7eb414577b7c5602,c1ccccc1,0,1
M_8a4b3aca89aa6911,c1ccccc1,0,1
M_714d8abb0e50edc4,O=C(Nc1ccccc1)Nc1ccc(Oc2ccncc2)cc1,1,2
M_285f1e2492368939,c1ccccc1,0,1
M_40f39f1e0f0ae305,c1ccccc1,0,1
M_875f626ad0cd5ba6,c1ccncc1,0,2
M_a2b07f78bfb8b4fb,O=C(OC1CCCCC1)c1ccccc1,0,2
M_abe6a8eadb8a9d64,__ACYCLIC__,0,0
M_da70315b1f6968c6,__ACYCLIC__,0,0
M_90b580cc034e55e9,c1ccccc1,1,1
M_1768fd8ddc6c82fd,__ACYCLIC__,0,0
M_10b091be48f37ff5,__ACYCLIC__,0,0
M_baae960eed4e457d,__ACYCLIC__,0,0
M_907c5669df359115,__ACYCLIC__,0,0
M_b91fe9e9e58e7001,__ACYCLIC__,0,0
M_27e968e3ea94a7ab,__ACYCLIC__,0,0
M_56ddc0a3c0c46c2f,c1ccccc1,0,1
M_75a3b262495b1918,c1ccc(-c2cscn2)cc1,1,2
M_6f1f10892d8245af,c1ccc(-c2cscn2)cc1,1,2
M_48cd04837d9e15fd,c1ccccc1,0,1
M_a64a232a02ba60bc,c1ccccc1,0,1
M_2455a10763d1e021,c1ccccc1,1,1
M_73a6c176e4f8f4dc,c1ccccc1,0,1
M_bf60968d3a093c21,c1ccccc1,0,1
M_b0ee9477e392ec9b,O=c1ccc2cc3ccoc3cc2o1,0,3
M_b58632b336170bd8,__ACYCLIC__,0,0
M_594ee09488265dd5,__ACYCLIC__,0,0
M_199dbe57ef4cefbe,c1ccccc1,0,1
M_de50a2e7ac45b23f,c1ccccc1,0,1
M_0e51f6835a74fcd2,O=C1NCc2cncn2-c2ccccc21,0,3
M_962877a008092020,__ACYCLIC__,0,0
M_efa1cb504ebb1b8e,__ACYCLIC__,0,0
M_86b776717e8750fc,__ACYCLIC__,0,0
M_3fb732184eefaf8b,__ACYCLIC__,0,0
M_a5d999932529d58e,__ACYCLIC__,0,0
M_b72cccfd9cc11d37,c1ncncn1,0,3
M_51bdd8e44e20a95b,c1ccccc1,0,1
M_7ba418a1d7908cb0,__ACYCLIC__,0,0
M_a2ae9b9177ddd101,c1ccc(Nc2ncccn2)cc1,0,3
M_60a59d438da934f1,c1ccccc1,0,1
M_f4e5bd9cddec9d0b,O=c1cccnn1-c1ccccc1,0,3
M_a37f90e4091b9b9e,__ACYCLIC__,0,0
M_2a264c290b6c238d,__ACYCLIC__,0,0
M_7d5bc0e5e1e2a5b4,__ACYCLIC__,0,0
M_4aba5e18899bcbd7,__ACYCLIC__,0,0
M_a400da01dbef528f,__ACYCLIC__,0,0
M_f1a0b280b076b52c,__ACYCLIC__,0,0
M_19ab030d9f70cf2c,c1ccc(-c2cncs2)cc1,0,3
M_ad0698c174d43577,c1ccccc1,0,1
M_8d5bc7f296df85bc,O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1CCOCC1,0,2
M_26e60eaf2e06db6a,c1ccccc1,0,1
M_868412a41d750609,__ACYCLIC__,0,0
M_524d12ecf06875ac,__ACYCLIC__,0,0
M_d90051f76ab1947d,__ACYCLIC__,0,0
M_5a1551e3c86a32a4,O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1,0,3
M_8422f4b85e43b1d3,O=c1cn[nH]c2cc3c(cc12)OCO3,0,2
M_225f15929c81667b,__ACYCLIC__,0,0
M_65633b64a7c04dfd,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,1,2
M_ebee02af874e044b,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,0,2
M_5b8a353f922279ef,__ACYCLIC__,0,0
M_c402a4f69a26a14c,c1ccccc1,0,1
M_ab99e763c249dbbf,c1ccc2[s+]c3ccccc3nc2c1,1,0
M_d9bd03cc379a5ac3,c1ccccc1,0,1
M_c2d70d53fb049a87,__ACYCLIC__,0,0
M_151d3510cab0a9f9,c1ccc(C2(C3CCCCC3)OCC(C[NH+]3CCCCC3)O2)cc1,0,3
M_ec8137cfb82e4a19,__ACYCLIC__,0,0
M_3aa7b391169acd43,c1ccc(CNCCC(c2ccccc2)c2ccccc2)cc1,1,2
M_6737d103003489e0,c1ccccc1,0,1
M_f128b36d57e41698,__ACYCLIC__,0,0
M_549ebd7115a73ff2,C(=Cc1ccccc1)c1ccccc1,0,3
M_d18311a51b429b6d,__ACYCLIC__,0,0
M_8733fcc2c53c7d37,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,3
M_7874cac2a4dd7514,c1ccccc1,0,1
M_f55f275de31bf636,c1ccc2ncccc2c1,1,2
M_6bd360e424f65525,c1ccc2c(c1)CC1NCCC23CCCCC13,0,3
M_61ae95a8abb0cc26,c1ccccc1,0,1
M_676b9e847c61965f,__ACYCLIC__,0,0
M_d1dc6708cf489d13,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,1,0
M_10bb24efdf4ce649,c1ccccc1,1,1
M_8bdf7fbc9f6825c0,O=c1cc[nH]n1-c1ccccc1,0,2
M_08c6ce441be6a883,__ACYCLIC__,0,0
M_4e668a15dbfb99ce,__ACYCLIC__,0,0
M_a25310c7027dba6a,C1CCCNCCC1,0,2
M_30329acf5d1e81e8,c1ccccc1,0,1
M_aae0ab0ae404760e,c1ccccc1,0,1
M_30f06103298539cd,__ACYCLIC__,0,0
M_8cc0fb0dfec46a0d,__ACYCLIC__,0,0
M_39540f42f16b164a,__ACYCLIC__,0,0
M_65bdcf59ad42d5c2,__ACYCLIC__,0,0
M_cb1d70666e2c2f11,c1ccccc1,0,1
M_231769177ee8b7f1,__ACYCLIC__,0,0
M_763051b4ed814c18,O=C1CC(c2ccccc2)C(=O)N1,0,2
M_3c63fbb7edfac8c0,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1,1,2
M_ef2fcf81f9f28f74,c1ccccc1,0,1
M_900961b259ed72be,c1ccc(-c2ccccc2)cc1,1,2
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M_fe10ea03fb6fa90b,c1ccccc1,0,1
M_4562ff1b6cba63fa,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,3
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M_45aebed1017d81f7,c1ccccc1,0,1
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M_eba430b0aa0b6340,c1ccccc1,0,1
M_9c68e50dd14470e0,O=C(OCc1coc(Cc2ccccc2)c1)C1CC1,0,3
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M_3523cbba93cdc57f,c1ccc(Oc2ccccc2)cc1,0,3
M_4fd704eff77b19cc,c1ccccc1,0,1
M_018e33ad39ad5d5d,C=c1ccc2c(c1)N1CC3NC3C1C=2,0,3
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M_a0f41378ea956978,c1ccccc1,0,1
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M_95bdfc6f1c4647b8,c1ccccc1,1,1
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M_c87505c7f294f742,c1ccccc1,0,1
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M_5e5903a10755b4bd,O=C(C1C(c2ccccc2)c2ccccc2N1S(=O)(=O)c1ccccc1)N1CCCC1,0,2
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M_c6783a47fe06e7a4,c1ccccc1,1,1
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M_51925b72addd2a11,c1ccccc1,0,1
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M_1fefc03d55d2b1e4,c1ccccc1,0,1
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M_45b4bf14191c6d24,c1ccccc1,1,1
M_3a800cc19c077657,c1ccccc1,0,1
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M_3634243250e1e93d,c1ccccc1,0,1
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M_e379644c641a0e7c,c1ccccc1,0,1
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M_f3096c440b010109,c1ccccc1,0,1
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M_f7d99d6ff9a5fb03,c1ccccc1,0,1
M_44d39b6d3ea73ac7,c1ncncn1,0,3
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M_0ce23c92eaec715b,c1ccccc1,0,1
M_d77334497c94c3b2,c1ccc2c(c1)OCC(C1=NCCN1)O2,1,3
M_699efc6f5c590d77,c1ccccc1,0,1
M_3e4b0c38c64a169f,c1ccc(CNc2ncnc3c2ncn3C2CCCO2)cc1,0,3
M_3b701962f33aed07,c1ccc2c(c1)ccc1ccc3c(c12)OCO3,1,0
M_294c481ac180e7a7,c1ccccc1,0,1
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M_659443d97d7474a1,c1ccccc1,0,1
M_d290530043b6f115,c1ccccc1,0,1
M_380e74a444818b80,c1ccccc1,0,1
M_ab247e8accb708af,c1ccccc1,0,1
M_606c2bcb02f9ae8b,O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1,0,3
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M_5c275659c22f20c0,c1ccccc1,0,1
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M_d9816eeec9695d9f,c1ccccc1,1,1
M_7f5d32a02de5511e,c1ccccc1,0,1
M_a2cf247e5befc591,c1ccccc1,0,1
M_2c566d2ca3e98c6b,__ACYCLIC__,0,0
M_5de504aeb753baee,c1cscn1,0,3
M_aebe9e87c871fc7e,c1ccccc1,0,1
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M_39f5a9f6d46165b8,c1ccccc1,0,1
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M_6489eb6a7cf572a9,c1ccc(CCCNCCc2ccccc2)cc1,0,2
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M_235feb86018f431b,c1ccc2cc3ccccc3cc2c1,1,3
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M_12ff41f3abe227d4,c1ccccc1,0,1
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M_7ab98b21d7768767,c1ccccc1,0,1
M_8bc30c8c9623a00e,O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4,1,2
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M_1b374cc7757f91c0,c1ccc([SiH2]c2ccccc2)cc1,1,2
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M_fb515519f2684933,O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc2nc1-3,1,2
M_46ef93c8bb5cf785,c1ccccc1,0,1
M_6864a1f37539a9ea,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1,1,3
M_4fb5a694f537eaa6,c1ccc2ncccc2c1,0,2
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M_2d028c8124acf2ff,c1ccc(-c2cscn2)cc1,1,2
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M_c9ba49f8e5c7b1af,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,1,2
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M_4386a35d0c4c0259,c1ccccc1,0,1
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M_87c43cfe895b099d,c1ccccc1,0,1
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M_3c59cef35fef4dff,C=C1CCCCC1=O,0,2
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M_98be3a855f8beac0,O=C1CCN(c2ccccc2)N1,0,2
M_8cd5eef90e347131,c1ccccc1,0,1
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M_fc57b0c76be0dce3,c1ccc(-c2ccccc2)cc1,1,2
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M_dd5b0229099dcd74,c1ccccc1,0,1
M_ddc2ea0628890f77,c1ccccc1,0,1
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M_249cb95cb017895c,c1ccc(Oc2ccccc2)cc1,1,3
M_88661e68b4a234cd,c1ccccc1,1,1
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M_34cab2c18efe63ab,c1ccccc1,0,1
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M_8d64dd27a4ae730e,C1COCCN1,0,3
M_90f380b99d5d4419,O=S1(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,3
M_d58c76073f5aad04,C(=C1CCCC1Cn1cncn1)c1ccccc1,0,2
M_a04f3ef98739bf8d,c1ccccc1,1,1
M_de94a081ecbd4cd4,C(CC[NH+]1CCCC1)CC[NH+]1CCCC1,0,3
M_7946dde165e4e57d,c1ccccc1,0,1
M_053accecde5f2d9a,c1ccccc1,0,1
M_7852ddab919c5631,O=[PH]1NCCCO1,0,3
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M_b6dbd4e9871e29db,C=C1CCC2CC1C2,0,2
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M_3c893b2794b6ab16,c1ccccc1,0,1
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M_fd5f8c81f7116884,c1ccc(-c2ccccc2)cc1,0,2
M_138f1f0516c7a961,__ACYCLIC__,0,0
M_81bd2dfd5befd457,c1ccccc1,0,1
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M_2c050b69cb35f7ea,c1csc(C2(N3CCCCC3)CCCCC2)c1,0,3
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M_c61d1efd349614d5,c1ccc2c(c1)OCCO2,0,2
M_688656312d7625c6,c1ccc(-c2ccccc2)cc1,0,2
M_cf4bb6c636110dc6,c1ccccc1,0,1
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M_8c3ff5dffd5348a4,c1ccccc1,0,1
M_8a94d538e0d10e30,c1ccccc1,0,1
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M_80a3a09243e37973,c1ccccc1,0,1
M_26c52a96cfe834d9,c1ccccc1,0,1
M_8668dff2dd77aa2f,O=c1ccc2cc3ccoc3cc2o1,0,3
M_4d7579b1924ddda9,c1ccccc1,0,1
M_5d7e75512d97a11d,C=C1CC2CCCC2C2CC=C3CC(=O)CCC3C12,0,3
M_ea1b4c6bade389e8,O=c1[nH]cnc2[nH]cnc12,0,3
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M_bcedc582b9c4b941,c1ccccc1,0,1
M_cd531aef814fec66,O=C1CC2CC2C1,0,2
M_941b90516c4f66f7,__ACYCLIC__,0,0
M_e81b776ccb59056c,c1ccc2c(c1)CCCC2,1,3
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M_4a290c861aa7f7ef,c1ccccc1,0,1
M_7cc102c02be4958d,c1ccc(CCOc2ccccc2)cc1,0,2
M_24f9c487b37bcbf0,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,3
M_17c4bf9de11abef7,__ACYCLIC__,0,0
M_03399ba4a8b39d08,c1ccccc1,0,1
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M_ffb8075f0c06e5d5,c1ccccc1,0,1
M_413195e62e2e740f,c1ccccc1,0,1
M_93ef6da52be26bc0,c1ccccc1,1,1
M_a6acadece4e5db3a,__ACYCLIC__,0,0
M_925cc411b0c3e141,__ACYCLIC__,0,0
M_7d1fb071c56f4703,c1ccc(Oc2ccccc2)cc1,0,3
M_aefccc5f44763b81,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,3
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M_ab53972a2bf1bcf3,c1ncncn1,0,3
M_3d8ffda18fb0cf34,c1ccccc1,0,1
M_a29362cd120c3cd3,c1ccccc1,0,1
M_d75fcb7323062ed1,c1ccc(C2CCCCC2)cc1,0,3
M_a3f828c8c1022f3b,__ACYCLIC__,0,0
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M_1acff58aa4cc6018,c1ccccc1,0,1
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M_ede2c1ddf05ae6ab,c1ccc2ncccc2c1,1,2
M_9be369de82144f44,c1ccccc1,0,1
M_673e5cb95d9ad691,c1ccccc1,0,1
M_e4dc0eada9af64df,O=C1CCCCCN1,0,2
M_867b4c6378a6d35d,c1ccccc1,0,1
M_2643958d2c17d7af,__ACYCLIC__,0,0
M_a053f9c8460a6844,c1ccc2c(c1)CCO2,0,3
M_f13d009d58239918,c1ccccc1,0,1
M_5bd0a71b2249ecd2,c1ccccc1,1,1
M_d629abbf25d3cd0f,__ACYCLIC__,1,0
M_fdecc63741126be0,O=C1CCCC(OC2CCC(OC3CCCCO3)CO2)CCCCC=CC=CCCO1,0,2
M_129259ef446bca39,c1ccccc1,0,1
M_6077e0f921b4831a,O=C1CCC(c2ccccc2)=NN1,0,2
M_dd366f2795eefed3,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccccc1,1,2
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M_fa4ce0add8158ba8,c1ccccc1,0,1
M_5f299dacf2032db2,c1ccc2c(c1)ccc1ccccc12,1,2
M_a1f814b8da9a7e8d,c1ccccc1,1,1
M_3244c396dd9d6ef8,[N+]=C1C=CC(=C(c2ccccc2)c2cccc3ccccc23)C=C1,0,2
M_821e28052f16ee8f,O=C(OCCc1ccccc1)c1ccccc1,0,2
M_258e419a5c090d8c,C1CC2OCOC2O1,0,2
M_6126230b8ff02606,c1ccccc1,0,1
M_33a857c11a83d158,__ACYCLIC__,0,0
M_4eb1ac69da1144ef,c1ncc2c(n1)CC1CCCNC1C2,0,2
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M_b1cef776bea87f25,c1ccccc1,0,1
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M_69bbf7af75c7cd00,c1ccccc1,0,1
M_ec09b9d1e20f291f,__ACYCLIC__,0,0
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M_d25a14ea120ca7ba,c1ccc2ncccc2c1,0,2
M_11a018309ce023b7,__ACYCLIC__,0,0
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M_45c621eca1688346,c1ccccc1,0,1
M_9cbfda3221f5c68a,c1ccc(Oc2ccccc2)cc1,1,3
M_e8e1b5299b8c753e,O=C1NC(=O)C(c2ccccc2)N1,0,3
M_3f53fcefd251a412,O=C1C=CC(=O)O1,0,2
M_36f3c083342a5fbe,c1ccccc1,0,1
M_ef3ecf7ffcdef2a9,c1ncncn1,0,3
M_a82fc79a6183047c,O=S1(=O)CCCO1,0,3
M_8c6911f8b19518ea,__ACYCLIC__,0,0
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M_85776994fbfa3562,O=C(c1ccc2[nH]cnc2c1)c1cccs1,1,3
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M_c31388593dee8da9,c1ccccc1,0,1
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M_db9e8b7acc2922d1,c1ccccc1,0,1
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M_3b7d82e198f74be7,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccccc43)CC2)N1,1,0
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M_ac6ab5de78b51f8e,c1ccccc1,0,1
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M_e9f6d6c1b30482c4,c1ccc2cc3c(ccc4ccccc43)cc2c1,1,0
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M_c080dc3d5f5ca095,c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2,1,3
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M_91e5d8f5dcb34177,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,3
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M_18984f27d45dafb0,c1ccc2ncccc2c1,1,2
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M_266f79f0092b8a0b,c1ccccc1,0,1
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M_474405248012a0ce,c1ccc(Cc2cncnc2)cc1,0,2
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M_b755fd509ad8611f,c1ccccc1,0,1
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M_a3f641612206d994,c1ccccc1,0,1
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M_7c0c1991e3ae56da,c1ccccc1,0,1
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M_9103e594c120bb85,c1ccccc1,0,1
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M_131f27f98184b13f,c1ccccc1,1,1
M_6ff2d8fb60c8a118,c1ccccc1,0,1
M_f8752d9c1bcd02c2,__ACYCLIC__,0,0
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M_30cb0f7d09ffa636,c1ccccc1,0,1
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M_a6bce2870fa25676,c1ccccc1,0,1
M_34cfcea8cc2421f7,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,3
M_b7b0586c02f77202,c1ccc2c(-c3c4ccccc4cc4c(OC5CCCCO5)cccc34)c3cccc(OC4CCCCO4)c3cc2c1,0,3
M_4142271fa4fcb3e6,__ACYCLIC__,0,0
M_a0fed1dee1cc886b,c1ccc(Cc2cncnc2)cc1,0,2
M_6f2b7053d35f9178,O=c1ccc2cc3ccoc3cc2o1,0,3
M_52dc15d59092aec9,__ACYCLIC__,0,0
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M_d57fa3e8a552681c,__ACYCLIC__,0,0
M_26cfcda97913e5dd,__ACYCLIC__,0,0
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M_6bfd1c3c84be32fe,__ACYCLIC__,0,0
M_1a3338eedd6bb9d8,c1ccccc1,0,1
M_49aad897fd23a2db,__ACYCLIC__,0,0
M_14a8d3f67fdcf457,c1ccccc1,1,1
M_5cb5687ef80b6b7f,c1ccccc1,0,1
M_401695dc61192ba9,c1ccc(C2CCCC2)cc1,1,0
M_15b26a67a8f7da4a,c1ccccc1,0,1
M_f2e6e4d5d6399f4b,c1ccccc1,0,1
M_d3c3022298f0a342,__ACYCLIC__,0,0
M_ea96a7adece08c48,C1CCCNCC1,0,2
M_ab32e7fa06a3f265,__ACYCLIC__,0,0
M_e1504aae8468c2cc,O=C(NCc1cccnc1)Nc1ccccc1,1,3
M_68d692f5408f8eb9,c1ccccc1,0,1
M_1129829cbbc88b8c,c1ccccc1,0,1
M_4e6286adbd89c7cf,__ACYCLIC__,1,0
M_0937098a5395472b,__ACYCLIC__,0,0
M_349682f56c5ffcef,C=C1CCC=CCCC2CCC12,0,2
M_bc29eb84366ffc8c,__ACYCLIC__,0,0
M_3f6259f229fbe6a8,__ACYCLIC__,0,0
M_8b2e7af1febea1f3,__ACYCLIC__,0,0
M_581b7efd3dcd0e08,__ACYCLIC__,0,0
M_11b73c69ce386cd9,c1ccccc1,0,1
M_280e1ddff7d22e01,c1ccncc1,0,2
M_7f36723ecdf9917a,c1ccncc1,0,2
M_528aa88ae1ee2098,c1ccncc1,0,2
M_9d197f30eecc8966,__ACYCLIC__,0,0
M_5939f1c3ee25735f,__ACYCLIC__,0,0
M_d864da5ff8bf0054,__ACYCLIC__,0,0
M_cebfc6ddc7951a4d,__ACYCLIC__,0,0
M_8e3f94d03eae3629,c1ccccc1,1,1
M_fec1f0b2303a4866,c1ccccc1,1,1
M_f62afb2090ee81ee,c1ccc(C2(c3ccccc3)CC3CC2C2CCCC32)cc1,1,2
M_86ea49450f3b5c58,c1ccccc1,0,1
M_a39566cb84343894,__ACYCLIC__,0,0
M_c159c203d6b952a1,O=c1nc[nH]c(=O)n1C1CCCCC1,0,2
M_721c599f22287311,c1ccccc1,0,1
M_084a781e27c1e907,O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21,0,3
M_ae0fc1b8731dc1b1,c1ccc(CCCNCCc2ccccc2)cc1,0,2
M_86a184e2b0f431e4,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,3
M_c50a026a700eed75,c1ccncc1,0,2
M_21604ac3038285ec,c1cscn1,0,3
M_927de34393635b25,c1cscn1,0,3
M_ddc38b32c9447b9d,C=C1CC2C(CCC3C(=O)CCC32)C2C=CC(=O)C=C12,0,3
M_5394ef3e49363fb7,O=C(COc1ccccc1)OCCn1cnc2[nH]c(=O)[nH]c(=O)c21,0,2
M_a0d3a194494e9054,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,3
M_4fcb71b890dec3da,c1ccccc1,1,1
M_e093447e70f28cd9,c1ccccc1,0,1
M_03ca6bd306c3de7b,O=C1OCCO1,0,2
M_a9de5eb9f55b8bab,__ACYCLIC__,0,0
M_4f569b10668599a0,__ACYCLIC__,0,0
M_61c2c8446b5dd53b,c1ccc2ocnc2c1,0,3
M_942369baf9634a44,c1ccc2ncccc2c1,0,2
M_7eb061c59652cbf8,c1ccccc1,0,1
M_52d4251c2c44cae1,__ACYCLIC__,0,0
M_240777ecb215da24,c1ccccc1,1,1
M_c21cb18ec7199e1a,c1ccccc1,1,1
M_acdcb5e5ac40be7e,c1ccccc1,0,1
M_3f89d5eaf2942cff,__ACYCLIC__,0,0
M_ee669d529d82c7ee,c1ccccc1,0,1
M_d30dbd3a7550cb18,O=S(=O)(Nc1nc2ccncn2n1)c1ccccc1,0,2
M_ec36fd9b8549975e,__ACYCLIC__,0,0
M_c39d76f4624d5665,__ACYCLIC__,0,0
M_ba1e0a5e461a5360,__ACYCLIC__,0,0
M_48762ae38224af77,c1ccncc1,0,2
M_c664efe74c39e098,c1ccncc1,0,2
M_793286ade81890c8,c1ccncc1,0,2
M_4e1479020882ce00,__ACYCLIC__,0,0
M_52a5ecee39d93b5b,__ACYCLIC__,0,0
M_38a033fb2b7e6ab2,__ACYCLIC__,0,0
M_2138bbf721d519d8,c1cc[nH]c1,0,3
M_18cebd82138a164f,c1ccccc1,0,1
M_fda2adbeb170ba68,O=C(OCCOC(=O)c1ccccc1)c1ccccc1,0,2
M_0cb9b2f82f52384c,c1ccccc1,0,1
M_012cd19ac4fdbdfc,__ACYCLIC__,0,0
M_98b5c9a09a9c9ff4,c1ccccc1,0,1
M_c0e54fbd3831cab1,C1COCCN1,0,3
M_2022752d6b4ee5b2,c1ccccc1,0,1
M_157d912cb19c3a79,c1ccccc1,0,1
M_c388e55219dce9a1,c1ccccc1,0,1
M_0b662b81d7868813,__ACYCLIC__,0,0
M_d1cf7fb693b553ee,__ACYCLIC__,0,0
M_6306e01f0ddc3510,__ACYCLIC__,0,0
M_c058bc5eacfa15ef,c1ccccc1,0,1
M_32dcd9406d46ddfe,O=C1NC(c2ccccc2)c2ccccc21,0,2
M_f246e3c83ad9b370,O=c1cc2oc3ccccc3nc-2c2c(=O)cc[nH]c12,1,2
M_4da888fa41838470,C(=Cc1ccccc1)c1ccccc1,0,3
M_e6de8ff3031fbaa7,__ACYCLIC__,0,0
M_ba32f470de57593d,c1ccccc1,0,1
M_a7aea03dd83d5ed3,c1cc2ccc3cccc4ccc(c1)c2c34,1,3
M_a509c674233c7c92,c1ccc2ncccc2c1,0,2
M_526edb290224bb36,c1cscn1,0,3
M_465fa3749614a9cf,c1ccccc1,0,1
M_f2c5dabdfb1ae631,c1ccccc1,0,1
M_15d48cd72ef4abd9,C(=Cc1nc(C2CCC2)cs1)c1ccccc1,1,0
M_9fa8497aab608119,O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1,1,2
M_84c1a1774fc72d02,c1ccc2[nH]ccc2c1,0,3
M_c7ed3a416341a6a1,__ACYCLIC__,0,0
M_756e941070b60915,__ACYCLIC__,0,0
M_014fb2adf5362b93,__ACYCLIC__,0,0
M_3ed936c1cf55e912,c1ccccc1,0,1
M_d331c0e7513c5c46,c1ccccc1,0,1
M_27423c3773b306d7,__ACYCLIC__,0,0
M_73420d6db52811ab,__ACYCLIC__,0,0
M_682ae7acb2eb40b9,c1ccccc1,0,1
M_b2fb2fef326d6328,c1ccccc1,0,1
M_01c00b439d2164f8,O=S(=O)(c1ccccc1)c1ccccc1,0,2
M_8a1561fbc50cfbcb,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12,1,0
M_3047a507d0233182,O=C(Cc1ccccc1)NCc1ccccc1N1CCCCC1,0,3
M_6f5cf68df9d61c92,O=C(NCC1CCCN1)c1ccccc1,1,3
M_6edbc3d968c08b06,__ACYCLIC__,0,0
M_6038390e6ed1051d,__ACYCLIC__,0,0
M_6e4089e17d30a446,__ACYCLIC__,0,0
M_9fc7369193d89934,__ACYCLIC__,0,0
M_8409afb5dfb2fc70,c1ccccc1,0,1
M_207f309c76a821d3,O=C1CCCO1,0,2
M_87c36ad3f07eb0e0,c1ccccc1,0,1
M_b0bf8f2a449878ff,__ACYCLIC__,0,0
M_f64bfe3eb818db89,c1ccccc1,0,1
M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,2
M_c1207e83adc97ce1,c1ccccc1,0,1
M_0688bcdda7866903,c1ccc(Oc2ccccc2)cc1,1,3
M_52c9feac8738ff8d,__ACYCLIC__,0,0
M_9581bbec867a175b,__ACYCLIC__,0,0
M_0e8a5ebce8cee5b9,c1ccccc1,0,1
M_d069fb988e2e8652,c1ccncc1,0,2
M_fd8ca9fab05d5939,c1ccccc1,0,1
M_ce56cc83b52a65d6,C1COCCN1,0,3
M_d968af3b7b182b7e,c1cc[nH+]cc1,0,2
M_6508d9ac8e505a01,O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12,0,2
M_60410873561b8887,O=C(Nc1ccccc1)Nc1nc2ccccc2s1,1,2
M_ebe7696cde12fc93,c1ccccc1,0,1
M_6f5eae0300dc13b2,O=C(Nc1nccs1)c1cccs1,1,3
M_f2fa28551043e655,__ACYCLIC__,0,0
M_30d2b00154a6993b,c1ccc(CNC2CCNc3ccccc32)cc1,1,2
M_802a85d881c40de9,c1ccc(CCNCCc2cscn2)cc1,0,3
M_caefb483801cc9b3,c1cc(Sc2ccc(-n3ccnc3)cc2)cc(C2CCOCC2)c1,0,3
M_c994275595686f89,c1ccccc1,1,1
M_1214e47c791bd152,__ACYCLIC__,0,0
M_b301593dc62dba07,c1ccccc1,0,1
M_0c8bb5ffadce070d,__ACYCLIC__,0,0
M_182dcdc516a7ac20,c1ccc2c[nH+]ccc2c1,1,2
M_5bc59cee9ac85a26,__ACYCLIC__,0,0
M_4130d28545d1c245,__ACYCLIC__,0,0
M_cb9cc56561229a8c,c1ccccc1,0,1
M_156a021b8c758028,__ACYCLIC__,0,0
M_fe7a2b3a233885ed,__ACYCLIC__,0,0
M_a926579096e31872,c1ccccc1,0,1
M_6471a9bff308d413,__ACYCLIC__,0,0
M_ef92c7ba90ff70eb,c1ccccc1,0,1
M_59ced1f44474f277,__ACYCLIC__,0,0
M_aaf3cbd52bafc2fb,c1ccccc1,0,1
M_d620ba0283a96660,__ACYCLIC__,0,0
M_cc7ff821e794b5d8,c1ccccc1,0,1
M_2db4f1ddfd4c0dc8,c1ccccc1,0,1
M_e9583f0452f8f468,__ACYCLIC__,0,0
M_e4114801a8fb3dec,C1CCc2nnnn2CC1,0,2
M_60dc7695d54117a4,c1ccc(OCCN2CCCCC2)cc1,0,3
M_390b292ea15e59dd,c1ccc(-c2nccc3ccccc23)cc1,0,2
M_dfd68c12db102d38,c1ccncc1,0,2
M_2bb47efa1c00d23d,__ACYCLIC__,0,0
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M_864a8b1cc87098b3,__ACYCLIC__,0,0
M_0a3683626fb0595a,O=C(Nc1ccccc1)Nc1ccccc1,1,3
M_c2902c8400002e5e,__ACYCLIC__,0,0
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M_4a00c6b3f0e780bf,__ACYCLIC__,0,0
M_69f42916e639ef2c,c1ccccc1,0,1
M_073f963e5bb64139,__ACYCLIC__,0,0
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M_1ff0292735304578,O=C1CCCc2ccccc21,0,2
M_8f5b9ecbb2c14509,C1CCC2C(C1)CCC1C3CCCC3CCC21,1,3
M_9de226c3be91a310,O=c1nccc[nH]1,0,3
M_3198af504b654df0,c1ccc(-c2csc(-c3ccccc3)n2)cc1,1,2
M_85dd5fda68afdddc,c1ccncc1,0,2
M_f5db50d62d95586c,__ACYCLIC__,0,0
M_f34a7af35f20b8c4,S=c1[nH]c2ccccc2s1,1,2
M_8c989074bc36c962,c1ccccc1,0,1
M_cfad5bc1fc79be06,c1ncncn1,0,3
M_ed9cd48f30996ba8,__ACYCLIC__,0,0
M_4210468a2d7e0e00,__ACYCLIC__,0,0
M_8706b382457f9598,__ACYCLIC__,0,0
M_6f2d747cc11c306a,O=c1cc[nH]n1-c1ccccc1,0,2
M_cb6998a250fcc77f,c1ccccc1,0,1
M_e89f634788003381,__ACYCLIC__,0,0
M_d65c238e82da16af,c1ccc2c(c1)ccc1ccccc12,1,2
M_a4a7fb129ee696ab,c1ccccc1,1,1
M_3687f4fb15ba3d75,O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1,0,3
M_d7fd9b3b544e481c,c1ccc(Oc2ccccc2)cc1,0,3
M_ef3cbfc094c47e96,__ACYCLIC__,0,0
M_94ba12d9c0be9441,O=C(CCC(=O)OC1CCCCC1)OC1CCCCC1,0,2
M_44f54add4aa773f8,__ACYCLIC__,0,0
M_1c83d4e4f6f97f48,__ACYCLIC__,0,0
M_6452039f6291bfd0,__ACYCLIC__,0,0
M_fa1febe12dcf96c7,__ACYCLIC__,0,0
M_e0d3842da5b36aa7,O=C(Nn1ccc2ccccc21)c1cnc(-c2ccccn2)nc1,0,3
M_d333c60fe417c342,__ACYCLIC__,0,0
M_6fcdbfb15840c1ec,c1ccccc1,0,1
M_504d77dd415dc793,c1ccccc1,0,1
M_24c8c6029b3e088f,__ACYCLIC__,0,0
M_312c31415486d4e8,C1OC2COC3OCOC3C2O1,0,2
M_1161ec04d8053910,c1ccccc1,0,1
M_1230b9c8b252f8e9,O=C(OC1C[NH+]2CCC1CC2)C(c1ccccc1)c1ccccc1,0,2
M_afb9184c6875164d,c1ccc2ncccc2c1,1,2
M_19a710f78809a15a,c1ccccc1,0,1
M_c113f5faa94410e3,__ACYCLIC__,0,0
M_ae0e5c360ace485a,c1ccccc1,0,1
M_98f437fda6a7a1cb,C=C1CC2CCC1C2,1,2
M_8177f0888bc2cf72,O=S(=O)(Nc1nccs1)c1ccccc1,0,2
M_5bdf773e4226f051,c1ccccc1,0,1
M_90879436de220b53,__ACYCLIC__,0,0
M_a409247b38b29646,__ACYCLIC__,0,0
M_e518b966af1d9da8,c1ccccc1,1,1
M_da6ae5fe9b42cc96,O=S(=O)(Nc1ccccc1)c1ccccc1,1,2
M_4107fed2c7135a9d,__ACYCLIC__,0,0
M_40f8d3ff8f5753a3,c1ccccc1,0,1
M_27f10337b2d48b94,c1ccccc1,0,1
M_9f45431cced352b6,__ACYCLIC__,0,0
M_50311932283a5d06,c1ccccc1,0,1
M_31265dd1c445bab4,c1ccccc1,0,1
M_cc663b3764c00cb5,__ACYCLIC__,0,0
M_0f561635b7e9cad5,O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,2
M_2e78e4da99bd69d9,c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,1,2
M_a4d3056923b33309,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,3
M_e95d4293f7d53ed1,__ACYCLIC__,0,0
M_da2ee699dc10dec3,__ACYCLIC__,0,0
M_6970ea7757ae5ecd,O=c1[nH][nH]c(=O)c2ccccc12,0,2
M_b5bc3c2f7ca3b2ee,__ACYCLIC__,0,0
M_3abe1a990aa4b599,__ACYCLIC__,0,0
M_f2ea1a61be3e7a75,c1ccccc1,1,1
M_ad2e64dffedc6a11,__ACYCLIC__,0,0
M_05c07e7782df764d,__ACYCLIC__,0,0
M_2a8bc36cbb493a87,c1cscn1,0,3
M_16d75f66e86c4481,__ACYCLIC__,0,0
M_18dfbeebe58608ac,c1ccccc1,1,1
M_28c3efa414f89223,c1ccc(C[NH2+]CCOCCOc2ccccc2)cc1,1,0
M_38f3ba14471f59bb,c1ccccc1,0,1
M_5219c568bbfa8821,c1ccccc1,0,1
M_d3d6eae8c36d171e,N=c1[nH]ncs1,0,2
M_46dd9cd64c12d9b5,c1ccccc1,0,1
M_78b1ad6667759d86,__ACYCLIC__,0,0
M_0926443ef617a2ca,c1ccccc1,1,1
M_539cbdc1843c13c2,__ACYCLIC__,0,0
M_17653827200fa5c2,c1ccccc1,0,1
M_0ddecbd0bfbd93de,c1ccccc1,0,1
M_c2c0df9e89b8a7d3,c1ccccc1,1,1
M_d06390cfc35f7375,__ACYCLIC__,0,0
M_b6723bd9c5f60d19,c1ccccc1,0,1
M_53a8199aaee4e126,O=C1CCN(c2ccccc2)N1,0,2
M_30aeb0d583a4b9b8,O=C1c2ccccc2Cc2ccccc21,1,0
M_522b223039d733fc,c1ccccc1,0,1
M_82d2fe6f764dcf4f,c1ccccc1,0,1
M_3c55cf5b66001c82,__ACYCLIC__,0,0
M_291b3eeacfce5f2c,__ACYCLIC__,0,0
M_b50ec532dcd59609,__ACYCLIC__,0,0
M_d398c4893b3a70ad,O=C(Nc1ccccc1)c1cnoc1,1,3
M_b947747a5609bcfe,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,3
M_cff0c8d4372f02c1,N=C(C(=O)NC1C(=O)N2C=C(CSC(=O)c3ccco3)CSC12)c1cscn1,0,3
M_8c4f82ab5d4d1502,__ACYCLIC__,0,0
M_c5b7f3881949452b,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,0,2
M_4ea8a84eba349dce,c1ccccc1,0,1
M_ba8be2773fe52e01,C(=Cc1ccncc1)c1ccccc1,1,0
M_195b0696c71c41fa,__ACYCLIC__,0,0
M_4f763947b136feb8,c1ccccc1,0,1
M_20b0688b5100af7f,c1ccccc1,0,1
M_bba74c38626cfccc,c1ccccc1,0,1
M_2deb43adabdf36e2,c1ccccc1,0,1
M_61a8fa213974c15c,C1CC2CCC1O2,0,3
M_6f2723925ee808cd,__ACYCLIC__,0,0
M_61ed3c316fd6afb6,__ACYCLIC__,0,0
M_5d66c8a4e5a17944,__ACYCLIC__,0,0
M_8fbf0cfb4a436756,__ACYCLIC__,0,0
M_874e50eba4598358,__ACYCLIC__,0,0
M_d92c52b2256ace9f,c1ccccc1,1,1
M_2629d322a21b87d0,__ACYCLIC__,0,0
M_da2763cf0195291d,__ACYCLIC__,0,0
M_a020ff6fe6020ee3,c1ccccc1,0,1
M_ef0f6f2585fe5726,__ACYCLIC__,0,0
M_4f501be8fcbeaa77,__ACYCLIC__,0,0
M_b6f68a1d30cf15d2,__ACYCLIC__,0,0
M_4edcfe107345c26e,O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1,1,2
M_5d3e1a462960cc7e,c1ccc(C2(c3ccccc3)OCC(C[NH+]3CCCCC3)O2)cc1,0,3
M_e6039cf24ee80ac1,c1ccn2ccnc2c1,0,3
M_2bf2c26a1a2565e7,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,0,3
M_9d5b2e3a520bd7c4,c1ccccc1,0,1
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M_25f875e0bc8d5ff1,c1ccccc1,0,1
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M_8a9e9390e58c1c1d,c1ccccc1,0,1
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M_1a8141c9216dd47b,c1ccccc1,0,1
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M_f85beaa7d4cd4cbd,O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1,0,3
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M_4fe30cb4c7b7a02a,c1ccccc1,0,1
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M_c63e0c69c4ea1af1,O=[PH](Oc1ccccc1)Oc1ccccc1,0,2
M_41c70ae4399dcadc,c1ccccc1,0,1
M_f68a171bd4df1610,c1ccccc1,0,1
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M_1aa621b1d38a32c6,c1ccccc1,0,1
M_f96916ee67bb7b6c,O=S1(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21,1,3
M_b4a00828a660241b,c1ccccc1,0,1
M_94028d0820b0c944,c1ccccc1,0,1
M_4c91c4a81264dbc9,__ACYCLIC__,0,0
M_0d841aba6b4e2629,c1ccccc1,0,1
M_88934fe553983617,c1ccccc1,0,1
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M_a62f868f402662a1,c1ccccc1,0,1
M_2d30b4ed10f7318a,c1ccccc1,1,1
M_3fbd0865936e7c5d,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,2
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M_5fa6d750d3b17f2a,c1ccccc1,1,1
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M_3c25f75e3b786250,c1ccccc1,1,1
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M_3df65271956093a3,c1ccccc1,1,1
M_1f5a2d534c109f2d,O=C1CC2SCC=CN12,0,2
M_c9234c7b8f5e4ea7,__ACYCLIC__,0,0
M_c53f40452fdb7f20,__ACYCLIC__,0,0
M_a6b6ad6ec3aca81c,__ACYCLIC__,0,0
M_35dd06842567796c,__ACYCLIC__,0,0
M_27202c8d3f1cb282,__ACYCLIC__,0,0
M_7faca991130a61f2,__ACYCLIC__,0,0
M_6d7e5e413f75a619,c1ccccc1,0,1
M_a7085584e6d9a69f,c1ccccc1,0,1
M_8a037208daaface5,c1ccccc1,0,1
M_7a69b351bbe39f78,c1cc2ccc3cccc4ccc(c1)c2c34,1,3
M_10f8b062dfee31b7,c1ccccc1,1,1
M_f84a14b17befc850,__ACYCLIC__,0,0
M_9a1f243b4f4d9ae8,__ACYCLIC__,0,0
M_74a37516f1885ca6,O=C(c1ccccc1)n1ccc2ccccc21,0,2
M_60de6d96c3d0525c,__ACYCLIC__,0,0
M_dae6e5c4fe161142,c1ccccc1,1,1
M_271f4acb7e4b73b7,c1ccccc1,0,1
M_52e0226cb241cc6d,O=c1[nH]ccn1N=Cc1ccc(-c2ccccc2)o1,1,0
M_8057eb5b450eed1a,c1ccc(Oc2ccccc2)cc1,1,3
M_eb5a81c5edbb076a,c1ccccc1,1,1
M_48220ac360214204,c1ccccc1,0,1
M_a4cf7afcb82693f3,__ACYCLIC__,0,0
M_6b599d234f2062a2,O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1,0,2
M_b9456bf597109352,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,3
M_96a783c498f76b2d,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,2
M_0e59c4c1106943a3,O=c1ccccn1-c1ccccc1,0,3
M_28fd53abc6ab064a,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,3
