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:948 | C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl | c521c0d67302f8db4cfd5252683ed6613ea3ecca1d6b2c6e456261de34c0e4da | [
"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
"CCCOC(=O)c1ccccc1C(=O)OCCC",
"COC(=O)c1ccccc1N",
"CCOCC(=O)O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]",
"C=CCOC(=O)c1ccccc1N",
"Cc1ccccc1"
] | [
"a37d53930b10884349ba7b193f0f5ccfa69044b1b843db615ba14930737df2c3",
"20b5bb72ad4ef21e168a8c11b8ac26be3f96b4e51b39fc042ee96d5a445ebd22",
"26c52a96cfe834d940e4a5aa5d64811c39e8a7a7c4bb330402e68513aaf8db44",
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"564c8f40df7b251451bb32864ec07535a66... | 1.25 |
pubchem:948 | C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl | c521c0d67302f8db4cfd5252683ed6613ea3ecca1d6b2c6e456261de34c0e4da | [
"CCC(C)C(=O)O",
"CN(C)CCOC(c1ccccc1)c1ccccc1",
"ClCCCCl",
"CC[N+](=O)[O-]",
"Cc1ccc(O)c(C)c1",
"CCC(C)(OO)OOC(C)(CC)OO",
"Nc1cc(Cl)ccc1Cl"
] | [
"f0ed37ede5e707d59d2091fd0b350ffcea771aa4b93da3cb96e0eca7e8b88c31",
"477295b5e8203a3bd7aa8e229f3e7ad0c01578d26797d4aab87e739937820112",
"1768fd8ddc6c82fdfae144ffd4751219f0e7be9a0a795721ccb18619bdaece56",
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"a5327da4983b717667c258cd11bc824f0d9... | 1.25 |
pubchem:948 | C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | 49adbad608b41dce6cbf99e247509573161bec644ac51cdc96d837507bbf969a | [
"CCC(C)C(=O)O",
"CN(C)CCOC(c1ccccc1)c1ccccc1",
"ClCCCCl",
"CC[N+](=O)[O-]",
"Cc1ccc(O)c(C)c1",
"CCC(C)(OO)OOC(C)(CC)OO",
"Nc1cc(Cl)ccc1Cl"
] | [
"f0ed37ede5e707d59d2091fd0b350ffcea771aa4b93da3cb96e0eca7e8b88c31",
"477295b5e8203a3bd7aa8e229f3e7ad0c01578d26797d4aab87e739937820112",
"1768fd8ddc6c82fdfae144ffd4751219f0e7be9a0a795721ccb18619bdaece56",
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"a5327da4983b717667c258cd11bc824f0d9... | 1.25 |
pubchem:948 | C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | 49adbad608b41dce6cbf99e247509573161bec644ac51cdc96d837507bbf969a | [
"Clc1ccccc1Cl",
"Cc1ccc([N+](=O)[O-])cc1C",
"CCCCC(CC)COCC1CO1",
"Oc1ccc(O)o1",
"Nc1ccc(-c2ccccc2)cc1",
"CCC(C)(C)C(=O)O",
"CC1(N)CCC(C(C)(C)N)CC1"
] | [
"ea41328694e99204b2183e12a932ab94a4c3578b73254aa27f088453bc27be78",
"82bd4ac3f4cb9406e5d5cc191aad0cfb1d3e8c946140c1645b61999be093090f",
"66f6d573f9d13fb5bb4fad982db92c98bbbc7afdf21a7db2dd594840f435361f",
"e8b30b2caffd72033112eccd84cb0f7e6b255d4634c81fcad54e45f6410abe2f",
"4415d6ae6cfb96323491554f426f2394dff... | 1.25 |
pubchem:948 | N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 | b880a19706d9c37769ba9d465ad2b65823415d04168340ced6fddefc08b6409b | [
"Clc1ccccc1Cl",
"Cc1ccc([N+](=O)[O-])cc1C",
"CCCCC(CC)COCC1CO1",
"Oc1ccc(O)o1",
"Nc1ccc(-c2ccccc2)cc1",
"CCC(C)(C)C(=O)O",
"CC1(N)CCC(C(C)(C)N)CC1"
] | [
"ea41328694e99204b2183e12a932ab94a4c3578b73254aa27f088453bc27be78",
"82bd4ac3f4cb9406e5d5cc191aad0cfb1d3e8c946140c1645b61999be093090f",
"66f6d573f9d13fb5bb4fad982db92c98bbbc7afdf21a7db2dd594840f435361f",
"e8b30b2caffd72033112eccd84cb0f7e6b255d4634c81fcad54e45f6410abe2f",
"4415d6ae6cfb96323491554f426f2394dff... | 1.25 |
pubchem:948 | N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 | b880a19706d9c37769ba9d465ad2b65823415d04168340ced6fddefc08b6409b | [
"Cc1ccc(N)cc1Cl",
"CC(=O)OC(C)C",
"c1ccccc1",
"CCN(CC)c1cccc(O)c1",
"Cc1cccc(C)c1O",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1"
] | [
"7eb061c59652cbf8f8ba09f06f2a48de4bbffc5494b43d9dc7221a5f83cc9620",
"f086e9ab41896c5b9e4623c04439a51baa05412badffb230c0f2f00b73b2dd78",
"13cad05ca8f49c509e5b7be8c67668484344ebf2b2d12b03b295f14d4b1c32d1",
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"637d03ff9811d980cfd46d49bf50db1c93a... | 1.25 |
pubchem:948 | NC1=NC(S)C2N=CN=C2N1 | 4bce02dce8b46d156c0a8fbb83ca48d319e258552091b61755284cabcf380a1c | [
"Cc1ccc(N)cc1Cl",
"CC(=O)OC(C)C",
"c1ccccc1",
"CCN(CC)c1cccc(O)c1",
"Cc1cccc(C)c1O",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1"
] | [
"7eb061c59652cbf8f8ba09f06f2a48de4bbffc5494b43d9dc7221a5f83cc9620",
"f086e9ab41896c5b9e4623c04439a51baa05412badffb230c0f2f00b73b2dd78",
"13cad05ca8f49c509e5b7be8c67668484344ebf2b2d12b03b295f14d4b1c32d1",
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"637d03ff9811d980cfd46d49bf50db1c93a... | 1.25 |
pubchem:948 | NC1=NC(S)C2N=CN=C2N1 | 4bce02dce8b46d156c0a8fbb83ca48d319e258552091b61755284cabcf380a1c | [
"Nc1cccc(N)c1",
"CNC(=O)O/N=C/C(C)(C)SC",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl",
"CCC(C)=O",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O",
"CCCCCCCCCC(=O)O",
"CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC"
] | [
"169075cfd2c61e05c15321f6ed8c56cc205d0b9edf0b5bebde5bb8296686d941",
"3b00c283b54f4170647947702c07cdcf46193f678f10022b42d094ed35ffbdd6",
"58d068a231d060087e3996e31e4e44140dae7b09f5559f7b4578f64744e932ac",
"a6d7f82acf053a5cec9fa7ed55c11e87a5305315978cf13091f18af82ebcd16c",
"a7e2c680155bfdee68a0e0dceb040c8a6e9... | 1.25 |
pubchem:948 | O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 | cd03188759596b792d34bbed065582aebcb1349c5091e1d4aad886688956e2df | [
"Nc1cccc(N)c1",
"CNC(=O)O/N=C/C(C)(C)SC",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl",
"CCC(C)=O",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O",
"CCCCCCCCCC(=O)O",
"CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC"
] | [
"169075cfd2c61e05c15321f6ed8c56cc205d0b9edf0b5bebde5bb8296686d941",
"3b00c283b54f4170647947702c07cdcf46193f678f10022b42d094ed35ffbdd6",
"58d068a231d060087e3996e31e4e44140dae7b09f5559f7b4578f64744e932ac",
"a6d7f82acf053a5cec9fa7ed55c11e87a5305315978cf13091f18af82ebcd16c",
"a7e2c680155bfdee68a0e0dceb040c8a6e9... | 1.25 |
pubchem:948 | O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 | cd03188759596b792d34bbed065582aebcb1349c5091e1d4aad886688956e2df | [
"C=CC(=O)OCC(CC)CCCC",
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"O=C(O)c1cc(Cl)cc(Cl)c1",
"CN=C=S",
"Cc1ccc2ccccc2c1",
"CC=Cc1ccc(O)c(OC)c1",
"CCN(C(=O)N(CC)c1ccccc1)c1ccccc1"
] | [
"3432a36211fe29df554c83c0658702dfde22b6f04f541acbd3f100d22f763f95",
"87722bfe2ccb0dece5446cd5318fa1c5025f4bafd41fe4e8a2e01088716debb0",
"54b775d611ebb6e1e8617d70c0d023f61b0b361a39431346b66a5b27b105b1cd",
"eba28e7b61370bb2b76b10b6df96e019eddc701d8722ecf03e39d9dd5aa40bb0",
"5c4296c9e02fbf6e5df63bb781e75c97324... | 1.25 |
pubchem:948 | CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | 68a6a22f2ffb0d5d5b6f218d818b4f495e4be342c8fafe5d8018c0a12371a972 | [
"C=CC(=O)OCC(CC)CCCC",
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"O=C(O)c1cc(Cl)cc(Cl)c1",
"CN=C=S",
"Cc1ccc2ccccc2c1",
"CC=Cc1ccc(O)c(OC)c1",
"CCN(C(=O)N(CC)c1ccccc1)c1ccccc1"
] | [
"3432a36211fe29df554c83c0658702dfde22b6f04f541acbd3f100d22f763f95",
"87722bfe2ccb0dece5446cd5318fa1c5025f4bafd41fe4e8a2e01088716debb0",
"54b775d611ebb6e1e8617d70c0d023f61b0b361a39431346b66a5b27b105b1cd",
"eba28e7b61370bb2b76b10b6df96e019eddc701d8722ecf03e39d9dd5aa40bb0",
"5c4296c9e02fbf6e5df63bb781e75c97324... | 1.25 |
pubchem:948 | CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | 68a6a22f2ffb0d5d5b6f218d818b4f495e4be342c8fafe5d8018c0a12371a972 | [
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"N#CC(O)c1ccccc1",
"ClCCl",
"Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=S(=O)(Cl)c1ccccc1",
"COC1=CC(=O)OC(CCc2ccccc2)C1",
"O=c1[nH]ncc2ccccc12"
] | [
"74bd35809c023393212381198ef1531866d1ab59b7236777d43d18cb12587f63",
"1af753043374d08faf30a9756e9b2233fc7de4f43943b094ebf7041f5da8345f",
"a910e51b8ef4ac4d666448ee01498b8eb2f2be869d162bd731b186354d9d154f",
"3b61cb07a087c336652862aea2b44e0a2730f373583656618198fe86544f8da4",
"66a637c9bf28ff0fff86116e716bd382731... | 1.25 |
pubchem:948 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"N#CC(O)c1ccccc1",
"ClCCl",
"Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=S(=O)(Cl)c1ccccc1",
"COC1=CC(=O)OC(CCc2ccccc2)C1",
"O=c1[nH]ncc2ccccc12"
] | [
"74bd35809c023393212381198ef1531866d1ab59b7236777d43d18cb12587f63",
"1af753043374d08faf30a9756e9b2233fc7de4f43943b094ebf7041f5da8345f",
"a910e51b8ef4ac4d666448ee01498b8eb2f2be869d162bd731b186354d9d154f",
"3b61cb07a087c336652862aea2b44e0a2730f373583656618198fe86544f8da4",
"66a637c9bf28ff0fff86116e716bd382731... | 1.25 |
pubchem:948 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"O=[N+]([O-])c1ccccc1Nc1ccccc1",
"O=c1cc(-c2ccccc2)oc2ccccc12",
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc2ncccc2c1",
"ON=C1CCCCC1",
"O=Cc1ccc(Cl)cc1Cl"
] | [
"c0db04e20a0b3cfb20c852c9d4d89f3dba936143ee0bd29470f5e0b758d260a1",
"bf0b7f58151c67183604a24959435b14155f15e9a1eb060ea46f16aaeaa9d917",
"f276233f63c9ef126b48cc9349aaa060a20d02813a0ea2c5e31f17b91e8128c1",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"a8daf8c5800683abd84e08e8a2110091831... | 1.25 |
pubchem:948 | N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 | d539496011690b01f04b965b3b90af77043aab440c44e567d40b2364c5272653 | [
"O=[N+]([O-])c1ccccc1Nc1ccccc1",
"O=c1cc(-c2ccccc2)oc2ccccc12",
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc2ncccc2c1",
"ON=C1CCCCC1",
"O=Cc1ccc(Cl)cc1Cl"
] | [
"c0db04e20a0b3cfb20c852c9d4d89f3dba936143ee0bd29470f5e0b758d260a1",
"bf0b7f58151c67183604a24959435b14155f15e9a1eb060ea46f16aaeaa9d917",
"f276233f63c9ef126b48cc9349aaa060a20d02813a0ea2c5e31f17b91e8128c1",
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"a8daf8c5800683abd84e08e8a2110091831... | 1.25 |
pubchem:948 | N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 | d539496011690b01f04b965b3b90af77043aab440c44e567d40b2364c5272653 | [
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"O=C(O)c1ccc(C(=O)O)cc1",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"CCCCCCCCC/C=C/Cc1cc(O)oc1O",
"Cc1ccc(S(=O)(=O)O)cc1C",
"O=C1CCCCC1",
"O=C(O)c1ccc(CO)o1"
] | [
"d834484f4933d58e8f92a50f6aeacb450f19ec2b9ed9d0f2754b471abca5b322",
"db9e8b7acc2922d1be8c2fd932537775e903ac5b6965de42db5413b7162c86b5",
"4fc57077fcdbee2ece2cca7fe6b0d6a2f0938b5545ce0e756369ae185ea916ae",
"74aaab7753206ed71b99fd396057eaa78b27575f517703dc169c4c20361784e6",
"b4a00828a660241b9dca95322cb6b07ddbf... | 1.25 |
pubchem:948 | CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 | 51026cf193212049c099ac20cf7c2ad46d9743a9da951ad741f8c9be17b426c1 | [
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"O=C(O)c1ccc(C(=O)O)cc1",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O",
"CCCCCCCCC/C=C/Cc1cc(O)oc1O",
"Cc1ccc(S(=O)(=O)O)cc1C",
"O=C1CCCCC1",
"O=C(O)c1ccc(CO)o1"
] | [
"d834484f4933d58e8f92a50f6aeacb450f19ec2b9ed9d0f2754b471abca5b322",
"db9e8b7acc2922d1be8c2fd932537775e903ac5b6965de42db5413b7162c86b5",
"4fc57077fcdbee2ece2cca7fe6b0d6a2f0938b5545ce0e756369ae185ea916ae",
"74aaab7753206ed71b99fd396057eaa78b27575f517703dc169c4c20361784e6",
"b4a00828a660241b9dca95322cb6b07ddbf... | 1.25 |
pubchem:948 | CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 | 51026cf193212049c099ac20cf7c2ad46d9743a9da951ad741f8c9be17b426c1 | [
"c1ccc(OCC2CO2)cc1",
"C=CCN=C=S",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"Oc1ccc(O)c2c(O)cccc12",
"CCCCCCC(=O)O",
"CN(C)C(=O)Cl",
"Cc1cccc(C(=O)O)c1"
] | [
"5d442635b41069af2ad0350ffb7d1118b92933d63262872f6fdc2da5710f8cbc",
"43d3a9abd9631c9a998cb9937931306dec105bd6f938b8b6fa38e3a78ef33fd4",
"2370db913b18aa019c6768541a7e502372cfcec2c1b2b67d8e17ee598723baf6",
"5ec7fa046c51e2b36a133e4212d5cf2cb55defae693794b07c27971383138924",
"8f2d1ee68a8f7c851bf7a4bc6a33788bd31... | 1.25 |
pubchem:948 | O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | 3e3ac2589296aa9fa8591402b69dbbc77d4449e11373e3524aee239b5c6e69f6 | [
"c1ccc(OCC2CO2)cc1",
"C=CCN=C=S",
"O=C(Cl)c1ccccc1[N+](=O)[O-]",
"Oc1ccc(O)c2c(O)cccc12",
"CCCCCCC(=O)O",
"CN(C)C(=O)Cl",
"Cc1cccc(C(=O)O)c1"
] | [
"5d442635b41069af2ad0350ffb7d1118b92933d63262872f6fdc2da5710f8cbc",
"43d3a9abd9631c9a998cb9937931306dec105bd6f938b8b6fa38e3a78ef33fd4",
"2370db913b18aa019c6768541a7e502372cfcec2c1b2b67d8e17ee598723baf6",
"5ec7fa046c51e2b36a133e4212d5cf2cb55defae693794b07c27971383138924",
"8f2d1ee68a8f7c851bf7a4bc6a33788bd31... | 1.25 |
pubchem:948 | O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | 3e3ac2589296aa9fa8591402b69dbbc77d4449e11373e3524aee239b5c6e69f6 | [
"C=CC(=O)NCNC(=O)C=C",
"CC(C)Cc1nccs1",
"COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1",
"c1ccncc1",
"ClC(Br)Br",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12",
"COC(=O)CC#N"
] | [
"67a34385622c0c261bf903f59c9bd9c38a1e5e72cb8a4da8a16461bdd9d251dd",
"526edb290224bb36e1ce957a0b64ea1df8d392a273248727b1735880a0b9f77e",
"6a7fd82ab12bf33207f8ffbebb5f88f167bef97980842fd0873ce2850f8641d5",
"75c7a4b0b41e43900bfb8055909b37897a5e104541d35413384b7ff9a1c88b83",
"e8034c11c655815844988846ac9678b031d... | 1.25 |
pubchem:948 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"C=CC(=O)NCNC(=O)C=C",
"CC(C)Cc1nccs1",
"COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1",
"c1ccncc1",
"ClC(Br)Br",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12",
"COC(=O)CC#N"
] | [
"67a34385622c0c261bf903f59c9bd9c38a1e5e72cb8a4da8a16461bdd9d251dd",
"526edb290224bb36e1ce957a0b64ea1df8d392a273248727b1735880a0b9f77e",
"6a7fd82ab12bf33207f8ffbebb5f88f167bef97980842fd0873ce2850f8641d5",
"75c7a4b0b41e43900bfb8055909b37897a5e104541d35413384b7ff9a1c88b83",
"e8034c11c655815844988846ac9678b031d... | 1.25 |
pubchem:948 | O=C(CCl)c1ccccc1 | 3649a7cfa591ec5ff72a0beaf1f3a60e455a06406613aa5894434a4b92947e37 | [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CCCCOCCO",
"Nc1c2c(nc3ccccc13)CCCC2",
"C=CCc1ccc2c(c1)OCO2",
"[O-][Br+2]([O-])O",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"Cc1cc(C)cc([N+](=O)[O-])c1"
] | [
"28fe5b1ee316a92d116f29f1a5244860520b95215497aedea19035ed89e4957e",
"00d461195d46fe69b0db4c0fcabefeb4f077ba3d48c38e2680da5f00459b8826",
"d4b9602f5a9d0c859d99f8eb9b483b44d3c412829c70df5f693908576fbdf002",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"783ed87c8fd871698fcd34803ea6d61fd6e... | 1.25 |
pubchem:948 | CC(C)Nc1ccc(Nc2ccccc2)cc1 | 6100837e9c5d44d03a01aa6f0e5df093330150da0d49053d4e963d8095a85235 | [
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CCCCOCCO",
"Nc1c2c(nc3ccccc13)CCCC2",
"C=CCc1ccc2c(c1)OCO2",
"[O-][Br+2]([O-])O",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"Cc1cc(C)cc([N+](=O)[O-])c1"
] | [
"28fe5b1ee316a92d116f29f1a5244860520b95215497aedea19035ed89e4957e",
"00d461195d46fe69b0db4c0fcabefeb4f077ba3d48c38e2680da5f00459b8826",
"d4b9602f5a9d0c859d99f8eb9b483b44d3c412829c70df5f693908576fbdf002",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"783ed87c8fd871698fcd34803ea6d61fd6e... | 1.25 |
pubchem:948 | CC(C)Nc1ccc(Nc2ccccc2)cc1 | 6100837e9c5d44d03a01aa6f0e5df093330150da0d49053d4e963d8095a85235 | [
"CCCCCCCC(=O)O",
"CC(C)N=C=NC(C)C",
"CCCCC(CC)CNCC(CC)CCCC",
"Cc1ccc(CO)cc1",
"Oc1cc(Cl)c(Cl)c(Cl)c1",
"CCCC=O",
"c1nc[nH]n1"
] | [
"650a76d642912c075abe0f1cbcfff59aa302f4925ab2d8fb9f65ba9d2489b40d",
"e1efd725bf9b1c7218ab3ce9601bd0a512d9665064b728bf4adffdcfe333a1a2",
"a9c91ba7949c4a367d9dd69e127944cb0804a20ac1ebdf846f7a39fb05e326b9",
"4296b3ea87752d6eb973f98cfa79a1e67c0707c105016d5b89ac8788dc59f827",
"768dd7c67db3069d9c4cc33c2ea91b5fdcc... | 1.25 |
pubchem:948 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"CCCCCCCC(=O)O",
"CC(C)N=C=NC(C)C",
"CCCCC(CC)CNCC(CC)CCCC",
"Cc1ccc(CO)cc1",
"Oc1cc(Cl)c(Cl)c(Cl)c1",
"CCCC=O",
"c1nc[nH]n1"
] | [
"650a76d642912c075abe0f1cbcfff59aa302f4925ab2d8fb9f65ba9d2489b40d",
"e1efd725bf9b1c7218ab3ce9601bd0a512d9665064b728bf4adffdcfe333a1a2",
"a9c91ba7949c4a367d9dd69e127944cb0804a20ac1ebdf846f7a39fb05e326b9",
"4296b3ea87752d6eb973f98cfa79a1e67c0707c105016d5b89ac8788dc59f827",
"768dd7c67db3069d9c4cc33c2ea91b5fdcc... | 1.25 |
pubchem:948 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"CCCCOCCOCCSC#N",
"O=Cc1cccc(Br)c1",
"OC1CCCCC1",
"O=[N+]([O-])/C=C/c1ccccc1",
"O=Cc1ccccc1Cl",
"Cc1occc(=O)c1O",
"CN(C)CCC(c1ccccc1)c1ccccn1"
] | [
"d90051f76ab1947deea1d874917aef454569cb95f34aab0daf94de57bdc76957",
"51bdd8e44e20a95b9c0efead6edaa2983dcaa53e805ae15738978678e3eca83a",
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b",
"7c76cbfd595991f18b520554ac524ddf02d... | 1.25 |
pubchem:948 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"CCCCOCCOCCSC#N",
"O=Cc1cccc(Br)c1",
"OC1CCCCC1",
"O=[N+]([O-])/C=C/c1ccccc1",
"O=Cc1ccccc1Cl",
"Cc1occc(=O)c1O",
"CN(C)CCC(c1ccccc1)c1ccccn1"
] | [
"d90051f76ab1947deea1d874917aef454569cb95f34aab0daf94de57bdc76957",
"51bdd8e44e20a95b9c0efead6edaa2983dcaa53e805ae15738978678e3eca83a",
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b",
"7c76cbfd595991f18b520554ac524ddf02d... | 1.25 |
pubchem:948 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"C[Si](C)(C)Cl",
"c1ccc(-c2ccccc2)cc1",
"CCOc1cc(OCC)c(C(C)=O)cc1OCC",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"C(=C\\c1ccccc1)\\c1ccccc1"
] | [
"49087d02b9278a49de1464baa9cbd08ec0a978bc784bd715cc47ab587a305e8c",
"27dacb226b18e24b40e3483c9d0e363c7a15bdec559d81ec8d9e8a3e342ad2f2",
"3f0f186b4af0f9850d59bfd557fae64b1cf8e07ccea1511e21028558de8ce2d9",
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"025fe9f06b10ea5a8198cb531687e59651f... | 1.25 |
pubchem:948 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"C[Si](C)(C)Cl",
"c1ccc(-c2ccccc2)cc1",
"CCOc1cc(OCC)c(C(C)=O)cc1OCC",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"C(=C\\c1ccccc1)\\c1ccccc1"
] | [
"49087d02b9278a49de1464baa9cbd08ec0a978bc784bd715cc47ab587a305e8c",
"27dacb226b18e24b40e3483c9d0e363c7a15bdec559d81ec8d9e8a3e342ad2f2",
"3f0f186b4af0f9850d59bfd557fae64b1cf8e07ccea1511e21028558de8ce2d9",
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"025fe9f06b10ea5a8198cb531687e59651f... | 1.25 |
pubchem:948 | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | a3edc1672f8bc116c93f3c7604f39620cfbf58f0088f760dc85dd24945a6a89b | [
"CC(=O)Nc1ccc(C(=O)O)cc1",
"NC(=O)c1cccc([N+](=O)[O-])c1",
"Cc1ccc(C)cc1",
"C=CC1CO1",
"C=CC(=O)OC",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CCCCC(CC)CO"
] | [
"a87ed5c2aa28ed23d8e63f432be06938987acf61cb6c05eea4a5bb48fedc7458",
"e9d9e59253f8981cd7f171087b322196eaed35cf8310e50ed184d7b101930104",
"da8f08afbbddb678308f291c8a9a114f1c7765266a31db19521ca4de9bf4c8a1",
"e43d0924888ef4016488efbe8e83745fe4e6344e01401190323dc178e54292b8",
"7eef9856e5d090f08a9653a9e2a7e84e712... | 1.25 |
pubchem:948 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"CC(=O)Nc1ccc(C(=O)O)cc1",
"NC(=O)c1cccc([N+](=O)[O-])c1",
"Cc1ccc(C)cc1",
"C=CC1CO1",
"C=CC(=O)OC",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CCCCC(CC)CO"
] | [
"a87ed5c2aa28ed23d8e63f432be06938987acf61cb6c05eea4a5bb48fedc7458",
"e9d9e59253f8981cd7f171087b322196eaed35cf8310e50ed184d7b101930104",
"da8f08afbbddb678308f291c8a9a114f1c7765266a31db19521ca4de9bf4c8a1",
"e43d0924888ef4016488efbe8e83745fe4e6344e01401190323dc178e54292b8",
"7eef9856e5d090f08a9653a9e2a7e84e712... | 1.25 |
pubchem:948 | C=CC(=O)OCCCCCCOC(=O)C=C | 7b5643914abfaab0406ed4321e470b0ef896330e1ef2cac28dd4093283026fcc | [
"CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"O=C1CCO1",
"c1ccc(CSCc2ccccc2)cc1",
"Cl/C=C\\Cl",
"CCCCCC/C(C=O)=C\\c1ccccc1",
"O=CNc1ccccc1"
] | [
"a9b5f6c3e98db693eef6fd705624ca6dd942f97551997e2890cd1c0b547037da",
"4dc74a450466dd038c0d25842d16001702a7be61a038e388cb7566182fe65f62",
"89c662ab4c85a17f6e1cf5456064c78b5d1687ce3aef6fee546761926b715849",
"95deb211f35cc492f122020dc68b3f7f4357f76a8c3669d30cde7ba4b57d1468",
"a992e5e56a458743b929069465e6e623dca... | 1.25 |
pubchem:948 | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | 6be8d5af508c19433f56814945f33e457d010f342b0a0adefe482551e2451d7c | [
"CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"O=C1CCO1",
"c1ccc(CSCc2ccccc2)cc1",
"Cl/C=C\\Cl",
"CCCCCC/C(C=O)=C\\c1ccccc1",
"O=CNc1ccccc1"
] | [
"a9b5f6c3e98db693eef6fd705624ca6dd942f97551997e2890cd1c0b547037da",
"4dc74a450466dd038c0d25842d16001702a7be61a038e388cb7566182fe65f62",
"89c662ab4c85a17f6e1cf5456064c78b5d1687ce3aef6fee546761926b715849",
"95deb211f35cc492f122020dc68b3f7f4357f76a8c3669d30cde7ba4b57d1468",
"a992e5e56a458743b929069465e6e623dca... | 1.25 |
pubchem:948 | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C | 6be8d5af508c19433f56814945f33e457d010f342b0a0adefe482551e2451d7c | [
"Oc1cccc(Nc2ccccc2)c1",
"CCCCC(CC)COCCCN",
"OCC(Cl)CCl",
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1",
"OCCBr",
"S=C=S"
] | [
"378c7ee32027c829b57bddcf5a1e5228377ac11c14ff6ce4a87a86bb8908aa08",
"3624b57ce4b1211face8f2ea5450b94438f68ec5da2cae6e3575d60e541c609a",
"56ef1e6b5283fb4160724652e0759685d82f7fb1a057da1b4a1e475ea4d4b044",
"e2f95e0a6707cca1f655bf627ad1be152148add94b5f002a174eccf5356244ae",
"356aff16676a881ca4c15464d8c14165cea... | 1.25 |
pubchem:948 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"Oc1cccc(Nc2ccccc2)c1",
"CCCCC(CC)COCCCN",
"OCC(Cl)CCl",
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1",
"OCCBr",
"S=C=S"
] | [
"378c7ee32027c829b57bddcf5a1e5228377ac11c14ff6ce4a87a86bb8908aa08",
"3624b57ce4b1211face8f2ea5450b94438f68ec5da2cae6e3575d60e541c609a",
"56ef1e6b5283fb4160724652e0759685d82f7fb1a057da1b4a1e475ea4d4b044",
"e2f95e0a6707cca1f655bf627ad1be152148add94b5f002a174eccf5356244ae",
"356aff16676a881ca4c15464d8c14165cea... | 1.25 |
pubchem:948 | C[Hg]Cl | b97e715af1205e7384c5761edead78ac42d6330832f3f17056ba9ca4604ab181 | [
"CCOC(C)(C)C",
"Nc1cccc(O)c1",
"CCN(CC)N=O",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H... | [
"198f9e8e79cd92d703bef42baad10343b9415b13a9c1d993a40c211c235f586f",
"34cab2c18efe63ab441c99487051efa8a9e1a40ce0b43c12e843be83625e655a",
"5556f2c81e9d2a41480cff8642aec313f5c4731efbb2990f62a3b98b59069921",
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"11bae16e20a8c31219a5b3a304a11ab2c49... | 1.25 |
pubchem:960 | 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 | [
"C1=CCC=C1",
"Cc1ccco1",
"CNC(=O)N(c1ccccc1)c1ccccc1",
"COc1cc([C@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3O[C@@H]2CO)ccc1O",
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",
"CC(C)[N+](=O)[O-]",
"C1OCOCO1"
] | [
"0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d",
"35be47f042d874ec92f55f325242414173707c6a08c8e174c04689673a69df53",
"2fc7209f4cdc43d2c5fc446b458eff69c871c83faa8679df79bae5fd244e8a12",
"ea0fc26cfd224f4810e101d12c1bdeb97196a333e36ca3a4d70bbf33950ebac6",
"e5fdd17e9097a896e45f99c54f4a218b3cc... | 1.336678 |
pubchem:960 | 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 | [
"Cc1cc(C)cc(N)c1",
"Nc1cccc2c(N)cccc12",
"CCC(C)(C)OC",
"O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1",
"Cc1ccc([N+](=O)[O-])c(C)c1",
"CC(=O)NS(=O)(=O)c1ccc(N)cc1",
"Cc1ccc([N+](=O)[O-])c(N)c1"
] | [
"1aa621b1d38a32c6c49a3dc4a3394af0a92c9365674a18723f38ccc82eb4b905",
"2d1526facc27ee524e66cfd74ac8dc0d397ae66154b33c42cb0ddee340b2de0b",
"630b5f1785376bee629f3d5692ba8c48974a5875e6c75a11394e205705e95bfa",
"6748186915cf10639a95d10a4e3340987531c4cd85e1e92ac443609e7cda94be",
"0ba4ff29fe6c8a2544df03383cd556a8104... | 1.336678 |
pubchem:960 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"Cc1cc(C)cc(N)c1",
"Nc1cccc2c(N)cccc12",
"CCC(C)(C)OC",
"O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1",
"Cc1ccc([N+](=O)[O-])c(C)c1",
"CC(=O)NS(=O)(=O)c1ccc(N)cc1",
"Cc1ccc([N+](=O)[O-])c(N)c1"
] | [
"1aa621b1d38a32c6c49a3dc4a3394af0a92c9365674a18723f38ccc82eb4b905",
"2d1526facc27ee524e66cfd74ac8dc0d397ae66154b33c42cb0ddee340b2de0b",
"630b5f1785376bee629f3d5692ba8c48974a5875e6c75a11394e205705e95bfa",
"6748186915cf10639a95d10a4e3340987531c4cd85e1e92ac443609e7cda94be",
"0ba4ff29fe6c8a2544df03383cd556a8104... | 1.326672 |
pubchem:960 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"CC(=O)OCC(COC(C)=O)OC(C)=O",
"CCCC(=O)Cl",
"NC(=O)c1ccccc1[N+](=O)[O-]",
"ClCCBr",
"O=C(O)c1cc(Cl)ccc1Cl",
"CCCCC(CC)CO",
"CC(=O)OC/C=C(\\C)CCC=C(C)C"
] | [
"b66fbf1565b4af45d6be71572952cee0a9811b54690a49ff8eac467ea796c69c",
"5bc59cee9ac85a26c7e33bb572938d0415ac766c65d18f4d5e5c2b2c76aaf433",
"117ef05b09c04fa9e03029bf1051d3c26725470e0b4974d5d16fcb2e12503bee",
"bee8a9174ce3fb66b5f6a29c33f8bc14bd3698c23906225d45f454dafc1a284a",
"8597ddc437d436dda646a6da9cd4768768e... | 1.326672 |
pubchem:960 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"CC(=O)OCC(COC(C)=O)OC(C)=O",
"CCCC(=O)Cl",
"NC(=O)c1ccccc1[N+](=O)[O-]",
"ClCCBr",
"O=C(O)c1cc(Cl)ccc1Cl",
"CCCCC(CC)CO",
"CC(=O)OC/C=C(\\C)CCC=C(C)C"
] | [
"b66fbf1565b4af45d6be71572952cee0a9811b54690a49ff8eac467ea796c69c",
"5bc59cee9ac85a26c7e33bb572938d0415ac766c65d18f4d5e5c2b2c76aaf433",
"117ef05b09c04fa9e03029bf1051d3c26725470e0b4974d5d16fcb2e12503bee",
"bee8a9174ce3fb66b5f6a29c33f8bc14bd3698c23906225d45f454dafc1a284a",
"8597ddc437d436dda646a6da9cd4768768e... | 1.283333 |
pubchem:960 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C=CC1CC=CCC1",
"NNC(N)=O",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"CC(=O)O",
"CCN(CC)C(=O)c1cccc(C)c1",
"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1"
] | [
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"5eada6f9b8580fb102501e802647b2fb3537500baa59aa8910dcac8e20e6bc8f",
"2643958d2c17d7afdd111ccd9b96931dceb5cf1b0b3154afa2655793ca1ed313",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"b00014bedbaba3c96c5a7a9a3e5b442e486... | 1.283333 |
pubchem:960 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C=CC1CC=CCC1",
"NNC(N)=O",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"CC(=O)O",
"CCN(CC)C(=O)c1cccc(C)c1",
"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1"
] | [
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"5eada6f9b8580fb102501e802647b2fb3537500baa59aa8910dcac8e20e6bc8f",
"2643958d2c17d7afdd111ccd9b96931dceb5cf1b0b3154afa2655793ca1ed313",
"274711b114d6c63d34bde87ff1c964d42ebbb0f3656e34efc28e3ad08661c032",
"b00014bedbaba3c96c5a7a9a3e5b442e486... | 1.276667 |
pubchem:960 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"O=C(O)C(Cl)(Cl)Cl",
"Cn1c(=O)c2c(ncn2C)n(C)c1=O",
"CCCCCCCC(=O)O",
"CCOP(=S)(OCC)SCSC(C)(C)C",
"CN(C)c1ccc(N(C)C)cc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1"
] | [
"5b1d02456f73ba01d99d3724f1080a4a77a6704311db968448c28f1faac11dd1",
"caafd6ba967acba73e376d3303699b04ea050670bb6560e3f82e15bae668f2f3",
"693364cb16a9ea2db2493781a03775786357480fccd518a3e02a6df57493fcf4",
"650a76d642912c075abe0f1cbcfff59aa302f4925ab2d8fb9f65ba9d2489b40d",
"6f5b326ed7fb53bbb7bb62ea7031e8d51f2... | 1.276667 |
pubchem:960 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"O=C(O)C(Cl)(Cl)Cl",
"Cn1c(=O)c2c(ncn2C)n(C)c1=O",
"CCCCCCCC(=O)O",
"CCOP(=S)(OCC)SCSC(C)(C)C",
"CN(C)c1ccc(N(C)C)cc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1"
] | [
"5b1d02456f73ba01d99d3724f1080a4a77a6704311db968448c28f1faac11dd1",
"caafd6ba967acba73e376d3303699b04ea050670bb6560e3f82e15bae668f2f3",
"693364cb16a9ea2db2493781a03775786357480fccd518a3e02a6df57493fcf4",
"650a76d642912c075abe0f1cbcfff59aa302f4925ab2d8fb9f65ba9d2489b40d",
"6f5b326ed7fb53bbb7bb62ea7031e8d51f2... | 1.276667 |
pubchem:960 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCC(O)C(C)(C)C",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"Oc1ccc(Cl)cc1Cc1ccccc1",
"N#CC(=N)C(N)C#N",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"O=[N+]([O-])/C=C/c1ccccc1"
] | [
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"38942f2b41ff29e67dcc3cf8d16f99de62959acd271985fc43e9d29cabd19f93",
"d93198a79519c71071094e5a112ba4ba3e5fb7e90ab1a6b255930b4c5bdf5410",
"52dc15d59092aec911b7f55f508707f1f4b... | 1.276667 |
pubchem:960 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757 | [
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCC(O)C(C)(C)C",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"Oc1ccc(Cl)cc1Cc1ccccc1",
"N#CC(=N)C(N)C#N",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"O=[N+]([O-])/C=C/c1ccccc1"
] | [
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"38942f2b41ff29e67dcc3cf8d16f99de62959acd271985fc43e9d29cabd19f93",
"d93198a79519c71071094e5a112ba4ba3e5fb7e90ab1a6b255930b4c5bdf5410",
"52dc15d59092aec911b7f55f508707f1f4b... | 1.266667 |
pubchem:960 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | 43bc5da5610b7bc9d6fb3d95827c84adc27ecd8669dfc7de5d1e3a79bea7f757 | [
"CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O",
"C=CC(=O)CC",
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1ccc(O)c(C(=O)O)c1",
"COc1c2ccoc2cc2oc(=O)ccc12",
"CCC(=O)C=CC1=C(C)CCCC1(C)C",
"Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]"
] | [
"cacc96e825b1e46542ef77101366f26a4feaee86fded3fa19412ed41764af720",
"7154099b643037c3bce6044e292e70cbc475edcd93ec394eabdf4436c70caa1a",
"19aade61e32c9d66f2bdc78c1182c86328fc29cb5ab5367757058f9785e58407",
"27088ee5952f8a12073b80a3f77865c18bd6c52f9e2afe7a563f8e7cd86e855a",
"8668dff2dd77aa2f15fd17acadff4e49e2e... | 1.266667 |
pubchem:960 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O",
"C=CC(=O)CC",
"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1",
"Nc1ccc(O)c(C(=O)O)c1",
"COc1c2ccoc2cc2oc(=O)ccc12",
"CCC(=O)C=CC1=C(C)CCCC1(C)C",
"Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]"
] | [
"cacc96e825b1e46542ef77101366f26a4feaee86fded3fa19412ed41764af720",
"7154099b643037c3bce6044e292e70cbc475edcd93ec394eabdf4436c70caa1a",
"19aade61e32c9d66f2bdc78c1182c86328fc29cb5ab5367757058f9785e58407",
"27088ee5952f8a12073b80a3f77865c18bd6c52f9e2afe7a563f8e7cd86e855a",
"8668dff2dd77aa2f15fd17acadff4e49e2e... | 1.266667 |
pubchem:960 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"O=C(Cl)c1c(Cl)cccc1Cl",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"Cc1ccc2cccnc2c1",
"CN(C)N=Nc1[nH]cnc1C(N)=O",
"O=[N+]([O-])c1ccc(Cl)cc1",
"CNC(=O)Oc1cccc2ccccc12",
"O=NN(CCO)CCO"
] | [
"65754c3f9abea802cccfdc91f1e9010df5306b5d86f9621977af99cd3b03eba3",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"a509c674233c7c920c548b936146be8a2d5d79c2740fc429461868e7336f857d",
"7e776aba88f9feac6fbb25fb89736255a353669cc1d1dce9acf20c1c3a1f41dd",
"a42924c1516909a064774d11d60d8da32a4... | 1.266667 |
pubchem:960 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"O=C(Cl)c1c(Cl)cccc1Cl",
"O=[N+]([O-])c1ccccc1-c1ccccc1",
"Cc1ccc2cccnc2c1",
"CN(C)N=Nc1[nH]cnc1C(N)=O",
"O=[N+]([O-])c1ccc(Cl)cc1",
"CNC(=O)Oc1cccc2ccccc12",
"O=NN(CCO)CCO"
] | [
"65754c3f9abea802cccfdc91f1e9010df5306b5d86f9621977af99cd3b03eba3",
"032856a2a8e6c7cfb1f428d143a83edc4e19224472ed550d2c42b4f6f312fd1f",
"a509c674233c7c920c548b936146be8a2d5d79c2740fc429461868e7336f857d",
"7e776aba88f9feac6fbb25fb89736255a353669cc1d1dce9acf20c1c3a1f41dd",
"a42924c1516909a064774d11d60d8da32a4... | 1.266667 |
pubchem:960 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"CC(CCl)OC(C)CCl",
"Nc1ccc(Sc2ccc(N)cc2)cc1",
"C1CCOC1",
"S=C(S)NCCNC(=S)S",
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"NCCNc1cccc2ccccc12"
] | [
"d57fa3e8a552681ca39af1cd90d10c512b7d983a604b5273af8a87993c5a7938",
"1660e70ae7ad86f00ba96fdf72e1a7ebafcb7acb796753d158099144f2dabd2f",
"92623ccd36bc322bf260d54035ff640468c5ff006fe42959840eaa9126b6208e",
"8b2f276bfde16085ee4800446d914b7c60ec94a869a7560c836838f45d1526ee",
"ce88fec6f579e2a6b0f1be554608047d9a8... | 1.266667 |
pubchem:960 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"CC(CCl)OC(C)CCl",
"Nc1ccc(Sc2ccc(N)cc2)cc1",
"C1CCOC1",
"S=C(S)NCCNC(=S)S",
"O=P(O)(OCc1ccccc1)OCc1ccccc1",
"Nc1ccc(-c2ccc(N)c(O)c2)cc1O",
"NCCNc1cccc2ccccc12"
] | [
"d57fa3e8a552681ca39af1cd90d10c512b7d983a604b5273af8a87993c5a7938",
"1660e70ae7ad86f00ba96fdf72e1a7ebafcb7acb796753d158099144f2dabd2f",
"92623ccd36bc322bf260d54035ff640468c5ff006fe42959840eaa9126b6208e",
"8b2f276bfde16085ee4800446d914b7c60ec94a869a7560c836838f45d1526ee",
"ce88fec6f579e2a6b0f1be554608047d9a8... | 1.266667 |
pubchem:960 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"Cc1ccc(N)cc1O",
"CSSC",
"C=CCc1ccc(OC)c(OC)c1",
"COc1ccc(C)cc1N",
"CNC(=O)c1ccccc1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1"
] | [
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"7d8cb779f81792cb3346284bdc36d3e715c413886ee0ee2f7e3c751e3be26470",
"d9bd03cc379a5ac3d428846fce89d33008a80adcce83690e47e0f7cc33d10e55",
"5f0db5bb9682ae582b2f6c468cb4e4389017a79fa1a20301daa34f10a3daa736",
"1a3338eedd6bb9d870e7be7909c8f79485c... | 1.266667 |
pubchem:960 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"Cc1ccc(N)cc1O",
"CSSC",
"C=CCc1ccc(OC)c(OC)c1",
"COc1ccc(C)cc1N",
"CNC(=O)c1ccccc1",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1"
] | [
"4502710bb9722f14ec418a50d8b4fa3d6d0db3fc2c466b93bdea6e839dd30545",
"7d8cb779f81792cb3346284bdc36d3e715c413886ee0ee2f7e3c751e3be26470",
"d9bd03cc379a5ac3d428846fce89d33008a80adcce83690e47e0f7cc33d10e55",
"5f0db5bb9682ae582b2f6c468cb4e4389017a79fa1a20301daa34f10a3daa736",
"1a3338eedd6bb9d870e7be7909c8f79485c... | 1.263333 |
pubchem:960 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"C=CC(N)=O",
"CC1=CC(C)(C)Nc2ccccc21",
"C=C(C)C(=O)OCC(C)C",
"O=C(O)c1ccc(Cl)cc1Cl",
"CC(C)=O",
"FC(F)(F)c1ccc(Cl)cc1",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1"
] | [
"70c3bf5054d2b2b9c8504d387a132eaddad384ba115171950f723021eaca5729",
"cf08e032282ef83b28e0f920096c375841d169d6f419df21a25514333acfc0bc",
"2dfc8f9018e54406cf7b11d9029ffbfb684f659d00087544f737e384bbe7cd0e",
"541b4faa6612429ee9778e33d41f6f19dbd80c011c62e7f2728881a1d07f42d4",
"de84a3a5e7d86fb53fe767b079b6e324b7f... | 1.263333 |
pubchem:960 | NC1CCC(CC2CCC(N)CC2)CC1 | 5cc56acdc03c885dfd64f905dae9cc01a8c98ad09586bd3426a940eb72459248 | [
"C=CC(N)=O",
"CC1=CC(C)(C)Nc2ccccc21",
"C=C(C)C(=O)OCC(C)C",
"O=C(O)c1ccc(Cl)cc1Cl",
"CC(C)=O",
"FC(F)(F)c1ccc(Cl)cc1",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1"
] | [
"70c3bf5054d2b2b9c8504d387a132eaddad384ba115171950f723021eaca5729",
"cf08e032282ef83b28e0f920096c375841d169d6f419df21a25514333acfc0bc",
"2dfc8f9018e54406cf7b11d9029ffbfb684f659d00087544f737e384bbe7cd0e",
"541b4faa6612429ee9778e33d41f6f19dbd80c011c62e7f2728881a1d07f42d4",
"de84a3a5e7d86fb53fe767b079b6e324b7f... | 1.263333 |
pubchem:960 | NC1CCC(CC2CCC(N)CC2)CC1 | 5cc56acdc03c885dfd64f905dae9cc01a8c98ad09586bd3426a940eb72459248 | [
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"CCOP(=O)(CC)OCC",
"BrC/C=C/CBr",
"O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(C)c([N+](=O)[O-])c1",
"C1=CC2C3C=CC(C3)C2C1",
"CCCCCCCCC"
] | [
"87722bfe2ccb0dece5446cd5318fa1c5025f4bafd41fe4e8a2e01088716debb0",
"1f2b3f16a170853d5f19214a029d436d1b979cc49a01a0a87015f6631a629770",
"6d2a44dd638a72efc7e95cbe048e053dae680df3d5fd81c3cbabdb0b874d18bf",
"c8bb32f23be16320400915eb3d9f1163d0942021f86c477c81d850bdbcb18b0c",
"4c7f6cfc7beff06e581030b5c0bcdad6703... | 1.263333 |
pubchem:960 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"CCOP(=O)(CC)OCC",
"BrC/C=C/CBr",
"O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(C)c([N+](=O)[O-])c1",
"C1=CC2C3C=CC(C3)C2C1",
"CCCCCCCCC"
] | [
"87722bfe2ccb0dece5446cd5318fa1c5025f4bafd41fe4e8a2e01088716debb0",
"1f2b3f16a170853d5f19214a029d436d1b979cc49a01a0a87015f6631a629770",
"6d2a44dd638a72efc7e95cbe048e053dae680df3d5fd81c3cbabdb0b874d18bf",
"c8bb32f23be16320400915eb3d9f1163d0942021f86c477c81d850bdbcb18b0c",
"4c7f6cfc7beff06e581030b5c0bcdad6703... | 1.263333 |
pubchem:960 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CC(C)(C)OOC(C)(C)C",
"NC(N)=S",
"ClCC(Cl)CCl",
"O=Cc1ccco1",
"C=CC(=O)NCNC(=O)C=C",
"Oc1ccccc1",
"CC(C)OC(=O)Cc1ccccc1"
] | [
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"61c97a0e5bf59b60bddaf5b3298c5077c93cca4733a11c81533e5084deb2cad4",
"495fad66f5d4eea2df764357611310efe7bce5d6f6f07caf7b506b8c1e3bd7e6",
"4a5b4eb27d2e840289b00ae070745c0a016befde9ca4ee3b6516779e8db52fc2",
"67a34385622c0c261bf903f59c9bd9c38a1... | 1.263333 |
pubchem:960 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"CC(C)(C)OOC(C)(C)C",
"NC(N)=S",
"ClCC(Cl)CCl",
"O=Cc1ccco1",
"C=CC(=O)NCNC(=O)C=C",
"Oc1ccccc1",
"CC(C)OC(=O)Cc1ccccc1"
] | [
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"61c97a0e5bf59b60bddaf5b3298c5077c93cca4733a11c81533e5084deb2cad4",
"495fad66f5d4eea2df764357611310efe7bce5d6f6f07caf7b506b8c1e3bd7e6",
"4a5b4eb27d2e840289b00ae070745c0a016befde9ca4ee3b6516779e8db52fc2",
"67a34385622c0c261bf903f59c9bd9c38a1... | 1.26 |
pubchem:960 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"O=C(O)C(Br)CBr",
"c1ccc(CSCc2ccccc2)cc1",
"O=c1cc(-c2ccccc2)oc2ccccc12",
"Clc1ccc(Cl)c(Cl)c1",
"C=CCCCCCC",
"NS(=O)(=O)O"
] | [
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"95deb211f35cc492f122020dc68b3f7f4357f76a8c3669d30cde7ba4b57d1468",
"bf0b7f58151c67183604a24959435b14155f15e9a1eb060ea46f16aaeaa9d917",
"4fe0beb218e76d24b2c449cfac845b11001... | 1.26 |
pubchem:960 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl",
"O=C(O)C(Br)CBr",
"c1ccc(CSCc2ccccc2)cc1",
"O=c1cc(-c2ccccc2)oc2ccccc12",
"Clc1ccc(Cl)c(Cl)c1",
"C=CCCCCCC",
"NS(=O)(=O)O"
] | [
"410ccfc76f20b2dc47f078ed4e1dbe95b894527f8941c4a86836d81c4b86a855",
"2091c1467a4d45ff95a3d5cf2a2e14df1ec7b965356e905375033c9946b88f0a",
"95deb211f35cc492f122020dc68b3f7f4357f76a8c3669d30cde7ba4b57d1468",
"bf0b7f58151c67183604a24959435b14155f15e9a1eb060ea46f16aaeaa9d917",
"4fe0beb218e76d24b2c449cfac845b11001... | 1.26 |
pubchem:960 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"CC(COc1ccccc1)N(CCCl)Cc1ccccc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12",
"Cc1cccc(C)c1",
"NC(=O)c1ccc([N+](=O)[O-])cc1",
"COc1cc(OC)c(OC)cc1C=O",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=CC(C)(O)CCC=C(C)C"
] | [
"dee14dabba28e3d7550297365ad13c39bb0d615a7a96821e0755551123994fb9",
"779ff1fb5ce4265afc8b7db2f12164848832f1c2ef20a90841c7aac2e9cd83b4",
"f666b55c117f3166015743b5a43fe2a5a4454f6ff3cd92337839766291e8f8e1",
"b301593dc62dba07e8dc1d659de831a4a387739ad25a8a40a52c7115605a03e8",
"30329acf5d1e81e8c552ba9a87f14822f2f... | 1.26 |
pubchem:960 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"CC(COc1ccccc1)N(CCCl)Cc1ccccc1",
"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12",
"Cc1cccc(C)c1",
"NC(=O)c1ccc([N+](=O)[O-])cc1",
"COc1cc(OC)c(OC)cc1C=O",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1",
"C=CC(C)(O)CCC=C(C)C"
] | [
"dee14dabba28e3d7550297365ad13c39bb0d615a7a96821e0755551123994fb9",
"779ff1fb5ce4265afc8b7db2f12164848832f1c2ef20a90841c7aac2e9cd83b4",
"f666b55c117f3166015743b5a43fe2a5a4454f6ff3cd92337839766291e8f8e1",
"b301593dc62dba07e8dc1d659de831a4a387739ad25a8a40a52c7115605a03e8",
"30329acf5d1e81e8c552ba9a87f14822f2f... | 1.26 |
pubchem:960 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"Cc1ccc(S(N)(=O)=O)cc1",
"C=CCc1ccc2c(c1)OCO2",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H... | [
"9f0a71cfda349a9cb2364e8dfc172f38772fc3486da906e901c7e8e759cc41a9",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"cd43e60b007952d63d824e78db8fd09740a1f3fc22f1d76e5b04961359e4de18",
"8ce680451e9403ad44e8a2426a627de96ff93e7e15ece047f7cee8d07ef07732",
"22584443d9512992310760c9871e3e6bdb3... | 1.26 |
pubchem:960 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"Cc1ccc(S(N)(=O)=O)cc1",
"C=CCc1ccc2c(c1)OCO2",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl",
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H... | [
"9f0a71cfda349a9cb2364e8dfc172f38772fc3486da906e901c7e8e759cc41a9",
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"cd43e60b007952d63d824e78db8fd09740a1f3fc22f1d76e5b04961359e4de18",
"8ce680451e9403ad44e8a2426a627de96ff93e7e15ece047f7cee8d07ef07732",
"22584443d9512992310760c9871e3e6bdb3... | 1.253333 |
pubchem:960 | O=C(CCl)c1ccc(Cl)cc1Cl | a6773e0a63bff945fb02be14ea2d44ec4d2cb89ba7244ead1a2917393441d7d7 | [
"CCOCC(=O)O",
"Oc1ccccc1Cl",
"CCN(CC)CCO",
"O=C(O)c1cccc(Cl)c1",
"C=CC(C)=O",
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
"O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]"
] | [
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"cb9cc56561229a8c2b47022b62190d1a54b51ed3c4a529226915d3a660c91a6b",
"8257181278f65a73e6325083a023dedfdecf16c3f709a015b45cbdf70d58aac3",
"2974ea48a6fe07ff3065d16ae4ad99421fe3a985794d8a478ef53689988baf7e",
"90879436de220b5329bff00dc7c7e39da90... | 1.253333 |
pubchem:960 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"CCOCC(=O)O",
"Oc1ccccc1Cl",
"CCN(CC)CCO",
"O=C(O)c1cccc(Cl)c1",
"C=CC(C)=O",
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1",
"O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]"
] | [
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"cb9cc56561229a8c2b47022b62190d1a54b51ed3c4a529226915d3a660c91a6b",
"8257181278f65a73e6325083a023dedfdecf16c3f709a015b45cbdf70d58aac3",
"2974ea48a6fe07ff3065d16ae4ad99421fe3a985794d8a478ef53689988baf7e",
"90879436de220b5329bff00dc7c7e39da90... | 1.253333 |
pubchem:960 | Nc1c2ccccc2nc2ccccc12 | 4b7a039b276c315b99ac57790b057c2ad32f8bbbda75bb3636518afaa0d7eb1e | [
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",
"COP(=S)(OC)SCn1nnc2ccccc2c1=O",
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"CN=C=O",
"CCCCCCCCC1CO1",
"NNC(N)=S",
"O=[N+]([O-])c1cccc(I)c1"
] | [
"c0c3b108dfa28247e67f5e22df88f4100fbbfd01e990bcb74036f688226b3841",
"e365421f0376b6a222c7c676a8489cff0d5e5455b7635fe60739c5d70f343718",
"f276233f63c9ef126b48cc9349aaa060a20d02813a0ea2c5e31f17b91e8128c1",
"7ef63a4c2f4d01d57ad78c28fcd48eda4458227e2540edc8feef4a2f6608c7f8",
"a11b051183134dc8add34e317684f96a7d6... | 1.253333 |
pubchem:960 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",
"COP(=S)(OC)SCn1nnc2ccccc2c1=O",
"Cc1cc(=O)n(-c2ccccc2)[nH]1",
"CN=C=O",
"CCCCCCCCC1CO1",
"NNC(N)=S",
"O=[N+]([O-])c1cccc(I)c1"
] | [
"c0c3b108dfa28247e67f5e22df88f4100fbbfd01e990bcb74036f688226b3841",
"e365421f0376b6a222c7c676a8489cff0d5e5455b7635fe60739c5d70f343718",
"f276233f63c9ef126b48cc9349aaa060a20d02813a0ea2c5e31f17b91e8128c1",
"7ef63a4c2f4d01d57ad78c28fcd48eda4458227e2540edc8feef4a2f6608c7f8",
"a11b051183134dc8add34e317684f96a7d6... | 1.25 |
pubchem:960 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"COc1cc(/C=C/c2ccccc2)oc(=O)c1",
"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"CCOCCO",
"O=NO",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"C=C(C#N)C(=O)OCC"
] | [
"f923cbb4879c8b50225dc0d8a3ccb758bf139a03d1379a824d3af25858a47032",
"cecc746ec1917270b56a4e813b79eae12ffd3f36f422746f252ea1f463946624",
"9176053c0500afac68068a2b36ff748470bb6e99204f5c8ef0e5cb3954d009ba",
"6f2723925ee808cdb2408122d7aaee5701ead918612f06fb91d66d91d68f43e1",
"b16587e1d1f0cec1fa2c993397ad8361170... | 1.25 |
pubchem:960 | O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | 8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d | [
"COc1cc(/C=C/c2ccccc2)oc(=O)c1",
"Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"CCOCCO",
"O=NO",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"C=C(C#N)C(=O)OCC"
] | [
"f923cbb4879c8b50225dc0d8a3ccb758bf139a03d1379a824d3af25858a47032",
"cecc746ec1917270b56a4e813b79eae12ffd3f36f422746f252ea1f463946624",
"9176053c0500afac68068a2b36ff748470bb6e99204f5c8ef0e5cb3954d009ba",
"6f2723925ee808cdb2408122d7aaee5701ead918612f06fb91d66d91d68f43e1",
"b16587e1d1f0cec1fa2c993397ad8361170... | 1.25 |
pubchem:960 | O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | 8b6a078c20df8c97eaeb581b4c52931eb6e1c86d71f32c0714da3023da02626d | [
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"C=COC(C)=O",
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"ClC/C=C/CCl",
"C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"Cc1cccc(C(=O)O)c1",
"CCNCC"
] | [
"b79643ec58c04266ad05571f11f1f5cbc1ff1dd5146ce819fe7e90c32f1099aa",
"0f1111070b0fb3cc02059a3d12fef1f54f1d62fb48e95130a5fe9ef301beed4d",
"e2f95e0a6707cca1f655bf627ad1be152148add94b5f002a174eccf5356244ae",
"809ce6115535b51e6d04904cde789f47652041077b4294c61a5aae6f298cac8a",
"f0dca690b4353ac2627991b96cbc6614bdf... | 1.25 |
pubchem:960 | CC(=O)C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 303380da89cc42595d69b0d699ec5a11216641966bf6655e3db182008b099467 | [
"CC(C=O)Cc1ccc(C(C)(C)C)cc1",
"C=COC(C)=O",
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"ClC/C=C/CCl",
"C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",
"Cc1cccc(C(=O)O)c1",
"CCNCC"
] | [
"b79643ec58c04266ad05571f11f1f5cbc1ff1dd5146ce819fe7e90c32f1099aa",
"0f1111070b0fb3cc02059a3d12fef1f54f1d62fb48e95130a5fe9ef301beed4d",
"e2f95e0a6707cca1f655bf627ad1be152148add94b5f002a174eccf5356244ae",
"809ce6115535b51e6d04904cde789f47652041077b4294c61a5aae6f298cac8a",
"f0dca690b4353ac2627991b96cbc6614bdf... | 1.25 |
pubchem:960 | CC(=O)C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 303380da89cc42595d69b0d699ec5a11216641966bf6655e3db182008b099467 | [
"Nc1cccc2c(=O)[nH][nH]c(=O)c12",
"C=Cc1cccc(C)c1",
"Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl",
"Nc1ccc(Br)cc1",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"NC(=O)c1ccccc1O",
"Cc1ccc2ccccc2c1C"
] | [
"6970ea7757ae5ecdf7dab78fbea1f95dd3d64753465095dbf76a944eeaeaaf64",
"02dfbeb0570c184de677e0ff834c1e0ecd0d6281b9bbf5e2030024e39ee6bce3",
"4e12c2773ddda5ad6f6e85cf8044d86338c1c0fc4ced709c8733a68db07a87f8",
"c5903e99b2034bdad4acff4c5c26e0fb96ce40ddca416b1d487ed38784fd7fa1",
"40ce1c714fe3c3445069cd2cefccb6c311a... | 1.25 |
pubchem:960 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"Nc1cccc2c(=O)[nH][nH]c(=O)c12",
"C=Cc1cccc(C)c1",
"Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl",
"Nc1ccc(Br)cc1",
"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",
"NC(=O)c1ccccc1O",
"Cc1ccc2ccccc2c1C"
] | [
"6970ea7757ae5ecdf7dab78fbea1f95dd3d64753465095dbf76a944eeaeaaf64",
"02dfbeb0570c184de677e0ff834c1e0ecd0d6281b9bbf5e2030024e39ee6bce3",
"4e12c2773ddda5ad6f6e85cf8044d86338c1c0fc4ced709c8733a68db07a87f8",
"c5903e99b2034bdad4acff4c5c26e0fb96ce40ddca416b1d487ed38784fd7fa1",
"40ce1c714fe3c3445069cd2cefccb6c311a... | 1.25 |
pubchem:960 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"O=CC=O",
"Cc1cccc(C#N)c1",
"CC(=O)OCc1ccc2c(c1)OCO2",
"c1ccc2c(c1)ccc1ccccc12",
"CCC(C)C(=O)O",
"CC1=CCC2CC1C2(C)C",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O"
] | [
"f5db50d62d95586cd22cfebc112df759297043a435ccc7119cdefd3528c0bfb6",
"bd37287ed1561ae61f0137c9ac42aa4ca8eb4fee12a8480f020d7c07a3070e73",
"90bee4d5278927d1cbc7e5da966a6ef353d120fc304fd83fe74b33d1c7143b36",
"880b565cf2c08f8a61fa55ea5b83ac1b50511d87d09e33a960a0fbd4e370abf1",
"f0ed37ede5e707d59d2091fd0b350ffcea7... | 1.25 |
pubchem:960 | COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | 7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8 | [
"O=CC=O",
"Cc1cccc(C#N)c1",
"CC(=O)OCc1ccc2c(c1)OCO2",
"c1ccc2c(c1)ccc1ccccc12",
"CCC(C)C(=O)O",
"CC1=CCC2CC1C2(C)C",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O"
] | [
"f5db50d62d95586cd22cfebc112df759297043a435ccc7119cdefd3528c0bfb6",
"bd37287ed1561ae61f0137c9ac42aa4ca8eb4fee12a8480f020d7c07a3070e73",
"90bee4d5278927d1cbc7e5da966a6ef353d120fc304fd83fe74b33d1c7143b36",
"880b565cf2c08f8a61fa55ea5b83ac1b50511d87d09e33a960a0fbd4e370abf1",
"f0ed37ede5e707d59d2091fd0b350ffcea7... | 1.25 |
pubchem:960 | COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | 7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8 | [
"COc1ccccc1N",
"ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl",
"c1cc2c3c(c1)ccc1cccc(c13)C2",
"Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
"Nc1ccccc1-c1ccccc1",
"N#CC1(O)CCCCC1",
"N#CCc1ccccc1[N+](=O)[O-]"
] | [
"294c481ac180e7a780773323e11aadc4ae8389ca17cc82e1ad404f813e840491",
"f2be4a948386dd384f772a39f1d44cff7592b846ccdd43db0c847a2bcf1bea97",
"4df6f62ee5830c9eaed8f5e2dc7d8f21dcb737ab6a93cac711a8c6b4b9d597ee",
"d6688974a7f1763e9cf3ec4f751fad733543ff59b0c9448ec7c09c68f11958c5",
"ee277cabea2cd7dd5c4030a0c632e00960c... | 1.25 |
pubchem:960 | CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1 | 4919b6cd5b692137dfd9c98e5052e625331d0cc0b88b85c052b86f33e6dc7754 | [
"COc1ccccc1N",
"ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl",
"c1cc2c3c(c1)ccc1cccc(c13)C2",
"Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
"Nc1ccccc1-c1ccccc1",
"N#CC1(O)CCCCC1",
"N#CCc1ccccc1[N+](=O)[O-]"
] | [
"294c481ac180e7a780773323e11aadc4ae8389ca17cc82e1ad404f813e840491",
"f2be4a948386dd384f772a39f1d44cff7592b846ccdd43db0c847a2bcf1bea97",
"4df6f62ee5830c9eaed8f5e2dc7d8f21dcb737ab6a93cac711a8c6b4b9d597ee",
"d6688974a7f1763e9cf3ec4f751fad733543ff59b0c9448ec7c09c68f11958c5",
"ee277cabea2cd7dd5c4030a0c632e00960c... | 1.25 |
pubchem:960 | CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1 | 4919b6cd5b692137dfd9c98e5052e625331d0cc0b88b85c052b86f33e6dc7754 | [
"O=C(O)c1ccc(Cl)cc1",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"CCOc1ccc(NC(C)=O)cc1N",
"Nc1ccc(C(=O)O)cc1",
"CN(C)CCC(c1ccccc1)c1ccccn1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)O"
] | [
"ffb8075f0c06e5d5acfe4fe21ebeb42838a7327ac0c38fa093ca39395418ce5b",
"6a5af6e5300517aede7f7335867ec96713be430c6dad8dcb0964208450c0510c",
"2df6c58e4dedfdcd4a96822eccdf9f46200a40605d270eaa02ea8557587e32ef",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"8729a1ec63890e92fb74c1345324fdfca4d... | 1.25 |
pubchem:960 | Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl | f5cefedd2c9a3a36313bb5662c8deaaf80367d73569530eb3c1da65b767bbc02 | [
"O=C(O)c1ccc(Cl)cc1",
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1",
"CCOc1ccc(NC(C)=O)cc1N",
"Nc1ccc(C(=O)O)cc1",
"CN(C)CCC(c1ccccc1)c1ccccn1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)O"
] | [
"ffb8075f0c06e5d5acfe4fe21ebeb42838a7327ac0c38fa093ca39395418ce5b",
"6a5af6e5300517aede7f7335867ec96713be430c6dad8dcb0964208450c0510c",
"2df6c58e4dedfdcd4a96822eccdf9f46200a40605d270eaa02ea8557587e32ef",
"0fe7958be29e487c06f9b59ea5da98edf052e4a59ad9fbc57b67ab344774db43",
"8729a1ec63890e92fb74c1345324fdfca4d... | 1.25 |
pubchem:960 | Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl | f5cefedd2c9a3a36313bb5662c8deaaf80367d73569530eb3c1da65b767bbc02 | [
"COc1ccc([N+](=O)[O-])cc1N",
"CCCC[Sn](Cl)(Cl)Cl",
"c1cc2ccc3cccc4ccc(c1)c2c34",
"CC(=O)c1ccc([N+](=O)[O-])cc1",
"Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1",
"Fc1ccccc1",
"CCOc1ccccc1N"
] | [
"7326abd7636690475057c28834978af1e8460a3e358c6ba58ec94e6ff2a5c60c",
"92f746ec2fe6c529182774277601c29893fe6589c421819af6d8da2c28e2894f",
"2440abfbb1f9e1b7e7c27e55be48c99a6e4a85fabd90a17e6b527c9389df8bf0",
"29ffe7971b1c26e3f51ad1255bb4b4cc4f00e8d55ae4c1a63d65424730addcdc",
"0e5456216246a60cc9036eb3f7d2bfbc1c7... | 1.25 |
pubchem:960 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"COc1ccc([N+](=O)[O-])cc1N",
"CCCC[Sn](Cl)(Cl)Cl",
"c1cc2ccc3cccc4ccc(c1)c2c34",
"CC(=O)c1ccc([N+](=O)[O-])cc1",
"Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1",
"Fc1ccccc1",
"CCOc1ccccc1N"
] | [
"7326abd7636690475057c28834978af1e8460a3e358c6ba58ec94e6ff2a5c60c",
"92f746ec2fe6c529182774277601c29893fe6589c421819af6d8da2c28e2894f",
"2440abfbb1f9e1b7e7c27e55be48c99a6e4a85fabd90a17e6b527c9389df8bf0",
"29ffe7971b1c26e3f51ad1255bb4b4cc4f00e8d55ae4c1a63d65424730addcdc",
"0e5456216246a60cc9036eb3f7d2bfbc1c7... | 1.25 |
pubchem:960 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"CCC(C)=O",
"CCC[N+](=O)[O-]",
"NCCN",
"O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO",
"Cc1ccccc1C(N)=O"
] | [
"d834484f4933d58e8f92a50f6aeacb450f19ec2b9ed9d0f2754b471abca5b322",
"784ad5a983625d8085f69f4a62dff4b7a47138b178b0da34c7412cd06c40e1de",
"a6d7f82acf053a5cec9fa7ed55c11e87a5305315978cf13091f18af82ebcd16c",
"6d1701d0dd7561ab4289bd9d957645d4313a1eb526d4a25f20251584469ef653",
"dcc73bf631f9be42113cee3ffcf0bb8889c... | 1.25 |
pubchem:960 | Cc1c2ccccc2c(C)c2c1ccc1ccccc12 | 5f4579997b40e4f7a6480b79311c70b976e1d650de2370b88466e4c75ff78f5b | [
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"Cc1cc(C(=O)O)ccc1[N+](=O)[O-]",
"CCC(C)=O",
"CCC[N+](=O)[O-]",
"NCCN",
"O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO",
"Cc1ccccc1C(N)=O"
] | [
"d834484f4933d58e8f92a50f6aeacb450f19ec2b9ed9d0f2754b471abca5b322",
"784ad5a983625d8085f69f4a62dff4b7a47138b178b0da34c7412cd06c40e1de",
"a6d7f82acf053a5cec9fa7ed55c11e87a5305315978cf13091f18af82ebcd16c",
"6d1701d0dd7561ab4289bd9d957645d4313a1eb526d4a25f20251584469ef653",
"dcc73bf631f9be42113cee3ffcf0bb8889c... | 1.25 |
pubchem:960 | Cc1c2ccccc2c(C)c2c1ccc1ccccc12 | 5f4579997b40e4f7a6480b79311c70b976e1d650de2370b88466e4c75ff78f5b | [
"O=c1[nH]cc(F)c(=O)[nH]1",
"Nc1ccc(Cl)cc1Cl",
"O=C1CCCCC1",
"Cc1ccc(N)cc1Cl",
"COC(=O)CC#N",
"COc1ccc(N)c(C)c1",
"C#CCO"
] | [
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"bf8d37d641ac6be2edde7ccbb591e4bc6c2417fa0b682d3170674547b0cadb9b",
"28ed7f4abc3f360949bef088c4afa4a77b693eb3c89e315aedb1afd64c9ceb92",
"7eb061c59652cbf8f8ba09f06f2a48de4bbffc5494b43d9dc7221a5f83cc9620",
"48795d0088dff40078b29ed0a48a341b6fa... | 1.25 |
pubchem:960 | O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | 3e3ac2589296aa9fa8591402b69dbbc77d4449e11373e3524aee239b5c6e69f6 | [
"O=c1[nH]cc(F)c(=O)[nH]1",
"Nc1ccc(Cl)cc1Cl",
"O=C1CCCCC1",
"Cc1ccc(N)cc1Cl",
"COC(=O)CC#N",
"COc1ccc(N)c(C)c1",
"C#CCO"
] | [
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"bf8d37d641ac6be2edde7ccbb591e4bc6c2417fa0b682d3170674547b0cadb9b",
"28ed7f4abc3f360949bef088c4afa4a77b693eb3c89e315aedb1afd64c9ceb92",
"7eb061c59652cbf8f8ba09f06f2a48de4bbffc5494b43d9dc7221a5f83cc9620",
"48795d0088dff40078b29ed0a48a341b6fa... | 1.25 |
pubchem:960 | O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | 3e3ac2589296aa9fa8591402b69dbbc77d4449e11373e3524aee239b5c6e69f6 | [
"C1CCC2OC2C1",
"c1ccsc1",
"CC1=C2[C@H](/C=C(\\C)C(=O)O)CC[C@@H](C)[C@H]2CC1",
"C1=CCC=C1",
"Cc1ccco1",
"CNC(=O)N(c1ccccc1)c1ccccc1",
"COc1cc([C@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3O[C@@H]2CO)ccc1O"
] | [
"78d4812342a7f88534719c2c2b467b0e7b72f0ecfbe8e31818f971d57d8d8a2b",
"5ee447ccf47cda955de9ee6f0cb99690e04d23b3bb5646e8372dd424dcbcde12",
"c1fe2ec6e1a42f26671396dbd3f37677ed429832a490539ed1a5990f3a95d4b0",
"0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d",
"35be47f042d874ec92f55f3252424141737... | 1.25 |
pubchem:960 | Oc1ccc(O)cc1 | cd6fbb7e874f775d4495911c430a7fe6334c8ccb9683c517762f3290b7f7e9c6 | [
"C1CCC2OC2C1",
"c1ccsc1",
"CC1=C2[C@H](/C=C(\\C)C(=O)O)CC[C@@H](C)[C@H]2CC1",
"C1=CCC=C1",
"Cc1ccco1",
"CNC(=O)N(c1ccccc1)c1ccccc1",
"COc1cc([C@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3O[C@@H]2CO)ccc1O"
] | [
"78d4812342a7f88534719c2c2b467b0e7b72f0ecfbe8e31818f971d57d8d8a2b",
"5ee447ccf47cda955de9ee6f0cb99690e04d23b3bb5646e8372dd424dcbcde12",
"c1fe2ec6e1a42f26671396dbd3f37677ed429832a490539ed1a5990f3a95d4b0",
"0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d",
"35be47f042d874ec92f55f3252424141737... | 1.25 |
pubchem:960 | Oc1ccc(O)cc1 | cd6fbb7e874f775d4495911c430a7fe6334c8ccb9683c517762f3290b7f7e9c6 | [
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",
"CC(C)[N+](=O)[O-]",
"C1OCOCO1",
"Cc1cc(C)cc(N)c1",
"Nc1cccc2c(N)cccc12",
"CCC(C)(C)OC",
"O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1"
] | [
"e5fdd17e9097a896e45f99c54f4a218b3ccf1a57d9a2a6407092cd2bdb5491f5",
"b396b6861392c3eb529df942fd8c958364ff944194baced84aa049ccf3ad189a",
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"1aa621b1d38a32c6c49a3dc4a3394af0a92c9365674a18723f38ccc82eb4b905",
"2d1526facc27ee524e66cfd74ac8dc0d397... | 1.25 |
pubchem:960 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO | beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd | [
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",
"CC(C)[N+](=O)[O-]",
"C1OCOCO1",
"Cc1cc(C)cc(N)c1",
"Nc1cccc2c(N)cccc12",
"CCC(C)(C)OC",
"O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1"
] | [
"e5fdd17e9097a896e45f99c54f4a218b3ccf1a57d9a2a6407092cd2bdb5491f5",
"b396b6861392c3eb529df942fd8c958364ff944194baced84aa049ccf3ad189a",
"e794bb73456d53e424db401357804683b7a995f5d1f7c055b278f51ff855f2ce",
"1aa621b1d38a32c6c49a3dc4a3394af0a92c9365674a18723f38ccc82eb4b905",
"2d1526facc27ee524e66cfd74ac8dc0d397... | 1.25 |
pubchem:960 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO | beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd | [
"Cc1ccc([N+](=O)[O-])c(C)c1",
"CC(=O)NS(=O)(=O)c1ccc(N)cc1",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"CC(=O)OCC(COC(C)=O)OC(C)=O",
"CCCC(=O)Cl",
"NC(=O)c1ccccc1[N+](=O)[O-]",
"ClCCBr"
] | [
"0ba4ff29fe6c8a2544df03383cd556a8104a092ac43a1cdb81d5251dfd14163b",
"ae0e5c360ace485a5fb45221e622c4a662e8b59ae924a7357caa01ccb24261d0",
"9b803d2dfc1a60cd24c35bd44bd37afe12d4bdfa9a372084a888ef28860454aa",
"b66fbf1565b4af45d6be71572952cee0a9811b54690a49ff8eac467ea796c69c",
"5bc59cee9ac85a26c7e33bb572938d0415a... | 1.25 |
pubchem:960 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | ba88ae3ae1972b13a2a3eacbf84b197a2cee79b8602408d05b10d74a0a0ceae6 | [
"Cc1ccc([N+](=O)[O-])c(C)c1",
"CC(=O)NS(=O)(=O)c1ccc(N)cc1",
"Cc1ccc([N+](=O)[O-])c(N)c1",
"CC(=O)OCC(COC(C)=O)OC(C)=O",
"CCCC(=O)Cl",
"NC(=O)c1ccccc1[N+](=O)[O-]",
"ClCCBr"
] | [
"0ba4ff29fe6c8a2544df03383cd556a8104a092ac43a1cdb81d5251dfd14163b",
"ae0e5c360ace485a5fb45221e622c4a662e8b59ae924a7357caa01ccb24261d0",
"9b803d2dfc1a60cd24c35bd44bd37afe12d4bdfa9a372084a888ef28860454aa",
"b66fbf1565b4af45d6be71572952cee0a9811b54690a49ff8eac467ea796c69c",
"5bc59cee9ac85a26c7e33bb572938d0415a... | 1.25 |
pubchem:960 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | ba88ae3ae1972b13a2a3eacbf84b197a2cee79b8602408d05b10d74a0a0ceae6 | [
"O=C(O)c1cc(Cl)ccc1Cl",
"CCCCC(CC)CO",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C=CC1CC=CCC1",
"NNC(N)=O",
"CCCc1cc(=O)[nH]c(=S)[nH]1"
] | [
"8597ddc437d436dda646a6da9cd4768768ee00cd8568311d83f90a2fb377051f",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"5eada6f9b8580fb102501e802647b2fb353... | 1.25 |
pubchem:960 | Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1 | aac828b305aeea2694ff4f3884cc09bfa5708a17248e32b90dfcb84f9c6caf60 | [
"O=C(O)c1cc(Cl)ccc1Cl",
"CCCCC(CC)CO",
"CC(=O)OC/C=C(\\C)CCC=C(C)C",
"O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O",
"C=CC1CC=CCC1",
"NNC(N)=O",
"CCCc1cc(=O)[nH]c(=S)[nH]1"
] | [
"8597ddc437d436dda646a6da9cd4768768ee00cd8568311d83f90a2fb377051f",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"7bb6d3a246e43c5aaca8c9c3efcc62602f00a02f135172827356a9e0a7caa9de",
"50f03e9c95721309d5196fc5274a78d0336affe0f01a1defe88080043fd58004",
"5eada6f9b8580fb102501e802647b2fb353... | 1.25 |
pubchem:960 | Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1 | aac828b305aeea2694ff4f3884cc09bfa5708a17248e32b90dfcb84f9c6caf60 | [
"CC(=O)O",
"CCN(CC)C(=O)c1cccc(C)c1",
"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1",
"Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"O=C(O)C(Cl)(Cl)Cl",
"Cn1c(=O)c2c(ncn2C)n(C)c1=O",
"CCCCCCCC(=O)O"
] | [
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"8392da7f3226bb74faac695042b5aa5a2fa4a0be8fa794728b3e867010a889ba",
"8195adbed7c713ebdf1fbf7a07b335523b16747bed24599078eca9b1736ca785",
"5b1d02456f73ba01d99d3724f1080a4a77a6704311db968448c28f1faac11dd1",
"caafd6ba967acba73e376d3303699b04ea0... | 1.25 |
pubchem:960 | CC=C(c1ccc(O)cc1)C(c1ccccc1)c1ccc(OCCN(C)C)cc1 | c7c512dd470887e19b2d8ec17f3460e732df1e437c1df262430a1e11c9fca119 | [
"CC(=O)O",
"CCN(CC)C(=O)c1cccc(C)c1",
"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1",
"Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O",
"O=C(O)C(Cl)(Cl)Cl",
"Cn1c(=O)c2c(ncn2C)n(C)c1=O",
"CCCCCCCC(=O)O"
] | [
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"8392da7f3226bb74faac695042b5aa5a2fa4a0be8fa794728b3e867010a889ba",
"8195adbed7c713ebdf1fbf7a07b335523b16747bed24599078eca9b1736ca785",
"5b1d02456f73ba01d99d3724f1080a4a77a6704311db968448c28f1faac11dd1",
"caafd6ba967acba73e376d3303699b04ea0... | 1.25 |
pubchem:960 | CC=C(c1ccc(O)cc1)C(c1ccccc1)c1ccc(OCCN(C)C)cc1 | c7c512dd470887e19b2d8ec17f3460e732df1e437c1df262430a1e11c9fca119 | [
"CCOP(=S)(OCC)SCSC(C)(C)C",
"CN(C)c1ccc(N(C)C)cc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1",
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCC(O)C(C)(C)C",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"Oc1ccc(Cl)cc1Cc1ccccc1"
] | [
"6f5b326ed7fb53bbb7bb62ea7031e8d51f25b68d78880de4229c52a6165d024f",
"2cde61c59927282789b6a80e4058689e8cd54782359e893c6e4ed543f95c1455",
"aaf3025934d6694a94f3f2fec014a21d5ef2ab5a1176eef5f443bd4f5bd2748a",
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"3f0740493ae314ea8505e72d174271b88a1... | 1.25 |
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