assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
pubchem:743046 | O=C(C1CC1)N1C[C@@H]2N[C@H](C1)C2c1ccc(-c2ccccc2F)cc1 | 577ceda6dee346ec729597c727f4042dd486a382cca68b6d6ee9bf57a71074a3 | [
"C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O... | [
"cc244200204813d73b3ee34ae95b297e00875ef57d6f74b7aa008b7682a947bd",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"0480aca57cae8cef935f73b9b315faab7743b9ca4bb0633c317eaab9267ba523",
"e55eff8db0f36c397b1a797c267ae5b78f3e1af17c5faa5cbc8a81ca3d27e7ac",
"78f739cf924e32b77b3b3a70a5d773cf427... | 1.259082 |
pubchem:743046 | O=C(C1CC1)N1C[C@@H]2N[C@H](C1)C2c1ccc(-c2ccccc2F)cc1 | 577ceda6dee346ec729597c727f4042dd486a382cca68b6d6ee9bf57a71074a3 | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCCCC1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO... | [
"76482655b2c7443404147494703c83a5bdfcd2d461f9c0bcf565d03e4a47b268",
"29f1d59965656af64fe9d97d20a2fb7800027e212bcfe4bb0e27c73510f48adb",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"06ff36b37a0ba45f2454f980093cdb6de4440209f4618deda08d8427d3c53d16",
"e06b2d9e33c3471c1b71aca4f4a792cd093... | 1.259082 |
pubchem:743046 | COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2 | 605cb7f9d21e621f84e6412beca6b167ea29a6cbf20717fa5c22036c2b68c7f6 | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Oc3ccccc3)cc2)O1)N1CCCCC1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO... | [
"76482655b2c7443404147494703c83a5bdfcd2d461f9c0bcf565d03e4a47b268",
"29f1d59965656af64fe9d97d20a2fb7800027e212bcfe4bb0e27c73510f48adb",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"06ff36b37a0ba45f2454f980093cdb6de4440209f4618deda08d8427d3c53d16",
"e06b2d9e33c3471c1b71aca4f4a792cd093... | 1.258974 |
pubchem:743046 | COc1ccccc1-c1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2 | 605cb7f9d21e621f84e6412beca6b167ea29a6cbf20717fa5c22036c2b68c7f6 | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1",
"CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"O=C(CN1C(=O)c2ccccc2S1... | [
"ee90bbfdd7b12b4344bb56552bb49b99ea3dec25f07b33e52d392064dbd0c9ce",
"1bfd845b3101010aecc1b76244167317cf0d12441d7afadf99dc41b18c2a517b",
"0e6c965694da862e0a6f6d2dc2381106844676300edd65d353ddb6269b1170d0",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"700c066b603d7df204571e25056ea1a70c6... | 1.258974 |
pubchem:743046 | CCCC1=Nc2cc(C(=O)NCCCOCC)ccc2Sc2ccccc21 | e61bee0f3d9c0e9f88c6e6c8d2bd0d29b022bfb9fca56211e86ff7c399c4368c | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1",
"CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"O=C(CN1C(=O)c2ccccc2S1... | [
"ee90bbfdd7b12b4344bb56552bb49b99ea3dec25f07b33e52d392064dbd0c9ce",
"1bfd845b3101010aecc1b76244167317cf0d12441d7afadf99dc41b18c2a517b",
"0e6c965694da862e0a6f6d2dc2381106844676300edd65d353ddb6269b1170d0",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"700c066b603d7df204571e25056ea1a70c6... | 1.25824 |
pubchem:743046 | CCCC1=Nc2cc(C(=O)NCCCOCC)ccc2Sc2ccccc21 | e61bee0f3d9c0e9f88c6e6c8d2bd0d29b022bfb9fca56211e86ff7c399c4368c | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"COc1cccc(S(... | [
"0f6d9f17e44cdd0ed36ea277caaf744d69b95a1f3e58029a85e2110eac2d8a38",
"a0754e40913e2e0f91bc05a8585cebce065aeebac245254d244eca63bd521dc7",
"fa9323af6e64229e0d059635586d8455a3f6067cf19603f011b6d14c1fccb5eb",
"b13b39642d48bb0c9bd8e47a46f6678fd1dae0c795cb8825ff87d085c54f426c",
"ef3d659a662feddc7aae403589a19b04bdc... | 1.25824 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 | c4e4597ef584bac0e827f4418439976c856d28d85fb13c64f1fdfa512b614c2f | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"COc1cccc(S(... | [
"0f6d9f17e44cdd0ed36ea277caaf744d69b95a1f3e58029a85e2110eac2d8a38",
"a0754e40913e2e0f91bc05a8585cebce065aeebac245254d244eca63bd521dc7",
"fa9323af6e64229e0d059635586d8455a3f6067cf19603f011b6d14c1fccb5eb",
"b13b39642d48bb0c9bd8e47a46f6678fd1dae0c795cb8825ff87d085c54f426c",
"ef3d659a662feddc7aae403589a19b04bdc... | 1.257861 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 | c4e4597ef584bac0e827f4418439976c856d28d85fb13c64f1fdfa512b614c2f | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C... | [
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"e26cc3df7ca5cf5e882623f664ace4aa740c89265409c745a2d2a1dc3ab7e5fc",
"161e26fdd4a5ca553f056f1d939ae24847cc4b7a8a8175308c0ff361f47f973e",
"60c1d7f4c6c76cf6777f022e4b882707bc2... | 1.257861 |
pubchem:743046 | C[C@@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1 | f66fad319b23137882cefc437f6eb3b6aae2835f97945278094bb0f532a8f040 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C... | [
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"e26cc3df7ca5cf5e882623f664ace4aa740c89265409c745a2d2a1dc3ab7e5fc",
"161e26fdd4a5ca553f056f1d939ae24847cc4b7a8a8175308c0ff361f47f973e",
"60c1d7f4c6c76cf6777f022e4b882707bc2... | 1.257419 |
pubchem:743046 | C[C@@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1 | f66fad319b23137882cefc437f6eb3b6aae2835f97945278094bb0f532a8f040 | [
"O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"Cc1ccc(-c2cc... | [
"9e54bfe27384e9b2b1e5ba78a710c66d06b29ec212390d8f5f557efcb8b94667",
"e0b0b628a2933bf1174c1233ffe876685b268156c56d57ff6c50076bbe05a2e1",
"a79a93116fcc6ed69528e236231674cdc9dc39bc8b7ed3c280920d3533e4954a",
"7fab263b7d1cc316e83a601c44594fda9f9c742d6afdd186a295fbeaec5abe34",
"01e3382c36f16e9edee670ba9af610e3f3a... | 1.257419 |
pubchem:743046 | O=C(Nc1cccc(Cl)c1)Nc1nnc(CSCCOc2ccc(Cl)cc2)s1 | e4deec72b5b0e97ebdc6109a95ee64aa1df7d4a72db44e5ef48087e43a42e595 | [
"O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"Cc1ccc(-c2cc... | [
"9e54bfe27384e9b2b1e5ba78a710c66d06b29ec212390d8f5f557efcb8b94667",
"e0b0b628a2933bf1174c1233ffe876685b268156c56d57ff6c50076bbe05a2e1",
"a79a93116fcc6ed69528e236231674cdc9dc39bc8b7ed3c280920d3533e4954a",
"7fab263b7d1cc316e83a601c44594fda9f9c742d6afdd186a295fbeaec5abe34",
"01e3382c36f16e9edee670ba9af610e3f3a... | 1.257203 |
pubchem:743046 | O=C(Nc1cccc(Cl)c1)Nc1nnc(CSCCOc2ccc(Cl)cc2)s1 | e4deec72b5b0e97ebdc6109a95ee64aa1df7d4a72db44e5ef48087e43a42e595 | [
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccc(-c5nccs5)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"O=C(C[C@H]1C[C@@H]2c3... | [
"9b6fa296dd66a225a5a27c4e2436b21e13a8a78948fd87ee0efd7c76bf0b1494",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"aff6666d810803aa8149a8fd8d5ba2f99fa63c0db0400c65d6f27f26a075fa2d",
"b68127ff901a554e3b9dbdb8f1369f3fa03465efe77e70fd62be6a723c84734e",
"1a55b1e29c28991b21b09f4fd8b7e6ddffd... | 1.257203 |
pubchem:743046 | CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 | 56c02ff35ab1bb23cbf78d5a1d8b9762b962a1e7485216f3d143a003364b3128 | [
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)c4ccc(-c5nccs5)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"O=C(C[C@H]1C[C@@H]2c3... | [
"9b6fa296dd66a225a5a27c4e2436b21e13a8a78948fd87ee0efd7c76bf0b1494",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"aff6666d810803aa8149a8fd8d5ba2f99fa63c0db0400c65d6f27f26a075fa2d",
"b68127ff901a554e3b9dbdb8f1369f3fa03465efe77e70fd62be6a723c84734e",
"1a55b1e29c28991b21b09f4fd8b7e6ddffd... | 1.256666 |
pubchem:743046 | CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3ccc(Oc4ccccc4)cc3)O[C@@H](CO)[C@@H]1O2 | 56c02ff35ab1bb23cbf78d5a1d8b9762b962a1e7485216f3d143a003364b3128 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1",
"Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4cccc(F)c4)C[C@@H]23)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccc... | [
"ed327e5b564e2abb7a93242c5b75551cfd666565be887c3e8a2c3b999880adb8",
"7253781025f77d472c63155e5bfa2dd29d9e9787c0f0e3022116a8937c4c7881",
"edb58cb1f9be22fb2ff9154ef66ca2990a5358bea1e2b69733fbc828774da05f",
"f3423899148b5d7bbc90436ce19aaf15c8c83c5fcdb2a8807d8d9479ad906e89",
"f8e59c8de7a75d2ae7e0d5c759a0895f6a9... | 1.256666 |
pubchem:743046 | Cc1cc(C)c2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1 | fd643a90cd7fde06f9bbcc8325dfb402fee0eed68a1bce2c210867b7c08b6453 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1",
"Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4cccc(F)c4)C[C@@H]23)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccc... | [
"ed327e5b564e2abb7a93242c5b75551cfd666565be887c3e8a2c3b999880adb8",
"7253781025f77d472c63155e5bfa2dd29d9e9787c0f0e3022116a8937c4c7881",
"edb58cb1f9be22fb2ff9154ef66ca2990a5358bea1e2b69733fbc828774da05f",
"f3423899148b5d7bbc90436ce19aaf15c8c83c5fcdb2a8807d8d9479ad906e89",
"f8e59c8de7a75d2ae7e0d5c759a0895f6a9... | 1.255862 |
pubchem:743046 | Cc1cc(C)c2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2c1 | fd643a90cd7fde06f9bbcc8325dfb402fee0eed68a1bce2c210867b7c08b6453 | [
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
... | [
"ca3170de996414eb96f469f35e3aed0b5b6ecfcca4a7ff2afd03c113d35cae5c",
"0b12e0279854c10ac65ec78c7858bf296ffc48c2178cf5dcc15bdc8ddc0f5ff7",
"1f699164f2cf1b39de4341da59591b2eb2fb3a83d9b43f4625897dea527b30a5",
"a1c921d6b1a99a930ae52f93c1d310e1e7fcc1a1cb42dbd41f2220836fdb5a9a",
"59f7acfa2f453c51b7eebbf8f2dd08fbf01... | 1.255862 |
pubchem:743046 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O | 31b2c1127d7b6f970f04ec02ee2ee3836a2655b96e007bbff0d7bbf37c6796eb | [
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)C2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
... | [
"ca3170de996414eb96f469f35e3aed0b5b6ecfcca4a7ff2afd03c113d35cae5c",
"0b12e0279854c10ac65ec78c7858bf296ffc48c2178cf5dcc15bdc8ddc0f5ff7",
"1f699164f2cf1b39de4341da59591b2eb2fb3a83d9b43f4625897dea527b30a5",
"a1c921d6b1a99a930ae52f93c1d310e1e7fcc1a1cb42dbd41f2220836fdb5a9a",
"59f7acfa2f453c51b7eebbf8f2dd08fbf01... | 1.255435 |
pubchem:743046 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O | 31b2c1127d7b6f970f04ec02ee2ee3836a2655b96e007bbff0d7bbf37c6796eb | [
"O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO",
"O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)C2c1ccc(-c2cccc(F)c2)cc1",
"C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1",
"Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1",
... | [
"59c420290026694722215e903e2c93af5c74b422c16bc1692c6d806eb48c2752",
"99f667277cc20a822a7ce14b0945a8d1cff4215c8f9652d029b0773437c82003",
"a514eb05da51e094c347567ca86519c5631d9ef7295d4b4f81d5bf6b7267f75d",
"7c636e04b62937b9a6605cc38c8b181fa510f1fb7b725a9fc6c6f170ab8ff1a0",
"42f121fac88f159e6cfd38a0b80c03aa89a... | 1.255435 |
pubchem:743046 | Cc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 | 5acce403bf3cdcdde37c3ec91d0bfc31d4e7f420de35e70fdcf245c6f1efbb6b | [
"O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO",
"O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)C2c1ccc(-c2cccc(F)c2)cc1",
"C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1",
"Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1",
... | [
"59c420290026694722215e903e2c93af5c74b422c16bc1692c6d806eb48c2752",
"99f667277cc20a822a7ce14b0945a8d1cff4215c8f9652d029b0773437c82003",
"a514eb05da51e094c347567ca86519c5631d9ef7295d4b4f81d5bf6b7267f75d",
"7c636e04b62937b9a6605cc38c8b181fa510f1fb7b725a9fc6c6f170ab8ff1a0",
"42f121fac88f159e6cfd38a0b80c03aa89a... | 1.255372 |
pubchem:743046 | Cc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 | 5acce403bf3cdcdde37c3ec91d0bfc31d4e7f420de35e70fdcf245c6f1efbb6b | [
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)... | [
"4ed0b9055b00fefb6e6c6d9ba986238992d71713a9e7291984c13857302b4d28",
"ea13a8b96be3db51a36c487c532dd5a209249de801b6d88b326fd5f69d9ee946",
"05febe9a0e44c0b24ded9b140d4ae36b8abbab027301862a4882244fa009681d",
"28482ce74931035785dc4577e347b2f1dd5c73131b56d68b42a565c15066287a",
"a10e0901b33037041aed73d53eacb028bda... | 1.255372 |
pubchem:743046 | N#Cc1ccc(-c2ccc(C3[C@@H]4CN(C(=O)C5CC5)C[C@H]3N4)cc2)cc1 | 79d476fe7396dad8de373bab32ef66b80880de0af1eb0610af7b0877ee523bd4 | [
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)... | [
"4ed0b9055b00fefb6e6c6d9ba986238992d71713a9e7291984c13857302b4d28",
"ea13a8b96be3db51a36c487c532dd5a209249de801b6d88b326fd5f69d9ee946",
"05febe9a0e44c0b24ded9b140d4ae36b8abbab027301862a4882244fa009681d",
"28482ce74931035785dc4577e347b2f1dd5c73131b56d68b42a565c15066287a",
"a10e0901b33037041aed73d53eacb028bda... | 1.254796 |
pubchem:743046 | N#Cc1ccc(-c2ccc(C3[C@@H]4CN(C(=O)C5CC5)C[C@H]3N4)cc2)cc1 | 79d476fe7396dad8de373bab32ef66b80880de0af1eb0610af7b0877ee523bd4 | [
"O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1",
"CS(=O)(=O)N1C[C@@H]2N[C@H](C1)C2c1ccc(-c2ccccc2)cc1",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCCCC1",
"N#Cc1ccc(-c2ccc(C3[C@@H]4CN(C(=O)c5ccc6c(c5)OCO6)C[C@H]3N4)cc2)cc1",
"COc1ccc(S(=O)(=O)Nc... | [
"87bba3046fa44b79dd620e8f2a1c72d6c7176396dddbbd6eded48156a30c925a",
"01f23415515d8abeed265ad5b951a4395696c48e66d7a9952a1c94278f687bae",
"55ef122f1eccb364a2427d4260d46d9aae9c1f6248c1028929f2f5eca613a7fb",
"0be3c332876b4cb426f8da08661f11a04058a0e00bd24d6dfc0dd10870ebe99b",
"86063940f1906b1f94310f4afc63837824b... | 1.254796 |
pubchem:743063 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | 1ba36a14d7fb4ea6ef7a69a89a994e341f99b0f99842f72ef7d453b14984919c | [
"CCCOC(=O)NCCCN(C)C",
"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",
"NNc1ccccc1",
"CCCC[n+]1ccc(C)cc1",
"CCCSC(=O)N(CCC)CCC",
"O=C(Cc1ccccc1)OCc1ccccc1",
"O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O"
] | [
"ce13bab3154fe258641654423f217dabe029eddef0b13b7a8b05d556cf13ac2e",
"d4adf7552f483d90fa886b8fe192106aefbbbf46ccbcd11db9d2f1a69919f3d1",
"e316fdd91f3b0b3872645529d59811eb91aff8f69c4554ce1980a9628576789b",
"bec7a43624727a0b342d75e6b1b6b5b030b29b604bab92def7b967adc2e28877",
"ca8379edb9a8f247832459ea0ffdd53bf1d... | 1.360711 |
pubchem:743063 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | 1ba36a14d7fb4ea6ef7a69a89a994e341f99b0f99842f72ef7d453b14984919c | [
"CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O",
"Oc1ccc(Cl)cc1",
"c1ccc(CN2CCNCC2)cc1",
"[2H]C([2H])([2H])[C@H](N)Cc1ccccc1",
"CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC",
"CCCCOC(=O)c1ccccc1C(=O)OCCCC",
"NCCO"
] | [
"25ce77d8033b84a6de457b51b4547d50f28a132c3af7ce89d55e71ebba837875",
"193583dd9596d11021d1f2f61419c8addb9b73e8bdde01405f650d6c7215c426",
"fba8ed2fbe55b1a3bf761f1b770f6b277968f683393223ba8f206b1622efdac4",
"03946130fec255018190dfbf893a0dbe5cfd7b11e5ee90f56412aa9629f0178c",
"0a2a35586382b4e1701111583a19ab64257... | 1.360711 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC | 15124c584f3e45be128b2e910d69b46f6f046e908b0ac064d31ac34aec0c98ed | [
"CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O",
"Oc1ccc(Cl)cc1",
"c1ccc(CN2CCNCC2)cc1",
"[2H]C([2H])([2H])[C@H](N)Cc1ccccc1",
"CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC",
"CCCCOC(=O)c1ccccc1C(=O)OCCCC",
"NCCO"
] | [
"25ce77d8033b84a6de457b51b4547d50f28a132c3af7ce89d55e71ebba837875",
"193583dd9596d11021d1f2f61419c8addb9b73e8bdde01405f650d6c7215c426",
"fba8ed2fbe55b1a3bf761f1b770f6b277968f683393223ba8f206b1622efdac4",
"03946130fec255018190dfbf893a0dbe5cfd7b11e5ee90f56412aa9629f0178c",
"0a2a35586382b4e1701111583a19ab64257... | 1.356968 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC | 15124c584f3e45be128b2e910d69b46f6f046e908b0ac064d31ac34aec0c98ed | [
"CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1",
"Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",
"CC[N+](=O)[O-]",
"CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1",
"CCC(CO)CO",
"N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2",
"CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3"
] | [
"b179bd420339ad6aacc0c941ba62bba1003d9a8e8dc16b5c9a8b516059b9d8be",
"0e1eca7a9ca73eb7f50113f7560d8ad81188f7d59c1832c225018c65e50d2196",
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"2950e4cc7e32f95e4d4cc7a43744ca6cecc7ef2ca6d3921c49869aef0723ee63",
"c22ef2a944ed3172becca6c85c30132b924... | 1.356968 |
pubchem:743063 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1",
"Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",
"CC[N+](=O)[O-]",
"CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1",
"CCC(CO)CO",
"N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2",
"CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3"
] | [
"b179bd420339ad6aacc0c941ba62bba1003d9a8e8dc16b5c9a8b516059b9d8be",
"0e1eca7a9ca73eb7f50113f7560d8ad81188f7d59c1832c225018c65e50d2196",
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"2950e4cc7e32f95e4d4cc7a43744ca6cecc7ef2ca6d3921c49869aef0723ee63",
"c22ef2a944ed3172becca6c85c30132b924... | 1.352559 |
pubchem:743063 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1",
"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1",
"NCC1CCC(C(=O)O)CC1",
"O=C(O)c1cc(Cl)ccc1Cl",
"Brc1cccc(-c2ccccc2)c1",
"CC(=O)C1=C(C)C2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C",
"CCCSC(=O)Cl"
] | [
"d0e8f5de9bc91b3df89b85b5ba36f0cfce7611ee02af8ae734f9989d9f85e10b",
"8ff9f1568dd56e41a863625cdd526fd27d4c4d02b13eebf73941087554149f36",
"c336c3fdece9cc9a9230baaaaa1fb963971ed250361a34143411ed446cf77b8b",
"8597ddc437d436dda646a6da9cd4768768ee00cd8568311d83f90a2fb377051f",
"0121c9cb2d65bc21524c6f83f94cb5cebdb... | 1.352559 |
pubchem:743063 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1",
"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1",
"NCC1CCC(C(=O)O)CC1",
"O=C(O)c1cc(Cl)ccc1Cl",
"Brc1cccc(-c2ccccc2)c1",
"CC(=O)C1=C(C)C2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C",
"CCCSC(=O)Cl"
] | [
"d0e8f5de9bc91b3df89b85b5ba36f0cfce7611ee02af8ae734f9989d9f85e10b",
"8ff9f1568dd56e41a863625cdd526fd27d4c4d02b13eebf73941087554149f36",
"c336c3fdece9cc9a9230baaaaa1fb963971ed250361a34143411ed446cf77b8b",
"8597ddc437d436dda646a6da9cd4768768ee00cd8568311d83f90a2fb377051f",
"0121c9cb2d65bc21524c6f83f94cb5cebdb... | 1.350156 |
pubchem:743063 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)[C@H]2SC1",
"CCOC(=O)Cc1ccc(-c2ccccc2)cc1",
"OCC(CO)(CBr)CBr",
"CCCC/C=C\\CCCCCCCCCC=O",
"CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O",
"O=C(O)c1ccccc1",
"N=C(N)NCCCCN=C(N)N"
] | [
"8c6d9723f53c3b9cba85420c8a4bd4ea689cb52f24f9fd2dcc2245b78b3291a6",
"688656312d7625c6e1de57efa2e8cf6160a782fe454c034ad415f6187e784aec",
"26cfcda97913e5dd365822ef17abcd96d48b590d7957cdee2f24907dd89bc698",
"f0b5cc55a247f1582397ae000ae23ecfe84550f0e62e920b2933ecaf80c824f4",
"211760fdab1e00e35a57714a09b143e0ce3... | 1.350156 |
pubchem:743063 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 5d0f5a76b18615e2f340bd1abf9ed007add8252b19cea9bc32ede4deef3bc87a | [
"Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)[C@H]2SC1",
"CCOC(=O)Cc1ccc(-c2ccccc2)cc1",
"OCC(CO)(CBr)CBr",
"CCCC/C=C\\CCCCCCCCCC=O",
"CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O",
"O=C(O)c1ccccc1",
"N=C(N)NCCCCN=C(N)N"
] | [
"8c6d9723f53c3b9cba85420c8a4bd4ea689cb52f24f9fd2dcc2245b78b3291a6",
"688656312d7625c6e1de57efa2e8cf6160a782fe454c034ad415f6187e784aec",
"26cfcda97913e5dd365822ef17abcd96d48b590d7957cdee2f24907dd89bc698",
"f0b5cc55a247f1582397ae000ae23ecfe84550f0e62e920b2933ecaf80c824f4",
"211760fdab1e00e35a57714a09b143e0ce3... | 1.348263 |
pubchem:743063 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 5d0f5a76b18615e2f340bd1abf9ed007add8252b19cea9bc32ede4deef3bc87a | [
"O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"Cc1ccc(C(C)C)c(O)c1",
"c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1",
"CCC[N+]1(C)CCCCC1",
"O=c1[nH]c(=O)c2c[nH]nc2[nH]1",
"C=CC(C)(O)CCC=C(C)C"
] | [
"08f0245bc571a35ff0288d15f977aeef8c1a66bd4cf52113f599117a5b38156b",
"6565891afbf567b9f5f3260173f3a6ce2553fd2a3c9a38c5b26358d1fc218b6e",
"9d24faff45b1de36ebc178438ea0c73c1a41146d0141916ae581abc91d780e43",
"9575ad146d85dda7312fae397c09cbc029820f567e348a78b50a6fbae77de362",
"c57dc96081d76b1229afd16e9392bcdb8c1... | 1.348263 |
pubchem:743063 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 | c36def6be54ee207f604358d0e55f91c9301a6c0801e99b59185cce0dcba7ad6 | [
"O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"Cc1ccc(C(C)C)c(O)c1",
"c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1",
"CCC[N+]1(C)CCCCC1",
"O=c1[nH]c(=O)c2c[nH]nc2[nH]1",
"C=CC(C)(O)CCC=C(C)C"
] | [
"08f0245bc571a35ff0288d15f977aeef8c1a66bd4cf52113f599117a5b38156b",
"6565891afbf567b9f5f3260173f3a6ce2553fd2a3c9a38c5b26358d1fc218b6e",
"9d24faff45b1de36ebc178438ea0c73c1a41146d0141916ae581abc91d780e43",
"9575ad146d85dda7312fae397c09cbc029820f567e348a78b50a6fbae77de362",
"c57dc96081d76b1229afd16e9392bcdb8c1... | 1.346823 |
pubchem:743063 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 | c36def6be54ee207f604358d0e55f91c9301a6c0801e99b59185cce0dcba7ad6 | [
"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",
"BrCC(Br)(Br)Br",
"S=C=Nc1ccccc1",
"C=CC(C)(CCC=C(C)C)OC=O",
"O=C1CCCCCCCCCCC1",
"C=O",
"Cc1cccc(C)c1NC(=O)N=C1CCCN1C"
] | [
"046ec19d6564df71ccee2aa083b2702e1aacb9516d25989f91aca8e71e46fd1c",
"f079da49b27e3d9631bc120adab4b7ca9501b9e9b0f56231afc4f7dfef0fdd4f",
"83f4702feb382c65e04048e22fdd6e046356e0838005b4f2ce67147806526f34",
"fa1febe12dcf96c72f29791d350539481f3cce9fd3405f5a25220841396c8c1d",
"208c48ab7148e1f98ddd82ca7aca7966077... | 1.346823 |
pubchem:743063 | COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC | 73cc2d2bf358a33628086620eb9378319a32bcd90abd24d5d60e757c55d38486 | [
"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",
"BrCC(Br)(Br)Br",
"S=C=Nc1ccccc1",
"C=CC(C)(CCC=C(C)C)OC=O",
"O=C1CCCCCCCCCCC1",
"C=O",
"Cc1cccc(C)c1NC(=O)N=C1CCCN1C"
] | [
"046ec19d6564df71ccee2aa083b2702e1aacb9516d25989f91aca8e71e46fd1c",
"f079da49b27e3d9631bc120adab4b7ca9501b9e9b0f56231afc4f7dfef0fdd4f",
"83f4702feb382c65e04048e22fdd6e046356e0838005b4f2ce67147806526f34",
"fa1febe12dcf96c72f29791d350539481f3cce9fd3405f5a25220841396c8c1d",
"208c48ab7148e1f98ddd82ca7aca7966077... | 1.341453 |
pubchem:743063 | COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC | 73cc2d2bf358a33628086620eb9378319a32bcd90abd24d5d60e757c55d38486 | [
"CCCCCCCCCCCCc1ccccc1",
"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC",
"OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1",
"C[C@H](N)[C@H](O)c1cccc(O)c1",
"c1coc(CNc2ncnc3[nH]cnc23)c1",
"COC(C)(C)CC(C)=O"
] | [
"9041e489790809521551374bd69faf6dcc1daa904e1716c4425cc645a8078490",
"f6ae86bcfbd370210b8f5c8ccb8cf672a90d1d4ae6b40617bb529ce70ecbb091",
"9594d6554481ae705e34c4725b7f3a9b5dba2473d6c5446c3e91c1b9495b2086",
"d077e5f2342063419bbf7987121f035c63c673ad38f107ebb818e3fad8a958ca",
"b82eb6ad3b723d793efe07a1d71e8048ddd... | 1.341453 |
pubchem:743063 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"CCCCCCCCCCCCc1ccccc1",
"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC",
"OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1",
"C[C@H](N)[C@H](O)c1cccc(O)c1",
"c1coc(CNc2ncnc3[nH]cnc23)c1",
"COC(C)(C)CC(C)=O"
] | [
"9041e489790809521551374bd69faf6dcc1daa904e1716c4425cc645a8078490",
"f6ae86bcfbd370210b8f5c8ccb8cf672a90d1d4ae6b40617bb529ce70ecbb091",
"9594d6554481ae705e34c4725b7f3a9b5dba2473d6c5446c3e91c1b9495b2086",
"d077e5f2342063419bbf7987121f035c63c673ad38f107ebb818e3fad8a958ca",
"b82eb6ad3b723d793efe07a1d71e8048ddd... | 1.337934 |
pubchem:743063 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"O=[N+]([O-])c1ccc(O)cc1",
"CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1",
"N#Cc1c(Cl)cccc1Cl",
"CCCc1ccccc1",
"CNCCCN1c2ccccc2CCc2ccccc21",
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
"C=C[C@@H](C)CCC=C(C)C"
] | [
"45b4bf14191c6d24b6bd8bd3e6d7b8759b2673190f50833cbf53ac9bcd7f362a",
"a2ae5c6459d42ab18cf842567508abdd09e2b7c4b3381d18ccfe4faf61b2c7da",
"f64bfe3eb818db8910ff33e800feeb6ceb2dd98634915c6281eb746c3e5fbc00",
"d9bcfa2e82a1644690562ffe91e6060db9a707f8a03dfe4a2e2dee0f61b30676",
"c7c3b08fcea030c0c7c5f89ca6746481237... | 1.337934 |
pubchem:743063 | COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 | 0f581bcf9b78da204e2142ee776b9d44e416f13383160acdd40d8e24c2d661ec | [
"O=[N+]([O-])c1ccc(O)cc1",
"CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1",
"N#Cc1c(Cl)cccc1Cl",
"CCCc1ccccc1",
"CNCCCN1c2ccccc2CCc2ccccc21",
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
"C=C[C@@H](C)CCC=C(C)C"
] | [
"45b4bf14191c6d24b6bd8bd3e6d7b8759b2673190f50833cbf53ac9bcd7f362a",
"a2ae5c6459d42ab18cf842567508abdd09e2b7c4b3381d18ccfe4faf61b2c7da",
"f64bfe3eb818db8910ff33e800feeb6ceb2dd98634915c6281eb746c3e5fbc00",
"d9bcfa2e82a1644690562ffe91e6060db9a707f8a03dfe4a2e2dee0f61b30676",
"c7c3b08fcea030c0c7c5f89ca6746481237... | 1.337559 |
pubchem:743063 | COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 | 0f581bcf9b78da204e2142ee776b9d44e416f13383160acdd40d8e24c2d661ec | [
"Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1",
"C=CC(=O)OCCCCCC(C)C",
"CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"COC(C)COC(C)COC(C)CO",
"O=C(O)C(O)C(O)C(O)C(O)CO",
"Cc1cccc2ccccc12",
"COc1nc(N)nc2[nH]cnc12"
] | [
"379cdc2b5773bd55debb4cd89151e5eaf2a53cf0537197fd38edfa6959659142",
"820ebcc7575819c22ecc699c886eac22deb7a655e673a89466ef634815c2f4c3",
"87cb800ac3b21fb28b7df8156c9d69457ca52b5db2efa5e7b63690b41fca654d",
"52d9deebd6ee45d6688bcd71617e0f50bec00e486c1941f4c7e31dac0e7a873f",
"c9fee5b862e514588c1de08feed1172acb1... | 1.337559 |
pubchem:743063 | CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C | cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11 | [
"Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1",
"C=CC(=O)OCCCCCC(C)C",
"CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"COC(C)COC(C)COC(C)CO",
"O=C(O)C(O)C(O)C(O)C(O)CO",
"Cc1cccc2ccccc12",
"COc1nc(N)nc2[nH]cnc12"
] | [
"379cdc2b5773bd55debb4cd89151e5eaf2a53cf0537197fd38edfa6959659142",
"820ebcc7575819c22ecc699c886eac22deb7a655e673a89466ef634815c2f4c3",
"87cb800ac3b21fb28b7df8156c9d69457ca52b5db2efa5e7b63690b41fca654d",
"52d9deebd6ee45d6688bcd71617e0f50bec00e486c1941f4c7e31dac0e7a873f",
"c9fee5b862e514588c1de08feed1172acb1... | 1.336823 |
pubchem:743063 | CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C | cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11 | [
"COC(=O)CC(=O)C(C)(C)C",
"c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1",
"CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"O=c1[nH]cnc2[nH]cnc12",
"CCCC[N+]1(C)CCCC1",
"C[Si](Cl)(c1ccccc1)c1ccccc1",
"OCCCl"
] | [
"7491bdc8992c2bfe0210c206b19796fe1bff12f0f1bb9f43399616a5f68778db",
"1c2213a964c13ffcffe2be5cfa5162769d5ca6343dc2b2d73611153f08101249",
"e80d2c6737c0cb676e0f603c249f984520b25deb091f05cbc313db5b8b3dc98e",
"6ca7d9b4a7b10d4073aa3a25d37627bd79e2ffb4ebc21e9e8cf5b77eb6b45172",
"b7b148aa396126393ed813e2edf443f557b... | 1.336823 |
pubchem:743063 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"COC(=O)CC(=O)C(C)(C)C",
"c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1",
"CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"O=c1[nH]cnc2[nH]cnc12",
"CCCC[N+]1(C)CCCC1",
"C[Si](Cl)(c1ccccc1)c1ccccc1",
"OCCCl"
] | [
"7491bdc8992c2bfe0210c206b19796fe1bff12f0f1bb9f43399616a5f68778db",
"1c2213a964c13ffcffe2be5cfa5162769d5ca6343dc2b2d73611153f08101249",
"e80d2c6737c0cb676e0f603c249f984520b25deb091f05cbc313db5b8b3dc98e",
"6ca7d9b4a7b10d4073aa3a25d37627bd79e2ffb4ebc21e9e8cf5b77eb6b45172",
"b7b148aa396126393ed813e2edf443f557b... | 1.334226 |
pubchem:743063 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"CCC(C)O",
"COc1ccc(N)c(C)c1",
"CCCCCC1=CCCC1=O",
"CC(C)(CO)C(O)C(=O)NCCCC(=O)O",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CNCC(O)c1ccc(O)cc1",
"CN1[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2"
] | [
"6c20e777b174e2eaa2153c543ca353bea277bb7ffc8bdf5221ca57b607ff5072",
"93632dec19bbe9699abf7303ca15092003d808f0e84ddf216f5df76926a97d1a",
"94a50f76871a6fb33a64698c8ee4db54db005692d20894e4eb8ac9c568d8e45c",
"71d345aefcb3c7f560fc039cf169bdb180408d4d772fb9c7ef5ea2486ca015bc",
"75995bc6a699744992214e07f4ef91c19f2... | 1.334226 |
pubchem:743063 | CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1 | c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413 | [
"CCC(C)O",
"COc1ccc(N)c(C)c1",
"CCCCCC1=CCCC1=O",
"CC(C)(CO)C(O)C(=O)NCCCC(=O)O",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CNCC(O)c1ccc(O)cc1",
"CN1[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2"
] | [
"6c20e777b174e2eaa2153c543ca353bea277bb7ffc8bdf5221ca57b607ff5072",
"93632dec19bbe9699abf7303ca15092003d808f0e84ddf216f5df76926a97d1a",
"94a50f76871a6fb33a64698c8ee4db54db005692d20894e4eb8ac9c568d8e45c",
"71d345aefcb3c7f560fc039cf169bdb180408d4d772fb9c7ef5ea2486ca015bc",
"75995bc6a699744992214e07f4ef91c19f2... | 1.332378 |
pubchem:743063 | CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1 | c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413 | [
"O=C(O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O",
"CCCCN=C=O",
"CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl",
"CC(C)(S)C(N)C(=O)O",
"c1ccc2ccccc2c1",
"CCCCNc1ccccc1",
"NCCN"
] | [
"a78b2ce255ea44d48ca026a30f14286c937bb8153b2961b1f9160f80537d498e",
"d3c3022298f0a342c122173f4886b85f79212060aed0b058db7dbd489937b317",
"2bb47efa1c00d23dc08e4c0ad5a9b42fe74845c1ed4916c406e2bf732cadcb74",
"9a68ebbb77e9df43a4f8d61857bb1474ed30bb25e53a4533634b14328e75449d",
"a896d495b04a450b732a5bf6a5896266647... | 1.332378 |
pubchem:743063 | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 60c08705f47545662d444630a54776995496a4f2413536e00e2cf6741f36afcf | [
"O=C(O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O",
"CCCCN=C=O",
"CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl",
"CC(C)(S)C(N)C(=O)O",
"c1ccc2ccccc2c1",
"CCCCNc1ccccc1",
"NCCN"
] | [
"a78b2ce255ea44d48ca026a30f14286c937bb8153b2961b1f9160f80537d498e",
"d3c3022298f0a342c122173f4886b85f79212060aed0b058db7dbd489937b317",
"2bb47efa1c00d23dc08e4c0ad5a9b42fe74845c1ed4916c406e2bf732cadcb74",
"9a68ebbb77e9df43a4f8d61857bb1474ed30bb25e53a4533634b14328e75449d",
"a896d495b04a450b732a5bf6a5896266647... | 1.332378 |
pubchem:743063 | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 60c08705f47545662d444630a54776995496a4f2413536e00e2cf6741f36afcf | [
"CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl",
"C=C(C)[C@@H]1CC=C(C)CC1",
"CC(C)C1CCC(O)CC1",
"CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1",
"NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1",
"CCCCCOC(=O)CCC"
] | [
"3c5c14a308bd38653cb54364d266b3d4bff2fa10e4ba2455b1b9694d4b867d23",
"f5deacbf33358055ac6755aa164dce7df0909b7e3663e83ffdb365801abe3e4a",
"59af885ce76b9cc5e2a4d94375f6fe2b71d0fda035c06fe9d27c88eb6a3d48e2",
"3171ce8f9ffc697e630ff0c0e5b14523da7096add691a8fe69b8f2bf02f443f7",
"ffef55c55a8b82ffbe632e119f5ff455c3a... | 1.332378 |
pubchem:743063 | C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | a6f416239ef9e4987ba0b27a4ae8ac6fb0d3389bce83880cf88e47958d8b14c1 | [
"CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl",
"C=C(C)[C@@H]1CC=C(C)CC1",
"CC(C)C1CCC(O)CC1",
"CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1",
"NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1",
"CCCCCOC(=O)CCC"
] | [
"3c5c14a308bd38653cb54364d266b3d4bff2fa10e4ba2455b1b9694d4b867d23",
"f5deacbf33358055ac6755aa164dce7df0909b7e3663e83ffdb365801abe3e4a",
"59af885ce76b9cc5e2a4d94375f6fe2b71d0fda035c06fe9d27c88eb6a3d48e2",
"3171ce8f9ffc697e630ff0c0e5b14523da7096add691a8fe69b8f2bf02f443f7",
"ffef55c55a8b82ffbe632e119f5ff455c3a... | 1.332003 |
pubchem:743063 | C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | a6f416239ef9e4987ba0b27a4ae8ac6fb0d3389bce83880cf88e47958d8b14c1 | [
"CCCC(=O)O",
"C=Cc1cccc(C)c1",
"CNC(=O)OCc1cccc(COC(=O)NC)n1",
"CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl",
"CC1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21",
"Cc1ccc2ccccc2n1",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O"
] | [
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"02dfbeb0570c184de677e0ff834c1e0ecd0d6281b9bbf5e2030024e39ee6bce3",
"04a1423634caa0d3baf253f8cb8c710c679a0677bb9f0a36a8a4d4df3d537030",
"ca82ffc672efeb88b107efd1c83677c21e2c285b1afbfa1fe77c48922ba3b5e4",
"79b497d4cb2d38d32e31ab65a83e61fac7e... | 1.332003 |
pubchem:743063 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"CCCC(=O)O",
"C=Cc1cccc(C)c1",
"CNC(=O)OCc1cccc(COC(=O)NC)n1",
"CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl",
"CC1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21",
"Cc1ccc2ccccc2n1",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O"
] | [
"c29085349d6e36407ff7a621ba65e8b3392c805b7eaec9580535445aaa3af064",
"02dfbeb0570c184de677e0ff834c1e0ecd0d6281b9bbf5e2030024e39ee6bce3",
"04a1423634caa0d3baf253f8cb8c710c679a0677bb9f0a36a8a4d4df3d537030",
"ca82ffc672efeb88b107efd1c83677c21e2c285b1afbfa1fe77c48922ba3b5e4",
"79b497d4cb2d38d32e31ab65a83e61fac7e... | 1.330894 |
pubchem:743063 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"CCCCCCCCCCCCCCCCCl",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"[O-][S+](CC(O)=NO)C(c1ccccc1)c1ccccc1",
"O=C(O)c1ccccc1C(=O)O",
"CC(=O)C1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"OC(CN1CCCCC1)c1cc(-c2ccccc2)on1",
"C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1"
] | [
"d053f17a422370b67718b57e822d8b7ce656618a349f32ae4808dba69b1255a0",
"40f39f1e0f0ae3058aae7827865c538e43857c67302a509aa76910bbb4cbdb42",
"f056e4577bfee528a44fc45af6f3f4c640564e78ba424efc58c1ec62d40f6cac",
"b336526087302099b4cef0cd83ec2e1fb9238d59d433035c8ad6fcb6b119a239",
"ec32e8c66650bbd96ccc5b8c33b9c1d9782... | 1.330894 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C | 59c9dd7af5d3539b6c7ee2623c15d6387613470d6b742c02a9e366efa3348d24 | [
"CCCCCCCCCCCCCCCCCl",
"Cc1cccc(C(=O)O)c1[N+](=O)[O-]",
"[O-][S+](CC(O)=NO)C(c1ccccc1)c1ccccc1",
"O=C(O)c1ccccc1C(=O)O",
"CC(=O)C1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"OC(CN1CCCCC1)c1cc(-c2ccccc2)on1",
"C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1"
] | [
"d053f17a422370b67718b57e822d8b7ce656618a349f32ae4808dba69b1255a0",
"40f39f1e0f0ae3058aae7827865c538e43857c67302a509aa76910bbb4cbdb42",
"f056e4577bfee528a44fc45af6f3f4c640564e78ba424efc58c1ec62d40f6cac",
"b336526087302099b4cef0cd83ec2e1fb9238d59d433035c8ad6fcb6b119a239",
"ec32e8c66650bbd96ccc5b8c33b9c1d9782... | 1.330669 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C | 59c9dd7af5d3539b6c7ee2623c15d6387613470d6b742c02a9e366efa3348d24 | [
"CCCCCCCCCCO",
"CCCOC(=O)CC",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"CCCCCOC(=O)CCCC",
"C1CCC2(CCCCO2)OC1",
"CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2"
] | [
"2c0c08c87880ba6f50a4ce61efdd84d9287bea59714deea633c033f600b6c082",
"181cd6b53ca4ca27551b1d7f0436e0cdc7142877ea9b019bc11f391ec87a0ada",
"e17101ab52b477a8b3faf1be0cf9c184ccfa226a857644d637d536ecd952b88b",
"f60909cda1c79fd4c2763d9778c2a690190419061a1cf8a5c20bc22074723fbd",
"e8b98bcee3111257f7ed2b3867806f52dd4... | 1.330669 |
pubchem:743063 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"CCCCCCCCCCO",
"CCCOC(=O)CC",
"O=C(Nc1ccc(O)cc1)c1ccccc1O",
"CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"CCCCCOC(=O)CCCC",
"C1CCC2(CCCCO2)OC1",
"CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2"
] | [
"2c0c08c87880ba6f50a4ce61efdd84d9287bea59714deea633c033f600b6c082",
"181cd6b53ca4ca27551b1d7f0436e0cdc7142877ea9b019bc11f391ec87a0ada",
"e17101ab52b477a8b3faf1be0cf9c184ccfa226a857644d637d536ecd952b88b",
"f60909cda1c79fd4c2763d9778c2a690190419061a1cf8a5c20bc22074723fbd",
"e8b98bcee3111257f7ed2b3867806f52dd4... | 1.32867 |
pubchem:743063 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"CN(C)c1ccncc1",
"C=C(C)C(=O)NCCCN(C)C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"NCCOCCOCCN",
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1... | [
"0ac602b352d94ca2f93b3bcd537c5fb246bfa89279f382dd04d86406557baa7c",
"b05331e03c94173c89748c20511f2a77841135adf20b0e51f876605749216b7d",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"852217d9cf9c3ed33336048db686adc2fd5b1e5530f72b09149af1b4c23d2d67",
"095f7c1c44fc890843221e7dcbc151679b8... | 1.32867 |
pubchem:743063 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 55be8531a4c77e10ae257b6ac5380265c405c238471ba6e57b8e0266404ff82f | [
"CN(C)c1ccncc1",
"C=C(C)C(=O)NCCCN(C)C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"NCCOCCOCCN",
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1... | [
"0ac602b352d94ca2f93b3bcd537c5fb246bfa89279f382dd04d86406557baa7c",
"b05331e03c94173c89748c20511f2a77841135adf20b0e51f876605749216b7d",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"852217d9cf9c3ed33336048db686adc2fd5b1e5530f72b09149af1b4c23d2d67",
"095f7c1c44fc890843221e7dcbc151679b8... | 1.324045 |
pubchem:743063 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 55be8531a4c77e10ae257b6ac5380265c405c238471ba6e57b8e0266404ff82f | [
"O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1",
"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1",
"NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"CN(C)N",
"CCCCNc1ccc(C(=O)OCCN(C)C)cc1",
"O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2"
] | [
"dee318892afbb6aa6dcd11fa1580369b335f0384aa68b31d878b9034655334b0",
"0b5b1bcb79b830426caea3f5bd1dead5bb6148129ec4d6a22f4d214e70b49036",
"b7cfb8f6ccf29cc2b4be8becb7715c3bae21bd3fe2c521f8696b314e025ebf37",
"9ff20ac775739a1258c758c83bb31f861f8452b6e1965b5eefca34aec56135ec",
"06e45383ad9ddb1532a73e73f7c0af367cd... | 1.324045 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)C=C4CC(=O)CCC4[C@H]3CC[C@@]21C | 423ec781b1cebf161d9de2e19c8629e89606b4c2727ea65abcd8d0d9aec19835 | [
"O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1",
"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1",
"NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"CN(C)N",
"CCCCNc1ccc(C(=O)OCCN(C)C)cc1",
"O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2"
] | [
"dee318892afbb6aa6dcd11fa1580369b335f0384aa68b31d878b9034655334b0",
"0b5b1bcb79b830426caea3f5bd1dead5bb6148129ec4d6a22f4d214e70b49036",
"b7cfb8f6ccf29cc2b4be8becb7715c3bae21bd3fe2c521f8696b314e025ebf37",
"9ff20ac775739a1258c758c83bb31f861f8452b6e1965b5eefca34aec56135ec",
"06e45383ad9ddb1532a73e73f7c0af367cd... | 1.322934 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)C=C4CC(=O)CCC4[C@H]3CC[C@@]21C | 423ec781b1cebf161d9de2e19c8629e89606b4c2727ea65abcd8d0d9aec19835 | [
"COC(/C=C(\\C)CCC=C(C)C)OC",
"O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2",
"C/C=C(\\C)C#N",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"CCCN[C@H]1CCc2nc(N)sc2C1",
"CCCCCCCCCCCCCCCCCCOCC(O)CO",
"CC(C)(C)NCC(O)c1ccccc1Cl"
] | [
"152af172d5b4e98ddffdb467f5132970e74d7c4c4459554fa9baa887f6dcc536",
"51d53b5ed57692b3491e19eea1c37dd5e4d64cccc7daa1cd97a58e1cb99fc360",
"6f57ab2549474f6f6f0d3250eff0eb2cd7acb6fdb29ae37d91579dbfc2008b35",
"6196aa7a323f6b82522e787a959e26f9de16a452592f585d11fd9238dd4ed760",
"995caa997d48c8dffac290fe62932a315eb... | 1.322934 |
pubchem:743063 | CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | f8388b971fbeb2da88b587f4d8b0e045f7a2fc15f218c263e254a8e7babaad66 | [
"COC(/C=C(\\C)CCC=C(C)C)OC",
"O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2",
"C/C=C(\\C)C#N",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"CCCN[C@H]1CCc2nc(N)sc2C1",
"CCCCCCCCCCCCCCCCCCOCC(O)CO",
"CC(C)(C)NCC(O)c1ccccc1Cl"
] | [
"152af172d5b4e98ddffdb467f5132970e74d7c4c4459554fa9baa887f6dcc536",
"51d53b5ed57692b3491e19eea1c37dd5e4d64cccc7daa1cd97a58e1cb99fc360",
"6f57ab2549474f6f6f0d3250eff0eb2cd7acb6fdb29ae37d91579dbfc2008b35",
"6196aa7a323f6b82522e787a959e26f9de16a452592f585d11fd9238dd4ed760",
"995caa997d48c8dffac290fe62932a315eb... | 1.321267 |
pubchem:743063 | CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | f8388b971fbeb2da88b587f4d8b0e045f7a2fc15f218c263e254a8e7babaad66 | [
"CCCCN(CCO)CCO",
"CN(N=O)c1ccc([N+](=O)[O-])cc1",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C",
"CC(=O)C(=O)O",
"CC(C)c1cccc(O)c1",
"C1CNCCN1",
"CNC1(c2ccccc2Cl)CCCCC1=O"
] | [
"539cbdc1843c13c27491bb9fd11b21568fd6de3ba08930d526728512e656a804",
"274b26f42f877c8b6b0ebf7b975b4ef0824d8354ef5b0ad5457f29b14d002765",
"c2a1ce1bda9acfc77a75d4309909873c0861bcd56e76ef4411debeec70e52a89",
"f9e2f075cee775d1798fe12fe6c40519e069689a9e1be32187c578a97dad3d18",
"591539e115a9311d16410ea32ca59b332ae... | 1.321267 |
pubchem:743063 | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 5da3c2cd33419a940ff2b7529a8d865d9dff021bf92e7c9378fa3f685b493083 | [
"CCCCN(CCO)CCO",
"CN(N=O)c1ccc([N+](=O)[O-])cc1",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C",
"CC(=O)C(=O)O",
"CC(C)c1cccc(O)c1",
"C1CNCCN1",
"CNC1(c2ccccc2Cl)CCCCC1=O"
] | [
"539cbdc1843c13c27491bb9fd11b21568fd6de3ba08930d526728512e656a804",
"274b26f42f877c8b6b0ebf7b975b4ef0824d8354ef5b0ad5457f29b14d002765",
"c2a1ce1bda9acfc77a75d4309909873c0861bcd56e76ef4411debeec70e52a89",
"f9e2f075cee775d1798fe12fe6c40519e069689a9e1be32187c578a97dad3d18",
"591539e115a9311d16410ea32ca59b332ae... | 1.318668 |
pubchem:743063 | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 5da3c2cd33419a940ff2b7529a8d865d9dff021bf92e7c9378fa3f685b493083 | [
"CCCC(=O)c1cc(O)c(O)cc1O",
"CC(=O)O",
"CC[C@H](C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O",
"Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O",
"N=C(N)NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)... | [
"d3f0dfda002b80f7fb38e1256f6a604d30a9484201765bb2159ed461f558440a",
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"2b3cc328ae1fb8f5a3e921e9033f8aac97526817a8124cf306865b38541ce344",
"deeec9e3c3d26201d0af5a7432795aa8c148a17059fbae323e2fbbcd57d3e1d7",
"0183286e2e726f81a103deb4aaabf5551b1... | 1.318668 |
pubchem:743063 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0dce28cb9eceafb3ed8c39871f31d4e999de41da2a7f92eb912bb9ecff5a83d0 | [
"CCCC(=O)c1cc(O)c(O)cc1O",
"CC(=O)O",
"CC[C@H](C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O",
"Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O",
"N=C(N)NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)... | [
"d3f0dfda002b80f7fb38e1256f6a604d30a9484201765bb2159ed461f558440a",
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"2b3cc328ae1fb8f5a3e921e9033f8aac97526817a8124cf306865b38541ce344",
"deeec9e3c3d26201d0af5a7432795aa8c148a17059fbae323e2fbbcd57d3e1d7",
"0183286e2e726f81a103deb4aaabf5551b1... | 1.317934 |
pubchem:743063 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0dce28cb9eceafb3ed8c39871f31d4e999de41da2a7f92eb912bb9ecff5a83d0 | [
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"N=C(N)N=C(N)N1CCOCC1",
"C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1",
"CC(=O)OCCC1CCCCC1",
"CC(=O)/C=C/c1ccco1",
"O=Cc1ccc2c(c1)OCO2",
"O=C(OOC(=O)c1ccccc1)c1ccccc1"
] | [
"aeedbe0219836683308ff7004a2c33a9a99a99e17db222c28a4231c58e7d6cd7",
"ec0b3d6d94acda8589f98dca2c47d7edb5ea757c965df09a2d73a1761071b883",
"8e753f61b43f1287e3e080ce30350269edb98d34d094fa7373233e05d791fe35",
"3064cefb49452f10d9a563f6bc82d35b1ac4c9e4c15fbfe2cddebc6aeb878c0f",
"5261f38cd633b7ee685cafb8ab845940c27... | 1.317934 |
pubchem:743063 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | e2f09cbfd84414c45c6bf303619b5df1a654cec1d71fc54a654b45a5fa387263 | [
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"N=C(N)N=C(N)N1CCOCC1",
"C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1",
"CC(=O)OCCC1CCCCC1",
"CC(=O)/C=C/c1ccco1",
"O=Cc1ccc2c(c1)OCO2",
"O=C(OOC(=O)c1ccccc1)c1ccccc1"
] | [
"aeedbe0219836683308ff7004a2c33a9a99a99e17db222c28a4231c58e7d6cd7",
"ec0b3d6d94acda8589f98dca2c47d7edb5ea757c965df09a2d73a1761071b883",
"8e753f61b43f1287e3e080ce30350269edb98d34d094fa7373233e05d791fe35",
"3064cefb49452f10d9a563f6bc82d35b1ac4c9e4c15fbfe2cddebc6aeb878c0f",
"5261f38cd633b7ee685cafb8ab845940c27... | 1.313679 |
pubchem:743063 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | e2f09cbfd84414c45c6bf303619b5df1a654cec1d71fc54a654b45a5fa387263 | [
"CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1",
"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC",
"c1ccc(Cc2ccccc2)cc1",
"CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21",
"O=S(O)CO",
"C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N",
"CN1C(C)(C)CC(O)CC1(C)C"
] | [
"fff3f614174baea1faf54cfb62bb60e082cd9235fa6ff0f571901fe5f633d713",
"28dbdb4674859c13c3784b47d7e08b6d85fe9c2492a29a860c2c965252daeb3b",
"05784e2ddd36e41751a899186268263edfb435d41d2e97ab7301470bb6a4ea41",
"14f6e54ca44304acab2506f0732783d368df54ef6a4cf8a9891d40081905887f",
"cd59874f292973b725ae4304dffb2cada7f... | 1.313679 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 489b8b90ca2398257824128cf4031db805449f1eb10e69bf47bf4cf540eec1e3 | [
"CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1",
"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC",
"c1ccc(Cc2ccccc2)cc1",
"CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21",
"O=S(O)CO",
"C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N",
"CN1C(C)(C)CC(O)CC1(C)C"
] | [
"fff3f614174baea1faf54cfb62bb60e082cd9235fa6ff0f571901fe5f633d713",
"28dbdb4674859c13c3784b47d7e08b6d85fe9c2492a29a860c2c965252daeb3b",
"05784e2ddd36e41751a899186268263edfb435d41d2e97ab7301470bb6a4ea41",
"14f6e54ca44304acab2506f0732783d368df54ef6a4cf8a9891d40081905887f",
"cd59874f292973b725ae4304dffb2cada7f... | 1.311545 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 489b8b90ca2398257824128cf4031db805449f1eb10e69bf47bf4cf540eec1e3 | [
"C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
"O=C(O)c1cccc(Cl)n1",
"CN=C=O",
"C1COCO1",
"CCc1ccc(S(=O)(=O)O)cc1",
"CCCCCCCCCBr",
"CC(C)CCCCCOC(=O)CCS"
] | [
"cab722165edfd08eaf65bcc39008b090697164acb456bfee7347de678ac93894",
"c469def366502ecf12fce27e583ef97cdff77f3d1acf212a763bcf1e13df777a",
"7ef63a4c2f4d01d57ad78c28fcd48eda4458227e2540edc8feef4a2f6608c7f8",
"6329f6891f70fdfd32d72476abbefb6363ac07912b1d5c569a6dead6d6807ea4",
"818423023cd15fce9addcae62d81fdc2882... | 1.311545 |
pubchem:743063 | CC[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@]2(C)[C@H]1O | 93f64fac72727f5367f2dc06c45fa7ce41d486b1f9747ab124d7c762668dd8dd | [
"C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
"O=C(O)c1cccc(Cl)n1",
"CN=C=O",
"C1COCO1",
"CCc1ccc(S(=O)(=O)O)cc1",
"CCCCCCCCCBr",
"CC(C)CCCCCOC(=O)CCS"
] | [
"cab722165edfd08eaf65bcc39008b090697164acb456bfee7347de678ac93894",
"c469def366502ecf12fce27e583ef97cdff77f3d1acf212a763bcf1e13df777a",
"7ef63a4c2f4d01d57ad78c28fcd48eda4458227e2540edc8feef4a2f6608c7f8",
"6329f6891f70fdfd32d72476abbefb6363ac07912b1d5c569a6dead6d6807ea4",
"818423023cd15fce9addcae62d81fdc2882... | 1.310711 |
pubchem:743063 | CC[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@]2(C)[C@H]1O | 93f64fac72727f5367f2dc06c45fa7ce41d486b1f9747ab124d7c762668dd8dd | [
"CCCn1cc[n+](C)c1C",
"Oc1ccc2ccc3cccc4ccc1c2c34",
"C[C@@H](O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12",
"CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1",
"O=C(Cl)C(Cl)(Cl)Cl",
"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1",
"CC(C)C(=O)c1ccccc1"
] | [
"590d37db6fcc348cf46cc032339810b3c2b92862116cf6f78f7183069ce72790",
"7a69b351bbe39f78f9ddd64a3cf2a0bbc1f9fead42fa434ab2952ef335437b31",
"dab1813d7b3cb7bf192857fdb0f1ec01ba1fcf78ca64c8ea0a5a7efeccf053b9",
"7a612863ed71112ed445243fcff56974a9fddfeb545b7e5131a41ba504a6152d",
"ee00d62d78c294ee458b7b06a9e402472c4... | 1.310711 |
pubchem:743063 | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | caea56d0bbcc7a28a2e778532b0a4e97b20112198a3368f08e41c1bdd9563523 | [
"CCCn1cc[n+](C)c1C",
"Oc1ccc2ccc3cccc4ccc1c2c34",
"C[C@@H](O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12",
"CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1",
"O=C(Cl)C(Cl)(Cl)Cl",
"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1",
"CC(C)C(=O)c1ccccc1"
] | [
"590d37db6fcc348cf46cc032339810b3c2b92862116cf6f78f7183069ce72790",
"7a69b351bbe39f78f9ddd64a3cf2a0bbc1f9fead42fa434ab2952ef335437b31",
"dab1813d7b3cb7bf192857fdb0f1ec01ba1fcf78ca64c8ea0a5a7efeccf053b9",
"7a612863ed71112ed445243fcff56974a9fddfeb545b7e5131a41ba504a6152d",
"ee00d62d78c294ee458b7b06a9e402472c4... | 1.3096 |
pubchem:743063 | CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | caea56d0bbcc7a28a2e778532b0a4e97b20112198a3368f08e41c1bdd9563523 | [
"CCC1(CC)C(=O)NC(=O)NC1=O",
"Cn1c(N)nc2[nH]cnc2c1=O",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"CC(=O)OC/C=C(/C)CCC=C(C)C",
"Cc1occc1SSc1ccoc1C",
"Cc1cccc(OCCOc2cccc(C)c2)c1",
"CCNS(=O)(=O)c1ccc(C)cc1"
] | [
"ad87086efc8e887e43a822c07afd5e969d84a66229dfc7fd841100c22a52e3a6",
"6989ddaa81717c33b28566b905d5902e9e2b01cb18e551f37eb82bc8bff6069f",
"20148d1ede7805526f2c2ddbd256e3f64e9a858eda2158cf0a15162a10d26888",
"8b75970b104b2c4cba5f2c7df8da4003f9decc8a75efe71cf62e79fc9762e811",
"00ed3a979111b18d4c5db16bce4e928b197... | 1.3096 |
pubchem:743063 | C#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC | 8aeafaefbb53a72f6d13764363857e508802cbbb25171c0c68f35d60a3dd1765 | [
"CCC1(CC)C(=O)NC(=O)NC1=O",
"Cn1c(N)nc2[nH]cnc2c1=O",
"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O",
"CC(=O)OC/C=C(/C)CCC=C(C)C",
"Cc1occc1SSc1ccoc1C",
"Cc1cccc(OCCOc2cccc(C)c2)c1",
"CCNS(=O)(=O)c1ccc(C)cc1"
] | [
"ad87086efc8e887e43a822c07afd5e969d84a66229dfc7fd841100c22a52e3a6",
"6989ddaa81717c33b28566b905d5902e9e2b01cb18e551f37eb82bc8bff6069f",
"20148d1ede7805526f2c2ddbd256e3f64e9a858eda2158cf0a15162a10d26888",
"8b75970b104b2c4cba5f2c7df8da4003f9decc8a75efe71cf62e79fc9762e811",
"00ed3a979111b18d4c5db16bce4e928b197... | 1.309045 |
pubchem:743063 | C#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC | 8aeafaefbb53a72f6d13764363857e508802cbbb25171c0c68f35d60a3dd1765 | [
"C[N+]1([O-])[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2",
"CC(=O)OCC=C(C)C",
"CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CC[C@@H]21",
"CCCOC(=O)NCCCN(C)C",
"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",
"NNc1ccccc1",
"CCCC[n+]1ccc(C)cc1"
] | [
"82718cffc28a584f46ddf21b366a475fa311350338951a5e2859353b40f8b35f",
"73f988f85e76072905ab7344302a8843fd1c2ba37984612df87755cbf0da3c32",
"41bee45d066bebdbe82e817e434bc7a75bfb6e6baa8f7c3d871ea292ade9c25b",
"ce13bab3154fe258641654423f217dabe029eddef0b13b7a8b05d556cf13ac2e",
"d4adf7552f483d90fa886b8fe192106aefb... | 1.309045 |
pubchem:743063 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | c32f398a4104e591097df281107b863fe7135c6361cf5d352efb96e01939e39c | [
"C[N+]1([O-])[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2",
"CC(=O)OCC=C(C)C",
"CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CC[C@@H]21",
"CCCOC(=O)NCCCN(C)C",
"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",
"NNc1ccccc1",
"CCCC[n+]1ccc(C)cc1"
] | [
"82718cffc28a584f46ddf21b366a475fa311350338951a5e2859353b40f8b35f",
"73f988f85e76072905ab7344302a8843fd1c2ba37984612df87755cbf0da3c32",
"41bee45d066bebdbe82e817e434bc7a75bfb6e6baa8f7c3d871ea292ade9c25b",
"ce13bab3154fe258641654423f217dabe029eddef0b13b7a8b05d556cf13ac2e",
"d4adf7552f483d90fa886b8fe192106aefb... | 1.308767 |
pubchem:743063 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | c32f398a4104e591097df281107b863fe7135c6361cf5d352efb96e01939e39c | [
"CCCSC(=O)N(CCC)CCC",
"O=C(Cc1ccccc1)OCc1ccccc1",
"O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O",
"CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O",
"Oc1ccc(Cl)cc1",
"c1ccc(CN2CCNCC2)cc1",
"[2H]C([2H])([2H])[C@H](N)Cc1ccccc1"
] | [
"ca8379edb9a8f247832459ea0ffdd53bf1dfea5e3302716c6cc3b40a6c7598b9",
"c2fc6037d360eb6d3964db33a2b4ebd4b2cf43bffb0e8c31b05630603f3bab06",
"a57410553f4bb34467b58f3012179f65ec881db9f23594ff2f4d7722216e3fe2",
"25ce77d8033b84a6de457b51b4547d50f28a132c3af7ce89d55e71ebba837875",
"193583dd9596d11021d1f2f61419c8addb9... | 1.308767 |
pubchem:743063 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"CCCSC(=O)N(CCC)CCC",
"O=C(Cc1ccccc1)OCc1ccccc1",
"O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O",
"CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O",
"Oc1ccc(Cl)cc1",
"c1ccc(CN2CCNCC2)cc1",
"[2H]C([2H])([2H])[C@H](N)Cc1ccccc1"
] | [
"ca8379edb9a8f247832459ea0ffdd53bf1dfea5e3302716c6cc3b40a6c7598b9",
"c2fc6037d360eb6d3964db33a2b4ebd4b2cf43bffb0e8c31b05630603f3bab06",
"a57410553f4bb34467b58f3012179f65ec881db9f23594ff2f4d7722216e3fe2",
"25ce77d8033b84a6de457b51b4547d50f28a132c3af7ce89d55e71ebba837875",
"193583dd9596d11021d1f2f61419c8addb9... | 1.308663 |
pubchem:743063 | CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | a87bf7a6221b6ab108615862e1fe42ad064eb51f20c35573a3f9967cbdd5e0c9 | [
"CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC",
"CCCCOC(=O)c1ccccc1C(=O)OCCCC",
"NCCO",
"CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1",
"Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",
"CC[N+](=O)[O-]",
"CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1"
] | [
"0a2a35586382b4e1701111583a19ab64257c8f99f86851bdd5b33022121b4daa",
"26d13530d02d2de2c68fb234fdeeb6875ba09c04aa8ee8b1184c5bf734853867",
"4976275c1ba8e4ac07b8b07e746a7bcefaab5f668ff027903a2869511480e972",
"b179bd420339ad6aacc0c941ba62bba1003d9a8e8dc16b5c9a8b516059b9d8be",
"0e1eca7a9ca73eb7f50113f7560d8ad8118... | 1.308663 |
pubchem:743063 | Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O | 4c6163c7aff94eaf44498dc49d0bca849829d7fec9add05a474b9f0fb21add81 | [
"CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC",
"CCCCOC(=O)c1ccccc1C(=O)OCCCC",
"NCCO",
"CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1",
"Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",
"CC[N+](=O)[O-]",
"CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1"
] | [
"0a2a35586382b4e1701111583a19ab64257c8f99f86851bdd5b33022121b4daa",
"26d13530d02d2de2c68fb234fdeeb6875ba09c04aa8ee8b1184c5bf734853867",
"4976275c1ba8e4ac07b8b07e746a7bcefaab5f668ff027903a2869511480e972",
"b179bd420339ad6aacc0c941ba62bba1003d9a8e8dc16b5c9a8b516059b9d8be",
"0e1eca7a9ca73eb7f50113f7560d8ad8118... | 1.308394 |
pubchem:743063 | Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O | 4c6163c7aff94eaf44498dc49d0bca849829d7fec9add05a474b9f0fb21add81 | [
"CCC(CO)CO",
"N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2",
"CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3",
"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1",
"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1",
"NCC1CCC(C(=O)O)CC1",
"O=C(O)c1cc(Cl)ccc1Cl"
] | [
"c22ef2a944ed3172becca6c85c30132b924cf288ea5321cc8b0419aee9817ed7",
"aa8f17e4a48c6d15ad811ece913fe3e087ea5401a6fe94a8cf6a9dae8bfa89d0",
"932305a3638c7dfc035f5bdcd7ea203a80611e9e6246786afece76621abe3132",
"d0e8f5de9bc91b3df89b85b5ba36f0cfce7611ee02af8ae734f9989d9f85e10b",
"8ff9f1568dd56e41a863625cdd526fd27d4... | 1.308394 |
pubchem:743063 | COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1 | 85776994fbfa35626e9c6b6682d4c5289494dc5edefb6778e0772e96fdbacef2 | [
"CCC(CO)CO",
"N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2",
"CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3",
"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1",
"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1",
"NCC1CCC(C(=O)O)CC1",
"O=C(O)c1cc(Cl)ccc1Cl"
] | [
"c22ef2a944ed3172becca6c85c30132b924cf288ea5321cc8b0419aee9817ed7",
"aa8f17e4a48c6d15ad811ece913fe3e087ea5401a6fe94a8cf6a9dae8bfa89d0",
"932305a3638c7dfc035f5bdcd7ea203a80611e9e6246786afece76621abe3132",
"d0e8f5de9bc91b3df89b85b5ba36f0cfce7611ee02af8ae734f9989d9f85e10b",
"8ff9f1568dd56e41a863625cdd526fd27d4... | 1.307378 |
pubchem:743063 | COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1 | 85776994fbfa35626e9c6b6682d4c5289494dc5edefb6778e0772e96fdbacef2 | [
"Brc1cccc(-c2ccccc2)c1",
"CC(=O)C1=C(C)C2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C",
"CCCSC(=O)Cl",
"Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)[C@H]2SC1",
"CCOC(=O)Cc1ccc(-c2ccccc2)cc1",
"OCC(CO)(CBr)CBr",
"CCCC/C=C\\CCCCCCCCCC=O"
] | [
"0121c9cb2d65bc21524c6f83f94cb5cebdb27b090665fb1ed7483860457d60fd",
"f9d78803c38e542b9397714337ad85c7130ca78a4c8dd12d732811e8ae0c464d",
"5cd9d506415767b853a822a569b63f5c31d2f46147171436ee3840a88cb9d34d",
"8c6d9723f53c3b9cba85420c8a4bd4ea689cb52f24f9fd2dcc2245b78b3291a6",
"688656312d7625c6e1de57efa2e8cf6160a... | 1.307378 |
pubchem:743063 | CC#C[C@]1(O)CC[C@H]2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)C[C@@]21C | f8027358c148b652c662d453b64bbc40e7ce3a9fe2f0b056fc1b19d29cf0bae9 | [
"Brc1cccc(-c2ccccc2)c1",
"CC(=O)C1=C(C)C2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C",
"CCCSC(=O)Cl",
"Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)[C@H]2SC1",
"CCOC(=O)Cc1ccc(-c2ccccc2)cc1",
"OCC(CO)(CBr)CBr",
"CCCC/C=C\\CCCCCCCCCC=O"
] | [
"0121c9cb2d65bc21524c6f83f94cb5cebdb27b090665fb1ed7483860457d60fd",
"f9d78803c38e542b9397714337ad85c7130ca78a4c8dd12d732811e8ae0c464d",
"5cd9d506415767b853a822a569b63f5c31d2f46147171436ee3840a88cb9d34d",
"8c6d9723f53c3b9cba85420c8a4bd4ea689cb52f24f9fd2dcc2245b78b3291a6",
"688656312d7625c6e1de57efa2e8cf6160a... | 1.307378 |
pubchem:743063 | CC#C[C@]1(O)CC[C@H]2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)C[C@@]21C | f8027358c148b652c662d453b64bbc40e7ce3a9fe2f0b056fc1b19d29cf0bae9 | [
"CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O",
"O=C(O)c1ccccc1",
"N=C(N)NCCCCN=C(N)N",
"O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"Cc1ccc(C(C)C)c(O)c1",
"c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1"
] | [
"211760fdab1e00e35a57714a09b143e0ce35d84a6d368593b8ce5887af8ca923",
"fb7121a404676cf43e907eaabfb098af18557ab9d043e43ecef0481b99d8d8f1",
"eebf29451120b51d4fb168f0290652eb61e7f71de2f453a499ab7a2c500b1b3b",
"08f0245bc571a35ff0288d15f977aeef8c1a66bd4cf52113f599117a5b38156b",
"6565891afbf567b9f5f3260173f3a6ce255... | 1.307378 |
pubchem:743063 | COCc1c(-c2ccc(F)cc2)c(=CC[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1=C(C)C | 5d1698e085d856fa132df5a643783a89a158e20fb5ee55a217948d326add06e6 | [
"CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O",
"O=C(O)c1ccccc1",
"N=C(N)NCCCCN=C(N)N",
"O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"Cc1ccc(C(C)C)c(O)c1",
"c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1"
] | [
"211760fdab1e00e35a57714a09b143e0ce35d84a6d368593b8ce5887af8ca923",
"fb7121a404676cf43e907eaabfb098af18557ab9d043e43ecef0481b99d8d8f1",
"eebf29451120b51d4fb168f0290652eb61e7f71de2f453a499ab7a2c500b1b3b",
"08f0245bc571a35ff0288d15f977aeef8c1a66bd4cf52113f599117a5b38156b",
"6565891afbf567b9f5f3260173f3a6ce255... | 1.306822 |
pubchem:743063 | COCc1c(-c2ccc(F)cc2)c(=CC[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1=C(C)C | 5d1698e085d856fa132df5a643783a89a158e20fb5ee55a217948d326add06e6 | [
"CCC[N+]1(C)CCCCC1",
"O=c1[nH]c(=O)c2c[nH]nc2[nH]1",
"C=CC(C)(O)CCC=C(C)C",
"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",
"BrCC(Br)(Br)Br",
"S=C=Nc1ccccc1",
"C=CC(C)(CCC=C(C)C)OC=O"
] | [
"c57dc96081d76b1229afd16e9392bcdb8c18181c10b62aecbe6d1512678964f2",
"a4a9e56e747227eef7df8fb4be79d1507772813b3ffa3de240c48fa4d122451f",
"2db8df98067d2cff246f086453cb266a3d47daea7044cb50473d03bddf789433",
"046ec19d6564df71ccee2aa083b2702e1aacb9516d25989f91aca8e71e46fd1c",
"f079da49b27e3d9631bc120adab4b7ca950... | 1.306822 |
pubchem:743063 | CC(=O)C1CC[C@H]2C3=CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C | 8c0285c262fa35329ba06129d7d51b12ba19d703085e92dfc815fe88490e3c8f | [
"CCC[N+]1(C)CCCCC1",
"O=c1[nH]c(=O)c2c[nH]nc2[nH]1",
"C=CC(C)(O)CCC=C(C)C",
"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",
"BrCC(Br)(Br)Br",
"S=C=Nc1ccccc1",
"C=CC(C)(CCC=C(C)C)OC=O"
] | [
"c57dc96081d76b1229afd16e9392bcdb8c18181c10b62aecbe6d1512678964f2",
"a4a9e56e747227eef7df8fb4be79d1507772813b3ffa3de240c48fa4d122451f",
"2db8df98067d2cff246f086453cb266a3d47daea7044cb50473d03bddf789433",
"046ec19d6564df71ccee2aa083b2702e1aacb9516d25989f91aca8e71e46fd1c",
"f079da49b27e3d9631bc120adab4b7ca950... | 1.306366 |
pubchem:743063 | CC(=O)C1CC[C@H]2C3=CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C | 8c0285c262fa35329ba06129d7d51b12ba19d703085e92dfc815fe88490e3c8f | [
"O=C1CCCCCCCCCCC1",
"C=O",
"Cc1cccc(C)c1NC(=O)N=C1CCCN1C",
"CCCCCCCCCCCCc1ccccc1",
"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC",
"OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1"
] | [
"208c48ab7148e1f98ddd82ca7aca7966077927d43f606c4ea09c0594fd29b2ca",
"b8bb80bb41bc93969bb5a606783dfd6648042576bce5878b86533f43894afb8a",
"5151144794cc253d314a71d731c75af9fd5e1fb31fb8de4b39bafa41349eaaef",
"9041e489790809521551374bd69faf6dcc1daa904e1716c4425cc645a8078490",
"f6ae86bcfbd370210b8f5c8ccb8cf672a90... | 1.306366 |
pubchem:743063 | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | a1b08d47f4c6eca2375c7b3e4e3b2244b8a9e868352bea06f23a5c6def761107 | [
"O=C1CCCCCCCCCCC1",
"C=O",
"Cc1cccc(C)c1NC(=O)N=C1CCCN1C",
"CCCCCCCCCCCCc1ccccc1",
"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC",
"OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1"
] | [
"208c48ab7148e1f98ddd82ca7aca7966077927d43f606c4ea09c0594fd29b2ca",
"b8bb80bb41bc93969bb5a606783dfd6648042576bce5878b86533f43894afb8a",
"5151144794cc253d314a71d731c75af9fd5e1fb31fb8de4b39bafa41349eaaef",
"9041e489790809521551374bd69faf6dcc1daa904e1716c4425cc645a8078490",
"f6ae86bcfbd370210b8f5c8ccb8cf672a90... | 1.305711 |
pubchem:743063 | CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | a1b08d47f4c6eca2375c7b3e4e3b2244b8a9e868352bea06f23a5c6def761107 | [
"C[C@H](N)[C@H](O)c1cccc(O)c1",
"c1coc(CNc2ncnc3[nH]cnc23)c1",
"COC(C)(C)CC(C)=O",
"O=[N+]([O-])c1ccc(O)cc1",
"CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1",
"N#Cc1c(Cl)cccc1Cl",
"CCCc1ccccc1"
] | [
"b82eb6ad3b723d793efe07a1d71e8048ddded2192431e30aa6272dff9d87f3f3",
"cb408561b029f0d9f2c8622632ded813a67f0bb228bd60ea7ba5f3cd18a6a614",
"b4b1cf60aaf10a27c3fed59d07ec7fab28d0508c36f8a110ec512047e4b1e108",
"45b4bf14191c6d24b6bd8bd3e6d7b8759b2673190f50833cbf53ac9bcd7f362a",
"a2ae5c6459d42ab18cf842567508abdd09e... | 1.305711 |
pubchem:743063 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O | f58eed05ea9eb6b3bee864427e8593ef9cce49923b006737c5de458901bb3d0f | [
"C[C@H](N)[C@H](O)c1cccc(O)c1",
"c1coc(CNc2ncnc3[nH]cnc23)c1",
"COC(C)(C)CC(C)=O",
"O=[N+]([O-])c1ccc(O)cc1",
"CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1",
"N#Cc1c(Cl)cccc1Cl",
"CCCc1ccccc1"
] | [
"b82eb6ad3b723d793efe07a1d71e8048ddded2192431e30aa6272dff9d87f3f3",
"cb408561b029f0d9f2c8622632ded813a67f0bb228bd60ea7ba5f3cd18a6a614",
"b4b1cf60aaf10a27c3fed59d07ec7fab28d0508c36f8a110ec512047e4b1e108",
"45b4bf14191c6d24b6bd8bd3e6d7b8759b2673190f50833cbf53ac9bcd7f362a",
"a2ae5c6459d42ab18cf842567508abdd09e... | 1.305156 |
pubchem:743063 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O | f58eed05ea9eb6b3bee864427e8593ef9cce49923b006737c5de458901bb3d0f | [
"CNCCCN1c2ccccc2CCc2ccccc21",
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
"C=C[C@@H](C)CCC=C(C)C",
"Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1",
"C=CC(=O)OCCCCCC(C)C",
"CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"COC(C)COC(C)COC(C)CO"
] | [
"c7c3b08fcea030c0c7c5f89ca67464812373a13380c999556db331722fe3d57d",
"c3e363d55fc00e2b7080b621ef13d0e45b02aa9589fb5ee6a368400bd52095fa",
"42fd2039cfadcd3dc634096b7ee6169f7f1cfa2f04bd128cb24ea1079b186c01",
"379cdc2b5773bd55debb4cd89151e5eaf2a53cf0537197fd38edfa6959659142",
"820ebcc7575819c22ecc699c886eac22deb... | 1.305156 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | 058fcb4401d5445aba54505b0443fbd8962808926d5eb407cb7a2ffffad3e7b8 | [
"CNCCCN1c2ccccc2CCc2ccccc21",
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1",
"C=C[C@@H](C)CCC=C(C)C",
"Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1",
"C=CC(=O)OCCCCCC(C)C",
"CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1",
"COC(C)COC(C)COC(C)CO"
] | [
"c7c3b08fcea030c0c7c5f89ca67464812373a13380c999556db331722fe3d57d",
"c3e363d55fc00e2b7080b621ef13d0e45b02aa9589fb5ee6a368400bd52095fa",
"42fd2039cfadcd3dc634096b7ee6169f7f1cfa2f04bd128cb24ea1079b186c01",
"379cdc2b5773bd55debb4cd89151e5eaf2a53cf0537197fd38edfa6959659142",
"820ebcc7575819c22ecc699c886eac22deb... | 1.305156 |
pubchem:743063 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | 058fcb4401d5445aba54505b0443fbd8962808926d5eb407cb7a2ffffad3e7b8 | [
"O=C(O)C(O)C(O)C(O)C(O)CO",
"Cc1cccc2ccccc12",
"COc1nc(N)nc2[nH]cnc12",
"COC(=O)CC(=O)C(C)(C)C",
"c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1",
"CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"O=c1[nH]cnc2[nH]cnc12"
] | [
"c9fee5b862e514588c1de08feed1172acb164ee110be326a133794538373fb24",
"3ad78bc6cb29b6b1d43431559ef70940f4d6251d36f8e9dffae00a94c7d4e8f2",
"11a606a0c6b41695038c8efdbc5b7e9d89b2bf95f13ea3fde679881753570e6b",
"7491bdc8992c2bfe0210c206b19796fe1bff12f0f1bb9f43399616a5f68778db",
"1c2213a964c13ffcffe2be5cfa5162769d5... | 1.305156 |
pubchem:743063 | C=CCNc1c(O)cc2c(O)c1C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)N2 | 03493b4f907f221bf1d59327604e99e2c4cc2c6a953fe85b182e710ab2668d03 | [
"O=C(O)C(O)C(O)C(O)C(O)CO",
"Cc1cccc2ccccc12",
"COc1nc(N)nc2[nH]cnc12",
"COC(=O)CC(=O)C(C)(C)C",
"c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1",
"CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"O=c1[nH]cnc2[nH]cnc12"
] | [
"c9fee5b862e514588c1de08feed1172acb164ee110be326a133794538373fb24",
"3ad78bc6cb29b6b1d43431559ef70940f4d6251d36f8e9dffae00a94c7d4e8f2",
"11a606a0c6b41695038c8efdbc5b7e9d89b2bf95f13ea3fde679881753570e6b",
"7491bdc8992c2bfe0210c206b19796fe1bff12f0f1bb9f43399616a5f68778db",
"1c2213a964c13ffcffe2be5cfa5162769d5... | 1.3046 |
pubchem:743063 | C=CCNc1c(O)cc2c(O)c1C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)N2 | 03493b4f907f221bf1d59327604e99e2c4cc2c6a953fe85b182e710ab2668d03 | [
"CCCC[N+]1(C)CCCC1",
"C[Si](Cl)(c1ccccc1)c1ccccc1",
"OCCCl",
"CCC(C)O",
"COc1ccc(N)c(C)c1",
"CCCCCC1=CCCC1=O",
"CC(C)(CO)C(O)C(=O)NCCCC(=O)O"
] | [
"b7b148aa396126393ed813e2edf443f557b5b64ba75c711334529421afee2ead",
"a246a4023a5a39b2bedfd750c5c98651605d502d1bd73104dc39c5fe94b0175e",
"70c847f63ce586da47dfa7ac8c25586a1abbee2b002b0b271b9c3044d50699fe",
"6c20e777b174e2eaa2153c543ca353bea277bb7ffc8bdf5221ca57b607ff5072",
"93632dec19bbe9699abf7303ca15092003d... | 1.3046 |
pubchem:743063 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"CCCC[N+]1(C)CCCC1",
"C[Si](Cl)(c1ccccc1)c1ccccc1",
"OCCCl",
"CCC(C)O",
"COc1ccc(N)c(C)c1",
"CCCCCC1=CCCC1=O",
"CC(C)(CO)C(O)C(=O)NCCCC(=O)O"
] | [
"b7b148aa396126393ed813e2edf443f557b5b64ba75c711334529421afee2ead",
"a246a4023a5a39b2bedfd750c5c98651605d502d1bd73104dc39c5fe94b0175e",
"70c847f63ce586da47dfa7ac8c25586a1abbee2b002b0b271b9c3044d50699fe",
"6c20e777b174e2eaa2153c543ca353bea277bb7ffc8bdf5221ca57b607ff5072",
"93632dec19bbe9699abf7303ca15092003d... | 1.304503 |
pubchem:743063 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CNCC(O)c1ccc(O)cc1",
"CN1[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2",
"O=C(O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O",
"CCCCN=C=O",
"CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl",
"CC(C)(S)C(N)C(=O)O"
] | [
"75995bc6a699744992214e07f4ef91c19f25fcdeffb1f74f2f200fa57831bdd0",
"91acfd093444cbd6a4610d76de00ccabb0814f9e0dc172d458ff4d372702b122",
"1049fd86ae0b932b64b8c1cc5986d10962321754bf9ccee05204c10f97c9aa96",
"a78b2ce255ea44d48ca026a30f14286c937bb8153b2961b1f9160f80537d498e",
"d3c3022298f0a342c122173f4886b85f792... | 1.304503 |
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