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:743217 | CC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br | b05be47f9c415058e021243837365a172125b96cd7dbf63c9f018d50bf1647d2 | [
"Nc1nc(N)nc(-c2ccccc2)n1",
"C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
"CC1CC(=O)O1",
"CC(C)(C)OOC(C)(C)C",
"Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]",
"C=C(C)c1cccc(C(=C)C)c1",
"CC(C)CCCCCCc1ccc(OCCOCCO)cc1"
] | [
"b8224aef3e6e9ee25a1ba28074532e042fa013b2f984dee31e208da452ae2654",
"7e39365784b9eb34bc64aaae606752298eca11cb1010a41d1d74e837a222f8a6",
"ae64ef76dffd48a0f455cb9e22c54e8b1a2a89de7feff2f9504845e9c0a4ed70",
"4e2a5ac8cf39409984448bcabb2a97ebc154bb1daa0354188dd06453f82eebb1",
"caa492e9bb0fc37ef78f5ca250405bf7348... | 1.25 |
pubchem:743217 | CC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br | b05be47f9c415058e021243837365a172125b96cd7dbf63c9f018d50bf1647d2 | [
"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1",
"COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O",
"COP(N)(=S)Oc1ccccc1C(=O)OC(C)C",
"CCCCCC(CO)CCC",
"CNC(=O)NC",
"COCC(C)O",
"CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O"
] | [
"802a85d881c40de9e076fcc79debaf87fa9df05bcf8abe111e3e803f6fa2c9b9",
"e29ed150cfb9cd1790fca068865fa769dcb82aab345f98398908b20c31a62f35",
"a88edc61e504112a395feffe238ccd6023ec1f9af7069a53d0218f784029cda2",
"cdc6998e4b84ad08ce18fa48066395f0353e684c93c0078c0b3d77d2146e3195",
"0beb10966a42b476c0839ce63754574f062... | 1.25 |
pubchem:743217 | CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21 | bd757b8ff6ade6e266bb0aafbfc363c8884537df7686812abde6e5e00a459dcc | [
"CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1",
"COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O",
"COP(N)(=S)Oc1ccccc1C(=O)OC(C)C",
"CCCCCC(CO)CCC",
"CNC(=O)NC",
"COCC(C)O",
"CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O"
] | [
"802a85d881c40de9e076fcc79debaf87fa9df05bcf8abe111e3e803f6fa2c9b9",
"e29ed150cfb9cd1790fca068865fa769dcb82aab345f98398908b20c31a62f35",
"a88edc61e504112a395feffe238ccd6023ec1f9af7069a53d0218f784029cda2",
"cdc6998e4b84ad08ce18fa48066395f0353e684c93c0078c0b3d77d2146e3195",
"0beb10966a42b476c0839ce63754574f062... | 1.25 |
pubchem:743217 | CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21 | bd757b8ff6ade6e266bb0aafbfc363c8884537df7686812abde6e5e00a459dcc | [
"CN1C(C)(C)CC(O)CC1(C)C",
"CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl",
"Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1",
"On1nnc2ccccc21",
"CC(CCO)CC(C)(C)C",
"CC(C)Nc1nc(Cl)nc(NC(C)C)n1",
"Cc1ccc2ncccc2c1"
] | [
"4459af535161c38444b90740e532720e6651747bd06a49c91514b557bbcdd3f5",
"3b9878ec6417cb4a8d157156369aa32c60c88444238370b59a1061660660d650",
"fb0d4177384e6f8c74deb99e6b9cc4879332e55d6a197b2c660633c6661b2eda",
"c9957317b1444b673dd776a2450637fb8b8cd8197b21bc4b3f6b73fbe4d82b23",
"941b90516c4f66f76492326eaa3653df900... | 1.25 |
pubchem:743217 | O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O | 1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139 | [
"CN1C(C)(C)CC(O)CC1(C)C",
"CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl",
"Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1",
"On1nnc2ccccc21",
"CC(CCO)CC(C)(C)C",
"CC(C)Nc1nc(Cl)nc(NC(C)C)n1",
"Cc1ccc2ncccc2c1"
] | [
"4459af535161c38444b90740e532720e6651747bd06a49c91514b557bbcdd3f5",
"3b9878ec6417cb4a8d157156369aa32c60c88444238370b59a1061660660d650",
"fb0d4177384e6f8c74deb99e6b9cc4879332e55d6a197b2c660633c6661b2eda",
"c9957317b1444b673dd776a2450637fb8b8cd8197b21bc4b3f6b73fbe4d82b23",
"941b90516c4f66f76492326eaa3653df900... | 1.25 |
pubchem:743217 | O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O | 1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139 | [
"CCOC(=S)S",
"Cn1c(N)nc2[nH]cnc2c1=O",
"CC(C)COC(=O)C(C)C",
"Cc1ccccc1C(OCCN(C)C)c1ccccc1",
"CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32",
"Cc1ccc(C)c2ccccc12",
"CCOC(=O)c1ccccc1"
] | [
"0f89be5e549ba9a6ff0def7f619781cc02dc624ba624fbe62f9afe2e9b38ecf9",
"6989ddaa81717c33b28566b905d5902e9e2b01cb18e551f37eb82bc8bff6069f",
"53b33481e3f752068854941fb24510339694e12d259339991141408f99c4c2f8",
"01dbda92f3f7299697cdfaf868e94591ca9676ff213681c949848b88f1d6f0bb",
"73ff23907e46041877040ca79492375e578... | 1.25 |
pubchem:743217 | CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1 | a63bdc1268af2adc2adcf84a6fcba957c4232ae1d2cd7b48362609182e8dc5e4 | [
"CCOC(=S)S",
"Cn1c(N)nc2[nH]cnc2c1=O",
"CC(C)COC(=O)C(C)C",
"Cc1ccccc1C(OCCN(C)C)c1ccccc1",
"CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32",
"Cc1ccc(C)c2ccccc12",
"CCOC(=O)c1ccccc1"
] | [
"0f89be5e549ba9a6ff0def7f619781cc02dc624ba624fbe62f9afe2e9b38ecf9",
"6989ddaa81717c33b28566b905d5902e9e2b01cb18e551f37eb82bc8bff6069f",
"53b33481e3f752068854941fb24510339694e12d259339991141408f99c4c2f8",
"01dbda92f3f7299697cdfaf868e94591ca9676ff213681c949848b88f1d6f0bb",
"73ff23907e46041877040ca79492375e578... | 1.25 |
pubchem:743217 | CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1 | a63bdc1268af2adc2adcf84a6fcba957c4232ae1d2cd7b48362609182e8dc5e4 | [
"CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O",
"CCCCCCCCCCCCCC(=O)OC(C)C",
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC",
"NC(=S)NNC(N)=S",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCC(CN)=C(c1ccccc1)c1ccccc1",
"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21"
] | [
"0acd52a5d73ba6c089793c924b758f2cebec5f43d002e25bd8bafde7c5ae31a7",
"b50ec532dcd59609d28aa25ced4fe46bec385c3cadc4d843cb27aba11debb3c7",
"edfcdbd65421f45f84e4fa8b6eacba31e6ab7eec681bc5a5620d66c2280be879",
"9c3a67922b68869eeb2e3073599906532443fc11cc9c3c8f6cbed333f0defee5",
"802572c28f3f218941a80eb9bfe80165be4... | 1.25 |
pubchem:743217 | C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O | 0f869c5d78c29fcdc3fe8dd10c9eb1f811e54410c912523ffb8ec9b9b4f781e6 | [
"CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O",
"CCCCCCCCCCCCCC(=O)OC(C)C",
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC",
"NC(=S)NNC(N)=S",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCC(CN)=C(c1ccccc1)c1ccccc1",
"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21"
] | [
"0acd52a5d73ba6c089793c924b758f2cebec5f43d002e25bd8bafde7c5ae31a7",
"b50ec532dcd59609d28aa25ced4fe46bec385c3cadc4d843cb27aba11debb3c7",
"edfcdbd65421f45f84e4fa8b6eacba31e6ab7eec681bc5a5620d66c2280be879",
"9c3a67922b68869eeb2e3073599906532443fc11cc9c3c8f6cbed333f0defee5",
"802572c28f3f218941a80eb9bfe80165be4... | 1.25 |
pubchem:743217 | C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O | 0f869c5d78c29fcdc3fe8dd10c9eb1f811e54410c912523ffb8ec9b9b4f781e6 | [
"CC/C(C)=N\\O[Si](C)(O/N=C(\\C)CC)O/N=C(\\C)CC",
"CC[n+]1ccccc1",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CCCOC(=O)NCCCN(C)C",
"CCCCCC/C=C/C(=O)OC",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"C=COCC1CCC(CO)CC1"
] | [
"be466fccca6ce83ac6d4b64f717674f3526f792e6bb28e25c2e7bcfbf3394c1a",
"d146b0b0fcce1a0a4bdd24e27f55ed39ac03eb4fee4c75779bfe955c6cb716b8",
"8e58943e0a19095fb6f4a3021424eb18661176257705cdbbac3cb8233f417d15",
"ce13bab3154fe258641654423f217dabe029eddef0b13b7a8b05d556cf13ac2e",
"4b511b626f635b95faf95302951f1b31a64... | 1.25 |
pubchem:743217 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CC/C(C)=N\\O[Si](C)(O/N=C(\\C)CC)O/N=C(\\C)CC",
"CC[n+]1ccccc1",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CCCOC(=O)NCCCN(C)C",
"CCCCCC/C=C/C(=O)OC",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"C=COCC1CCC(CO)CC1"
] | [
"be466fccca6ce83ac6d4b64f717674f3526f792e6bb28e25c2e7bcfbf3394c1a",
"d146b0b0fcce1a0a4bdd24e27f55ed39ac03eb4fee4c75779bfe955c6cb716b8",
"8e58943e0a19095fb6f4a3021424eb18661176257705cdbbac3cb8233f417d15",
"ce13bab3154fe258641654423f217dabe029eddef0b13b7a8b05d556cf13ac2e",
"4b511b626f635b95faf95302951f1b31a64... | 1.25 |
pubchem:743217 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1",
"CCN(CC)CCc1nc(-c2ccccc2)no1",
"CCOC(=O)c1ccccc1O",
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C",
"O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1",
"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1",
"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21"
] | [
"48ab42af003bae4b4588602a290cce30a67b7bd1b34cebd7ff187f6ea85536f9",
"aa19d3d92caffd6cfa14e24729e2cf390a31a33dd12f5d1e04a7fe724249e2e6",
"5cf7e80d7368c4cba630173f8a5d9ea8fd89e78f6d6e75b91950978f8a1c4840",
"e19468d4ac140aa3ce503fc1add8f4406df6e16c894fb85d22066420ec98f64f",
"cf8bb123433d161c5dedcfcb08656aff4d6... | 1.25 |
pubchem:743217 | CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | 434c4b6c226f1a0367403f900028d7de3ebcb327e4ea50d7bb59b3da5d24a539 | [
"Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1",
"CCN(CC)CCc1nc(-c2ccccc2)no1",
"CCOC(=O)c1ccccc1O",
"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C",
"O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1",
"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1",
"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21"
] | [
"48ab42af003bae4b4588602a290cce30a67b7bd1b34cebd7ff187f6ea85536f9",
"aa19d3d92caffd6cfa14e24729e2cf390a31a33dd12f5d1e04a7fe724249e2e6",
"5cf7e80d7368c4cba630173f8a5d9ea8fd89e78f6d6e75b91950978f8a1c4840",
"e19468d4ac140aa3ce503fc1add8f4406df6e16c894fb85d22066420ec98f64f",
"cf8bb123433d161c5dedcfcb08656aff4d6... | 1.25 |
pubchem:743217 | CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | 434c4b6c226f1a0367403f900028d7de3ebcb327e4ea50d7bb59b3da5d24a539 | [
"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1",
"Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2",
"O=C(O)Cc1ccc(Cl)cc1Cl",
"Cc1occ(O)c1O",
"NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1",
"Nc1nccs1",
"C1CCC2OC2C1"
] | [
"14b9bbd032adfcfca010c62456e9d6b71f07a720a5e0fff7641f0b983b81e6fb",
"aa83d5a4a89bc296b7d9216a8c601c35af5d5634265c1c6b6f85ac271c181761",
"1d76f2dcaa7d2ae4782e8f8b4efc5a72a27ca8c6531ae38b6d48e0d962948f8e",
"6b38e1eb3536786382404b725b53d3544315479060750965dc3fd85c0f6cf7cb",
"9ddbb6ff651bae7f04498ba6b11d0ba2995... | 1.25 |
pubchem:743217 | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 68234627a0347bff858d4813c6d2e820689fa366a0e8327a90c62db0fd4d476d | [
"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1",
"Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2",
"O=C(O)Cc1ccc(Cl)cc1Cl",
"Cc1occ(O)c1O",
"NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1",
"Nc1nccs1",
"C1CCC2OC2C1"
] | [
"14b9bbd032adfcfca010c62456e9d6b71f07a720a5e0fff7641f0b983b81e6fb",
"aa83d5a4a89bc296b7d9216a8c601c35af5d5634265c1c6b6f85ac271c181761",
"1d76f2dcaa7d2ae4782e8f8b4efc5a72a27ca8c6531ae38b6d48e0d962948f8e",
"6b38e1eb3536786382404b725b53d3544315479060750965dc3fd85c0f6cf7cb",
"9ddbb6ff651bae7f04498ba6b11d0ba2995... | 1.25 |
pubchem:743217 | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 68234627a0347bff858d4813c6d2e820689fa366a0e8327a90c62db0fd4d476d | [
"OCCSCSCCO",
"CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1",
"CC(C)c1ccccc1C(C)C",
"CC1=C(C(=O)Nc2ccccc2)SCCO1",
"Oc1ccc(Cc2ccccc2)cc1",
"CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O",
"Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12"
] | [
"31da88b744cfdd7585524642f889a83bd833727f9a408f6ebc45c8b99caaf5c1",
"750a8f0e9c58fe3f5881e1514fdbd37e9761c7f2100ebccce4ee35d49dc764d8",
"a13a31e62381766694609dcabe8f5f6456b7c77f01f34828887a14c514283def",
"6efeaf3e8d41c30378037ca7cc763ddbc2e51af89e09a65bdc1f01a3af4010b2",
"65698dbdfcd8e491389a03cd4eba5b529d8... | 1.25 |
pubchem:743217 | 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]5CO)O[C@@H]4CO)O[C@@H]3CO | 22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1 | [
"OCCSCSCCO",
"CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1",
"CC(C)c1ccccc1C(C)C",
"CC1=C(C(=O)Nc2ccccc2)SCCO1",
"Oc1ccc(Cc2ccccc2)cc1",
"CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O",
"Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12"
] | [
"31da88b744cfdd7585524642f889a83bd833727f9a408f6ebc45c8b99caaf5c1",
"750a8f0e9c58fe3f5881e1514fdbd37e9761c7f2100ebccce4ee35d49dc764d8",
"a13a31e62381766694609dcabe8f5f6456b7c77f01f34828887a14c514283def",
"6efeaf3e8d41c30378037ca7cc763ddbc2e51af89e09a65bdc1f01a3af4010b2",
"65698dbdfcd8e491389a03cd4eba5b529d8... | 1.25 |
pubchem:743217 | 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]5CO)O[C@@H]4CO)O[C@@H]3CO | 22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1 | [
"O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1",
"Clc1cccc(SC2CCNCC2)n1",
"CCOC(C)(C)C",
"COCC(O)CO",
"NC(=O)NS(=O)(=O)c1ccc(N)cc1",
"CN(N=O)C(N)=O",
"CCC(=O)OC1(c2ccccc2)CCN(C)CC1"
] | [
"db0f1a12fcbc34e700cd1092117dd989378bd063837c6de10089b03ac0a2796e",
"c727a86de97c87880e56ebd39118b8d67015ca9a997ac8364d7b0c49d4884561",
"198f9e8e79cd92d703bef42baad10343b9415b13a9c1d993a40c211c235f586f",
"481de006022ac85a04a02ac45d48ee1dbe3d9e50ad38cc4b5a14d6582e85fb17",
"71af86f02ec2936ab7c0b7cf22dca266d9d... | 1.25 |
pubchem:743217 | c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | 478242b03559694f0c7a5f7201a577e9f11c622c4d1364127bb07e39950cc35d | [
"O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1",
"Clc1cccc(SC2CCNCC2)n1",
"CCOC(C)(C)C",
"COCC(O)CO",
"NC(=O)NS(=O)(=O)c1ccc(N)cc1",
"CN(N=O)C(N)=O",
"CCC(=O)OC1(c2ccccc2)CCN(C)CC1"
] | [
"db0f1a12fcbc34e700cd1092117dd989378bd063837c6de10089b03ac0a2796e",
"c727a86de97c87880e56ebd39118b8d67015ca9a997ac8364d7b0c49d4884561",
"198f9e8e79cd92d703bef42baad10343b9415b13a9c1d993a40c211c235f586f",
"481de006022ac85a04a02ac45d48ee1dbe3d9e50ad38cc4b5a14d6582e85fb17",
"71af86f02ec2936ab7c0b7cf22dca266d9d... | 1.25 |
pubchem:743217 | c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | 478242b03559694f0c7a5f7201a577e9f11c622c4d1364127bb07e39950cc35d | [
"CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
"O=c1c2ccccc2nnn1CCl",
"CC(=O)CCc1ccc(O)cc1",
"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CC/C=C\\CCCCCCCCCCOC(C)=O",
"CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"
] | [
"fd70fe8072055d7bb2113c11ff65c8648fb212726d12645a76023551f4480c1d",
"8ec1b6f84234c5beddb37c7626f1bd7d5a5495725bcbf1efa24ff9bb411c9009",
"c56fa960f36f625d29d66fea3a66930a9b452a4ce88df35080054dc1393b7074",
"45b4e3fb71aa28b3da4cc5a6559f66dfa26a62b27046cf7524c23735e242c413",
"49815a0f992a277c4fa0fb1c544fbeea838... | 1.25 |
pubchem:743217 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 5d0f5a76b18615e2f340bd1abf9ed007add8252b19cea9bc32ede4deef3bc87a | [
"CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCC[C@H](C)CCC[C@H](C)CCCC(C)C",
"O=c1c2ccccc2nnn1CCl",
"CC(=O)CCc1ccc(O)cc1",
"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"CC/C=C\\CCCCCCCCCCOC(C)=O",
"CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"
] | [
"fd70fe8072055d7bb2113c11ff65c8648fb212726d12645a76023551f4480c1d",
"8ec1b6f84234c5beddb37c7626f1bd7d5a5495725bcbf1efa24ff9bb411c9009",
"c56fa960f36f625d29d66fea3a66930a9b452a4ce88df35080054dc1393b7074",
"45b4e3fb71aa28b3da4cc5a6559f66dfa26a62b27046cf7524c23735e242c413",
"49815a0f992a277c4fa0fb1c544fbeea838... | 1.25 |
pubchem:743217 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | 5d0f5a76b18615e2f340bd1abf9ed007add8252b19cea9bc32ede4deef3bc87a | [
"CCn1cc[n+](C)c1",
"CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"C[C@]12CCC(=O)C=C1C=CC1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1",
"Cc1ccc(N)cc1N",
"CCCCN1C(=O)C([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2",
"Oc1oc(O)c2c1CC=CC2",
"CCCCCCCCCCCC[N+](C)(C)... | [
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"a6b999baee99cdbfa6f8f7d66bc9c133473ea9de2a66fd5d82af3c98e5ab7211",
"5fa70e6b8a5c4f9b0150b2af4d3fbe27ea7edd344c88839cf9083f1776fee2d6",
"d9976def946c882eb2de18fa92cda3821d05b881ba60bf67c79465f0a77a36fc",
"c93a4deb0472a9dd2ed4c6a3872c5d82e45... | 1.25 |
pubchem:743217 | C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 9efc5c727d269579a30fac3ab5cd4be2bcec1a8775a39381579e4f1a662bada1 | [
"CCn1cc[n+](C)c1",
"CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1",
"C[C@]12CCC(=O)C=C1C=CC1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1",
"Cc1ccc(N)cc1N",
"CCCCN1C(=O)C([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2",
"Oc1oc(O)c2c1CC=CC2",
"CCCCCCCCCCCC[N+](C)(C)... | [
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"a6b999baee99cdbfa6f8f7d66bc9c133473ea9de2a66fd5d82af3c98e5ab7211",
"5fa70e6b8a5c4f9b0150b2af4d3fbe27ea7edd344c88839cf9083f1776fee2d6",
"d9976def946c882eb2de18fa92cda3821d05b881ba60bf67c79465f0a77a36fc",
"c93a4deb0472a9dd2ed4c6a3872c5d82e45... | 1.25 |
pubchem:743217 | C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] | 9efc5c727d269579a30fac3ab5cd4be2bcec1a8775a39381579e4f1a662bada1 | [
"Oc1ccccc1-c1ccccc1",
"Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1",
"O=C(NC(Cc1ccccc1)C(O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1",
"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1nc(N)nc(NC2CC2)n1"
] | [
"7b37e59d2eb1b43f6850dea1491c866d055a17ccf015d65852521bebe85d99a0",
"a54fbf7db26ddc092b03545b0f5f58f13d0abae88743a52c3b7063aa8356fe95",
"bbc8326210306c5925c63bde8c4cf7d83d0f237a23ccf3ae97a9697033ae936a",
"24fd1469e50c9b58042acfd018dc5672f8a5007002250192b4994266474d7ef4",
"a0fed1dee1cc886b4e2787ec14cee849b8d... | 1.25 |
pubchem:743217 | CCCCCCCCn1sc(Cl)c(Cl)c1=O | 4a47cdb379969ae9c05b94b947fc8fc28066e56d4198ffc639bf06cd77a1980c | [
"Oc1ccccc1-c1ccccc1",
"Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1",
"O=C(NC(Cc1ccccc1)C(O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1",
"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21",
"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1nc(N)nc(NC2CC2)n1"
] | [
"7b37e59d2eb1b43f6850dea1491c866d055a17ccf015d65852521bebe85d99a0",
"a54fbf7db26ddc092b03545b0f5f58f13d0abae88743a52c3b7063aa8356fe95",
"bbc8326210306c5925c63bde8c4cf7d83d0f237a23ccf3ae97a9697033ae936a",
"24fd1469e50c9b58042acfd018dc5672f8a5007002250192b4994266474d7ef4",
"a0fed1dee1cc886b4e2787ec14cee849b8d... | 1.25 |
pubchem:743217 | CCCCCCCCn1sc(Cl)c(Cl)c1=O | 4a47cdb379969ae9c05b94b947fc8fc28066e56d4198ffc639bf06cd77a1980c | [
"Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12",
"CC(=O)c1ccc2c(c1)CCCC2",
"CC(=O)CC(C)(C)C1CCCCC1",
"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CCC(C)(CCC(C)C)C(=O)O",
"CCCCCCCCCCCCCOS(=O)(=O)O",
"C=CC(=O)O"
] | [
"d7356a3ab834a4f8dc47f172120a84bd56d839300e689f3f9ad7dce0b2d519ae",
"372ab61123cb3c80ad31331bb7aae2745f2f36164384d28660b2ae17901785ad",
"cd5b9febd8ef8581eddc0767f540820e362235a7380c4049d9fa9bec403b4872",
"67a765a243dbfff14caf9556b7222ffdd1025cdf9446d8b3ffed427b5f120646",
"75668644f21f01b67ab7aa310e6cbf4f862... | 1.25 |
pubchem:743217 | CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 8e9167da7446e92ffb75d2c9299843e6b55d031a5f997aa56dfa898260e11600 | [
"Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12",
"CC(=O)c1ccc2c(c1)CCCC2",
"CC(=O)CC(C)(C)C1CCCCC1",
"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I",
"CCC(C)(CCC(C)C)C(=O)O",
"CCCCCCCCCCCCCOS(=O)(=O)O",
"C=CC(=O)O"
] | [
"d7356a3ab834a4f8dc47f172120a84bd56d839300e689f3f9ad7dce0b2d519ae",
"372ab61123cb3c80ad31331bb7aae2745f2f36164384d28660b2ae17901785ad",
"cd5b9febd8ef8581eddc0767f540820e362235a7380c4049d9fa9bec403b4872",
"67a765a243dbfff14caf9556b7222ffdd1025cdf9446d8b3ffed427b5f120646",
"75668644f21f01b67ab7aa310e6cbf4f862... | 1.25 |
pubchem:743217 | CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 8e9167da7446e92ffb75d2c9299843e6b55d031a5f997aa56dfa898260e11600 | [
"ClCC(Cl)Cl",
"CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CCC[N+]1(C)CCCC1",
"CC(Cc1ccccc1)NCCCCl",
"Cc1nnc(-c2ccccc2)c(=O)n1N",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"CCN(CC)CCOC(=O)c1ccc(N)cc1"
] | [
"7de06586755516d024d75240318fe7b20ceb89d97b89f3c4ef02eb0ac8a7cad3",
"07b7a8070aa0a8191b1a75ba8e1a2035d6d835681c5a8cf10cf5aaa57d46cd06",
"5ca1c4481b3db7d479507811009e193f6b901e2b7ddd2c314e73f71bf32cccc1",
"055d09e0d9912f269d4c32f2635e8f7313aeede21104cc702ae47e053b0bf449",
"d1804144c49488f4c526a7fd5ce6a9ccadc... | 1.25 |
pubchem:743217 | Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 727a9d54f09b8b94ddf2902aa369c2c88f7ebc480246eea9b6e5a45ea87ae0ec | [
"ClCC(Cl)Cl",
"CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CCC[N+]1(C)CCCC1",
"CC(Cc1ccccc1)NCCCCl",
"Cc1nnc(-c2ccccc2)c(=O)n1N",
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"CCN(CC)CCOC(=O)c1ccc(N)cc1"
] | [
"7de06586755516d024d75240318fe7b20ceb89d97b89f3c4ef02eb0ac8a7cad3",
"07b7a8070aa0a8191b1a75ba8e1a2035d6d835681c5a8cf10cf5aaa57d46cd06",
"5ca1c4481b3db7d479507811009e193f6b901e2b7ddd2c314e73f71bf32cccc1",
"055d09e0d9912f269d4c32f2635e8f7313aeede21104cc702ae47e053b0bf449",
"d1804144c49488f4c526a7fd5ce6a9ccadc... | 1.25 |
pubchem:743217 | Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | 727a9d54f09b8b94ddf2902aa369c2c88f7ebc480246eea9b6e5a45ea87ae0ec | [
"O=C(O)CCCCCCCCCCC(=O)O",
"COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC",
"CC(=O)OC1C2(C)CCC(C2)C1(C)C",
"CC(=O)NC1CCSC1=O",
"CC(=O)Nc1cc([As](=O)(O)O)ccc1O",
"O=C(O)Cc1c[nH]c2ccccc12",
"N=C(N)N=C(N)N1CCOCC1"
] | [
"cf5e910417a820c45b6674508e56bbf4880430dd5d1a571d7f3aa7bc9e3323c6",
"7e5ae97e5833a30d8a5afec5b1bb705c92523851a493fa46f2d0692fd5e02055",
"59d6873dc017d1e5968ebf338c6bfaedaaef531db725bbc30472e431f280dd67",
"c2e3f498c009ea5690049a8a8b65841fba01672ce7762a5bb82348cf6806cd42",
"b3236f3e3235be5dde6addbfcfb8d92acc2... | 1.25 |
pubchem:743217 | O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | 34e2bd83f9aea871f07712967f59daf25bd6baf492c392feaac3869b53c4d56a | [
"O=C(O)CCCCCCCCCCC(=O)O",
"COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC",
"CC(=O)OC1C2(C)CCC(C2)C1(C)C",
"CC(=O)NC1CCSC1=O",
"CC(=O)Nc1cc([As](=O)(O)O)ccc1O",
"O=C(O)Cc1c[nH]c2ccccc12",
"N=C(N)N=C(N)N1CCOCC1"
] | [
"cf5e910417a820c45b6674508e56bbf4880430dd5d1a571d7f3aa7bc9e3323c6",
"7e5ae97e5833a30d8a5afec5b1bb705c92523851a493fa46f2d0692fd5e02055",
"59d6873dc017d1e5968ebf338c6bfaedaaef531db725bbc30472e431f280dd67",
"c2e3f498c009ea5690049a8a8b65841fba01672ce7762a5bb82348cf6806cd42",
"b3236f3e3235be5dde6addbfcfb8d92acc2... | 1.25 |
pubchem:743217 | O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | 34e2bd83f9aea871f07712967f59daf25bd6baf492c392feaac3869b53c4d56a | [
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"Cc1ccncc1",
"c1ccc2cc3ccccc3cc2c1",
"c1ccc(CCCc2ccccn2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21"
] | [
"6677521222479d853493c879a6afdec58642b5fe15455095d8162c72a5a5351d",
"793286ade81890c85b833167a2c805c672c3c04bee8a17a89412febe14bf75d9",
"6fb4cbeebf372106f231809b04d2e59457e458b96e53f5f359418c2987f132c4",
"bec32e66440b585f93abc03229b43094502810418f73ac7ea5d76c38a47d5cdf",
"067506e3e503020d0f169b9a20c10063491... | 1.25 |
pubchem:743217 | CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 | 8d6a094cad14e640ba2427d48cfed0ecc45e38319b4a140fd425a6413c40551c | [
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"Cc1ccncc1",
"c1ccc2cc3ccccc3cc2c1",
"c1ccc(CCCc2ccccn2)cc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OC",
"CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21"
] | [
"6677521222479d853493c879a6afdec58642b5fe15455095d8162c72a5a5351d",
"793286ade81890c85b833167a2c805c672c3c04bee8a17a89412febe14bf75d9",
"6fb4cbeebf372106f231809b04d2e59457e458b96e53f5f359418c2987f132c4",
"bec32e66440b585f93abc03229b43094502810418f73ac7ea5d76c38a47d5cdf",
"067506e3e503020d0f169b9a20c10063491... | 1.25 |
pubchem:743217 | CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 | 8d6a094cad14e640ba2427d48cfed0ecc45e38319b4a140fd425a6413c40551c | [
"CCCc1ccc(OC)cc1",
"CCCCCCCCCCOS(=O)(=O)O",
"O=S(=O)(O)CC(O)CCl",
"O=C1CC(c2ccc(Cl)cc2)CC(=O)N1",
"CCCCC(CC)COC(=O)c1ccccc1",
"OCC(CO)(CO)CO",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl"
] | [
"4a290c861aa7f7ef88454c898cbad6d47ed65637096db892a588558785f597d4",
"8666b62de2749201b178015bc5868bd6842668248d518fd54126bea39bd4ce1d",
"9431da47ad9431c63d07840addd4229727adb04b8a12b6dbb09d72d91ae30d84",
"ff2f74440474d41556a6fe6d010a2fc4f4aabc58b9faf3e1b46da46ead7636f0",
"333cd06a7f8e6d63e6e7abd8ba92c0178d9... | 1.25 |
pubchem:743217 | CCCCCCCCCCCCc1ccccc1O | 7b28ad28ed2d416de4582b846d48755a1d0d8eace453a94d432fc05a1c9738ef | [
"CCCc1ccc(OC)cc1",
"CCCCCCCCCCOS(=O)(=O)O",
"O=S(=O)(O)CC(O)CCl",
"O=C1CC(c2ccc(Cl)cc2)CC(=O)N1",
"CCCCC(CC)COC(=O)c1ccccc1",
"OCC(CO)(CO)CO",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl"
] | [
"4a290c861aa7f7ef88454c898cbad6d47ed65637096db892a588558785f597d4",
"8666b62de2749201b178015bc5868bd6842668248d518fd54126bea39bd4ce1d",
"9431da47ad9431c63d07840addd4229727adb04b8a12b6dbb09d72d91ae30d84",
"ff2f74440474d41556a6fe6d010a2fc4f4aabc58b9faf3e1b46da46ead7636f0",
"333cd06a7f8e6d63e6e7abd8ba92c0178d9... | 1.25 |
pubchem:743217 | CCCCCCCCCCCCc1ccccc1O | 7b28ad28ed2d416de4582b846d48755a1d0d8eace453a94d432fc05a1c9738ef | [
"CCN(CC)CCOc1ccc(/C(=C(\\Cl)c2ccccc2)c2ccccc2)cc1",
"CC(S)C(C)S",
"COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1",
"C1=Cc2ccccc2C1",
"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1",
"O=C(O)c1ccc(OCCN2CCCCC2)cc1",
"NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1"
] | [
"1a7db0335a0a341accd73e6efd6b4bedc7a3f3069d0ac89a4f256a9d70f0684f",
"d2fecd1e28a4d7393cb39b383838b9f6d6ee985a7d53b30e3af8a35d7ace4ec8",
"620697f04f02623f62fdad875820c9fec9ae9c966ff02e8aeafe24f90928b5b0",
"710d49df8b519111a81788f7bbdfd86f012a6b800b51298e469e6140d7a3a679",
"36e9f102affc019cf920c549f587e6e8f26... | 1.25 |
pubchem:743217 | CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1 | 2188b7f595b1db861098467062adbece354d037d5f588c548a1593cc0bca8098 | [
"CCN(CC)CCOc1ccc(/C(=C(\\Cl)c2ccccc2)c2ccccc2)cc1",
"CC(S)C(C)S",
"COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1",
"C1=Cc2ccccc2C1",
"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1",
"O=C(O)c1ccc(OCCN2CCCCC2)cc1",
"NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1"
] | [
"1a7db0335a0a341accd73e6efd6b4bedc7a3f3069d0ac89a4f256a9d70f0684f",
"d2fecd1e28a4d7393cb39b383838b9f6d6ee985a7d53b30e3af8a35d7ace4ec8",
"620697f04f02623f62fdad875820c9fec9ae9c966ff02e8aeafe24f90928b5b0",
"710d49df8b519111a81788f7bbdfd86f012a6b800b51298e469e6140d7a3a679",
"36e9f102affc019cf920c549f587e6e8f26... | 1.25 |
pubchem:743217 | CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1 | 2188b7f595b1db861098467062adbece354d037d5f588c548a1593cc0bca8098 | [
"Cc1cc(C)c(N)cc1C",
"O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O",
"CC(C)(C)c1n[nH]c(=S)n(N)c1=O",
"CCOC(=O)c1c(C)n(C)c2ccc(O)cc12",
"C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N",
"CCCCC"
] | [
"fa0f086c063b22fcd21fdfb8682375f21aa0c73a15c21896c7e421f525a62974",
"f737bc4af72bd67e20d91df00f52715c72a013692cec7d5f0a734356aaca4c36",
"f11819fab3e5818f62e6aa18d390a7bf46b7b22ba001457b15b7ba9de4f5568f",
"98195c408e569e2cb4e3eef1cc13cd64bc89d6eba7e47198fed1a57784e84072",
"15a52ab23f9d035005aaea5563beeb4a403... | 1.25 |
pubchem:743217 | Nc1ccc(N=Nc2ccccc2)c(N)n1 | 52738f4366b3808e328a04b3d961682fbd52a1234729f93aad3bae5ad613f17e | [
"Cc1cc(C)c(N)cc1C",
"O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I",
"O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O",
"CC(C)(C)c1n[nH]c(=S)n(N)c1=O",
"CCOC(=O)c1c(C)n(C)c2ccc(O)cc12",
"C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N",
"CCCCC"
] | [
"fa0f086c063b22fcd21fdfb8682375f21aa0c73a15c21896c7e421f525a62974",
"f737bc4af72bd67e20d91df00f52715c72a013692cec7d5f0a734356aaca4c36",
"f11819fab3e5818f62e6aa18d390a7bf46b7b22ba001457b15b7ba9de4f5568f",
"98195c408e569e2cb4e3eef1cc13cd64bc89d6eba7e47198fed1a57784e84072",
"15a52ab23f9d035005aaea5563beeb4a403... | 1.25 |
pubchem:743217 | Nc1ccc(N=Nc2ccccc2)c(N)n1 | 52738f4366b3808e328a04b3d961682fbd52a1234729f93aad3bae5ad613f17e | [
"Oc1ccc(Oc2ccccc2)cc1",
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCCCOC(=O)C(C)OC(=O)CCC",
"C#CC(O)(/C=C/Cl)CC",
"Oc1ccc2ccccc2c1",
"Cc1ccccc1C(=O)O",
"CC(CO)(CO)[N+](=O)[O-]"
] | [
"0d37fad7c14f4836e7046018b7482a82bee36e6e72223229a7b6248754d08692",
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"4e5ec03723be1fe5673b5aabd67af5c88af0ddbb63696ef8a7514be846ca2378",
"d31096dbdc320121a84777d206cc284d9541e59d4502bcfad66e3be0374cac51",
"45a524c6b7883abbf847fd5aa2b147ae314... | 1.25 |
pubchem:743217 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C | f8d14aac8d3b8a85a4a47b64728f6d2e888f2a476c93b413eb9d08f70023c2ad | [
"Oc1ccc(Oc2ccccc2)cc1",
"CCOC(=O)C1OC1(C)c1ccccc1",
"CCCCOC(=O)C(C)OC(=O)CCC",
"C#CC(O)(/C=C/Cl)CC",
"Oc1ccc2ccccc2c1",
"Cc1ccccc1C(=O)O",
"CC(CO)(CO)[N+](=O)[O-]"
] | [
"0d37fad7c14f4836e7046018b7482a82bee36e6e72223229a7b6248754d08692",
"3d5232120da40e5ba6a02b7f082b37815386f8f9936dad281733122410a4e8c8",
"4e5ec03723be1fe5673b5aabd67af5c88af0ddbb63696ef8a7514be846ca2378",
"d31096dbdc320121a84777d206cc284d9541e59d4502bcfad66e3be0374cac51",
"45a524c6b7883abbf847fd5aa2b147ae314... | 1.25 |
pubchem:743217 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C | f8d14aac8d3b8a85a4a47b64728f6d2e888f2a476c93b413eb9d08f70023c2ad | [
"Cc1ccccc1C(N)=O",
"NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O",
"Cc1ccnc(N)c1",
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2",
"O=C(O)Cc1cccc2ccccc12",
"CCO[Si](CC(C)C)(OCC)OCC",
"CCc1cccc(C)c1N(C(=O)CCl)C(C)COC"
] | [
"80a3a09243e379736ea0b8826235b64b3b0386888a7e5d2438bd87dabbafdaf8",
"cbf1d882151e954ba58eae75e2d47e380786c8787ede6744efd3e0d9d6f551a9",
"938bd120c2d5a85c7d524b6b399511ac0ae398d3449841981a4a2ff9530655da",
"8d385535892e513af41d9d80a86397c7f4ab56b21dc7c3edf689deff6d30d728",
"83204d7da64e16fdcef2c7923488761edd4... | 1.25 |
pubchem:743217 | CCCCCCCCCCCCCCN(CCO)CCO | 83e8cd60891236f8120085a8987e1248b2af3234ede0205839d76aa098dadf88 | [
"Cc1ccccc1C(N)=O",
"NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O",
"Cc1ccnc(N)c1",
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2",
"O=C(O)Cc1cccc2ccccc12",
"CCO[Si](CC(C)C)(OCC)OCC",
"CCc1cccc(C)c1N(C(=O)CCl)C(C)COC"
] | [
"80a3a09243e379736ea0b8826235b64b3b0386888a7e5d2438bd87dabbafdaf8",
"cbf1d882151e954ba58eae75e2d47e380786c8787ede6744efd3e0d9d6f551a9",
"938bd120c2d5a85c7d524b6b399511ac0ae398d3449841981a4a2ff9530655da",
"8d385535892e513af41d9d80a86397c7f4ab56b21dc7c3edf689deff6d30d728",
"83204d7da64e16fdcef2c7923488761edd4... | 1.25 |
pubchem:743217 | CCCCCCCCCCCCCCN(CCO)CCO | 83e8cd60891236f8120085a8987e1248b2af3234ede0205839d76aa098dadf88 | [
"NC(C(=O)O)C(O)c1ccc(O)c(O)c1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"CC(C)C(=O)c1ccccc1",
"Cc1cccc(Br)c1",
"NNC(=O)c1cccnc1",
"CCC(=O)CC",
"Cc1ccccc1C=O"
] | [
"e8153eae6768b65e5da46c65cd257d2de7faa9d1fe1e7ada78cd74e7d8b56882",
"cb372ad0cf51e063333cea5bd29df0ce5203628f0e33c7cc59c47bf0b1d43981",
"d137ad00add521074edbcaa4f856bdffefe7c42778c1e1a15aef91f9322bc65c",
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"6e079bc2bddc3c9b547d9412528b2c70c16... | 1.25 |
pubchem:743217 | Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | 58f2c657ec4c58f4b67608d0bbff6dae22880c4d8b43f077d683f9002060b61c | [
"NC(C(=O)O)C(O)c1ccc(O)c(O)c1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"CC(C)C(=O)c1ccccc1",
"Cc1cccc(Br)c1",
"NNC(=O)c1cccnc1",
"CCC(=O)CC",
"Cc1ccccc1C=O"
] | [
"e8153eae6768b65e5da46c65cd257d2de7faa9d1fe1e7ada78cd74e7d8b56882",
"cb372ad0cf51e063333cea5bd29df0ce5203628f0e33c7cc59c47bf0b1d43981",
"d137ad00add521074edbcaa4f856bdffefe7c42778c1e1a15aef91f9322bc65c",
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"6e079bc2bddc3c9b547d9412528b2c70c16... | 1.25 |
pubchem:743217 | Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | 58f2c657ec4c58f4b67608d0bbff6dae22880c4d8b43f077d683f9002060b61c | [
"CCCCC(=O)Cl",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"O=C(Cc1ccccc1)OCc1ccccc1",
"Cc1ccc(S(=O)(=O)NCl)cc1",
"CCN(CC)CC(=O)Nc1c(C)cccc1C",
"CC(=O)OC/C=C(\\C)CCC=C(C)C"
] | [
"50ea4fa508fd27b1e621d4c43eac4906b1a6ad7f2df54939c8c5b4e7d4650b96",
"f0e5f743f121b972a0d4fd07c8ed4eba4be6d023be2eda57a2e495dde789ec42",
"20044d9230bda42860d08ed4a7c21b1d4df6619944e45549656034d580679e91",
"c2fc6037d360eb6d3964db33a2b4ebd4b2cf43bffb0e8c31b05630603f3bab06",
"b6d796e29271921ceab82831848464c4117... | 1.25 |
pubchem:743217 | CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | b573dab2ad092d529ed9d06f9c5aaa9ecd48e0e1e03008bc64cb9d495bc21241 | [
"CCCCC(=O)Cl",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"O=C(Cc1ccccc1)OCc1ccccc1",
"Cc1ccc(S(=O)(=O)NCl)cc1",
"CCN(CC)CC(=O)Nc1c(C)cccc1C",
"CC(=O)OC/C=C(\\C)CCC=C(C)C"
] | [
"50ea4fa508fd27b1e621d4c43eac4906b1a6ad7f2df54939c8c5b4e7d4650b96",
"f0e5f743f121b972a0d4fd07c8ed4eba4be6d023be2eda57a2e495dde789ec42",
"20044d9230bda42860d08ed4a7c21b1d4df6619944e45549656034d580679e91",
"c2fc6037d360eb6d3964db33a2b4ebd4b2cf43bffb0e8c31b05630603f3bab06",
"b6d796e29271921ceab82831848464c4117... | 1.25 |
pubchem:743217 | CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | b573dab2ad092d529ed9d06f9c5aaa9ecd48e0e1e03008bc64cb9d495bc21241 | [
"C=CC(=O)N1CCOCC1",
"O=S(=O)(O)CCO",
"C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O",
"O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O... | [
"8d64dd27a4ae730e975921bad33cb9b7697ea26cec7f7f29445296930421d7b2",
"2a148668ddfa7f9a4c9a7187eb377ff715c5b51de512935bad3ff57a6b88da25",
"ccc0d2bb94241a82e9458ea5ed383be8792b87cbd566b0b500e960b3fba0fd7a",
"98636b9160454e1c04a3be43a3684351902d2b8dec784721b99e1696e08d737a",
"a3a4ba10d4bdfdfd262ef400eab3aba944d... | 1.25 |
pubchem:743217 | CNCCCC12CCC(c3ccccc31)c1ccccc12 | dfdf589822e1e1913dfd5f000f9ede6e36ad45780a6a729a43dfa9172749356a | [
"C=CC(=O)N1CCOCC1",
"O=S(=O)(O)CCO",
"C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O",
"O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(O... | [
"8d64dd27a4ae730e975921bad33cb9b7697ea26cec7f7f29445296930421d7b2",
"2a148668ddfa7f9a4c9a7187eb377ff715c5b51de512935bad3ff57a6b88da25",
"ccc0d2bb94241a82e9458ea5ed383be8792b87cbd566b0b500e960b3fba0fd7a",
"98636b9160454e1c04a3be43a3684351902d2b8dec784721b99e1696e08d737a",
"a3a4ba10d4bdfdfd262ef400eab3aba944d... | 1.25 |
pubchem:743217 | CNCCCC12CCC(c3ccccc31)c1ccccc12 | dfdf589822e1e1913dfd5f000f9ede6e36ad45780a6a729a43dfa9172749356a | [
"O=C(NCN1CCOCC1)c1cnccn1",
"COP(OC)OC",
"C=CC(=O)NC(C)(C)CS(=O)(=O)O",
"CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21",
"CCCCCCCC#N",
"O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1",
"O=C(Cl)c1cccc(C(=O)Cl)c1"
] | [
"f5e51bd849f222e5b460f65e6a456acb0af3081859ed1877d9193f5f32a61f80",
"5538baf513203e2d1ab4278452315b76d95f6dfa67fa9bc81432229a903a4ecc",
"f1719891c6e0db3ab776dee5c908213993aecbf8133bc3ec222f2285e92f1688",
"6cdd660bd6bbb79e6f4aad3d6e75bb957dfcb029e8d572c4bd9b71a86c10a51f",
"7d5bc0e5e1e2a5b462f761094c5fbecbe14... | 1.25 |
pubchem:743217 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | 91ebfd820740c2dc8c9cd5a94ba0f48b262f8cf97faea52f389fcaa9291cf988 | [
"O=C(NCN1CCOCC1)c1cnccn1",
"COP(OC)OC",
"C=CC(=O)NC(C)(C)CS(=O)(=O)O",
"CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21",
"CCCCCCCC#N",
"O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1",
"O=C(Cl)c1cccc(C(=O)Cl)c1"
] | [
"f5e51bd849f222e5b460f65e6a456acb0af3081859ed1877d9193f5f32a61f80",
"5538baf513203e2d1ab4278452315b76d95f6dfa67fa9bc81432229a903a4ecc",
"f1719891c6e0db3ab776dee5c908213993aecbf8133bc3ec222f2285e92f1688",
"6cdd660bd6bbb79e6f4aad3d6e75bb957dfcb029e8d572c4bd9b71a86c10a51f",
"7d5bc0e5e1e2a5b462f761094c5fbecbe14... | 1.25 |
pubchem:743217 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | 91ebfd820740c2dc8c9cd5a94ba0f48b262f8cf97faea52f389fcaa9291cf988 | [
"C[Sn](Cl)(Cl)Cl",
"Cc1cc(N)c(S(=O)(=O)O)cc1Cl",
"CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C",
"O=C1CCN(c2ccccc2)N1",
"CC(C)(C)C(=O)C(Cl)Cl",
"CCN(C=O)CC",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
] | [
"ef645d0503405fdcdb551bf922191bee6a783bd54821ab6e823764a129fbdd7d",
"606a643fc9a6ef52783704df1689ee441bb9c007bfc42511a1b7bc9743015dd3",
"122fbb4d3d30e1effd4654a2af829d517a0805e219970838c7f7588c9077f16b",
"53a8199aaee4e126e651b8dba63d9b6da593e27c3b37a0a6a82a984b671123e1",
"1c83d4e4f6f97f48bc74ecf19c7a1a9c48e... | 1.25 |
pubchem:743221 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1",
"CNC(=O)N(C)c1nc2ccccc2s1",
"O=P(Cl)(Cl)Cl",
"CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12",
"C1=CCC(c2ccccc2)CC1",
"CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O",
"C[Si](C)(C)C"
] | [
"0b3b7d71b714ec55e220dd6772398fd3f56320d3c672ec88c0afbf003d485f3f",
"565876481e3e939634359f13427cf503fc53515e20b9e7dcd5ad0e9b9fc49dff",
"3db27bd007905bcfd5acb49440a300744b9b15350800f862a29f9032da4c1022",
"d32affeb05e1d6c126002a1df6cb9a80f0fb715d9f86337b9f0c5bce88f2b113",
"32a1baf12d631c9afb5485d94d516d7f85a... | 1.349156 |
pubchem:743221 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"Cc1c(Cl)cccc1[N+](=O)[O-]",
"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",
"CCCCCCCCCCCCCCCCC",
"CCC(O)C(C)(C)C",
"NCC(O)c1ccc(O)cc1",
"c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O"
] | [
"1e6fc792ac7623df9729d44d6eff80abeb9f11f3a68d3b353d8a6da4314b02f7",
"292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5",
"b9eaa8aa28e35519b6788290ea13e0b0c8bacb80a74dc544f96ff44bca8ba470",
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"2d2955164b2abb24fd44e54345c9ac86487... | 1.349156 |
pubchem:743221 | 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]5CC[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 | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"Cc1c(Cl)cccc1[N+](=O)[O-]",
"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",
"CCCCCCCCCCCCCCCCC",
"CCC(O)C(C)(C)C",
"NCC(O)c1ccc(O)cc1",
"c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O"
] | [
"1e6fc792ac7623df9729d44d6eff80abeb9f11f3a68d3b353d8a6da4314b02f7",
"292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5",
"b9eaa8aa28e35519b6788290ea13e0b0c8bacb80a74dc544f96ff44bca8ba470",
"3f0740493ae314ea8505e72d174271b88a1ba16291107aded82846936f51a91c",
"2d2955164b2abb24fd44e54345c9ac86487... | 1.345233 |
pubchem:743221 | 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]5CC[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 | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1",
"CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",
"CCOC(=O)CC(=O)c1ccccc1",
"COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C",
"CCOC(=O)OCC",
"C1CC(COCC2CO2)CCC1COCC1CO1",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl"
] | [
"4c66f4df27a6991151a7852def082ef7d59ff57ef1a686c66cfb9920132ea525",
"bb5c95d311594c16fb1ec54dfcfff0a820099b8e0b03b34ecb3001451e477cc6",
"5caccf138217923946883ab5a58a0fb2c51e2b1b45f90687ec375869488c9282",
"d1890d19e444708a7f76a0909e4960f5bee9549ab6d071d1e972c79ecd9653cc",
"864a8b1cc87098b37ce512f00272610e369... | 1.345233 |
pubchem:743221 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1",
"CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",
"CCOC(=O)CC(=O)c1ccccc1",
"COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C",
"CCOC(=O)OCC",
"C1CC(COCC2CO2)CCC1COCC1CO1",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl"
] | [
"4c66f4df27a6991151a7852def082ef7d59ff57ef1a686c66cfb9920132ea525",
"bb5c95d311594c16fb1ec54dfcfff0a820099b8e0b03b34ecb3001451e477cc6",
"5caccf138217923946883ab5a58a0fb2c51e2b1b45f90687ec375869488c9282",
"d1890d19e444708a7f76a0909e4960f5bee9549ab6d071d1e972c79ecd9653cc",
"864a8b1cc87098b37ce512f00272610e369... | 1.328684 |
pubchem:743221 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"CN(C)C(N)=NC(=N)N",
"C1CN(SSN2CCOCC2)CCO1",
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1",
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl",
"CCOC(=O)C(=O)OCC",
"O=S(=O)(O)O"
] | [
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b",
"587a5273cab5e33be33be371fa7b2bbee337097b43de889607d165d2cd6f298b",
"0a30ac57645c9bb02ad5c361072b3325d7b3b6e8b356af3c5f46d655cb4487fc",
"226c0c2e7036d4a942851378281c41cc3eb... | 1.328684 |
pubchem:743221 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"CN(C)CCN(Cc1cccs1)c1ccccn1",
"CN(C)C(N)=NC(=N)N",
"C1CN(SSN2CCOCC2)CCO1",
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1",
"C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl",
"CCOC(=O)C(=O)OCC",
"O=S(=O)(O)O"
] | [
"fedafadede303ee5c3387f20525547822bb3e24e59c1ae3e0f7c69fa181ae2f7",
"ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b",
"587a5273cab5e33be33be371fa7b2bbee337097b43de889607d165d2cd6f298b",
"0a30ac57645c9bb02ad5c361072b3325d7b3b6e8b356af3c5f46d655cb4487fc",
"226c0c2e7036d4a942851378281c41cc3eb... | 1.328519 |
pubchem:743221 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",
"CCC1COC(=O)O1",
"N#CCCC#N",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C",
"CC(CCO)CCc1ccccc1",
"O=C(O)CS",
"FC(F)(F)C(Cl)(Cl)Cl"
] | [
"3e8e6b63666150a66b96967615a301706bdca6e3d51a16abc4e20309fa6109e2",
"6427e9989e2f2fe885e94a14a561e9e5dc14ec57a48d3dca10752db0aa18c542",
"73c26d65a26a0591d838cb6683dc7e527f4e6b7f82829e289c2e6cde6f65085e",
"d001f1622ae283b1b6a501442c55512428ded6509cff6ce9b5bb85e896136db4",
"bb918007648d9e7c453ea9062fdc9be17fe... | 1.328519 |
pubchem:743221 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",
"CCC1COC(=O)O1",
"N#CCCC#N",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C",
"CC(CCO)CCc1ccccc1",
"O=C(O)CS",
"FC(F)(F)C(Cl)(Cl)Cl"
] | [
"3e8e6b63666150a66b96967615a301706bdca6e3d51a16abc4e20309fa6109e2",
"6427e9989e2f2fe885e94a14a561e9e5dc14ec57a48d3dca10752db0aa18c542",
"73c26d65a26a0591d838cb6683dc7e527f4e6b7f82829e289c2e6cde6f65085e",
"d001f1622ae283b1b6a501442c55512428ded6509cff6ce9b5bb85e896136db4",
"bb918007648d9e7c453ea9062fdc9be17fe... | 1.326817 |
pubchem:743221 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"CCCCCCCC(=O)OCC(O)CO",
"C[N+](C)(C)Cc1ccccc1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1",
"CCc1nccnc1C",
"COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C",
"CCN(C)N=O",
"CCOc1cc(NC(C)=O)ccc1C(=O)OC"
] | [
"7a984a63405d44eb9f74fe7cb7c72294023a8b4e138010e125718bea13bd4c4b",
"cde012544980e620277f4811d00218a746c0b569ea3ee49252acf41ef67ef8be",
"52bee82b9877dcf7dcbe508d84485fcfcf180fdd688f46f262ab89bd110bb30f",
"5f733533366788a7cdf1ad585ca4935cdcca6de8d7c57257907e42e563efe1cb",
"1cc477c64854dbea0746e40e1803b5f8b3a... | 1.326817 |
pubchem:743221 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"CCCCCCCC(=O)OCC(O)CO",
"C[N+](C)(C)Cc1ccccc1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1",
"CCc1nccnc1C",
"COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C",
"CCN(C)N=O",
"CCOc1cc(NC(C)=O)ccc1C(=O)OC"
] | [
"7a984a63405d44eb9f74fe7cb7c72294023a8b4e138010e125718bea13bd4c4b",
"cde012544980e620277f4811d00218a746c0b569ea3ee49252acf41ef67ef8be",
"52bee82b9877dcf7dcbe508d84485fcfcf180fdd688f46f262ab89bd110bb30f",
"5f733533366788a7cdf1ad585ca4935cdcca6de8d7c57257907e42e563efe1cb",
"1cc477c64854dbea0746e40e1803b5f8b3a... | 1.31367 |
pubchem:743221 | c1ccc([Sn](c2ccccc2)c2ccccc2)cc1 | 22c2d7f3f6d18516a7580ad575294dbf512004cb349390cf00d6c7e62c6d5561 | [
"CCC[Si](OC)(OC)OC",
"O=C1CCC(C2CCCCC2)CC1",
"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21",
"CC#C[C@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"COc1cc(C)ccc1O",
"Clc1cc(Cl)nc(Cl)n1",
"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1"
] | [
"f205082e7db34baec78a44fcd4bf29891e7f71712c59bbc7abfff2f1fe1456f7",
"d7b85abaf506f064e6f6ff6d67185feb2fc0f810633d9bd75bee86b8f35c0cc0",
"fbd955820f0e4f91bd6c9c7f46b4cd85a5278b697ef79dffcab9d7f88049ad17",
"70b9b868058c16aaa1c5b079ef2197fd17cd558fadd50961bff01057f680d75e",
"43d47f355799144a034a78304f5d3b27673... | 1.31367 |
pubchem:743221 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"CCC[Si](OC)(OC)OC",
"O=C1CCC(C2CCCCC2)CC1",
"CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21",
"CC#C[C@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C",
"COc1cc(C)ccc1O",
"Clc1cc(Cl)nc(Cl)n1",
"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1"
] | [
"f205082e7db34baec78a44fcd4bf29891e7f71712c59bbc7abfff2f1fe1456f7",
"d7b85abaf506f064e6f6ff6d67185feb2fc0f810633d9bd75bee86b8f35c0cc0",
"fbd955820f0e4f91bd6c9c7f46b4cd85a5278b697ef79dffcab9d7f88049ad17",
"70b9b868058c16aaa1c5b079ef2197fd17cd558fadd50961bff01057f680d75e",
"43d47f355799144a034a78304f5d3b27673... | 1.31367 |
pubchem:743221 | CCCC[Sn](Cl)(Cl)CCCC | d356445fd4dd712b5dfcb005dddbec096782628302bd97ca917b681f002aa4ed | [
"C=COCC(C)C",
"CCOC(=O)c1ccc(C)cc1",
"O=C1CCCCCCCCCCCN1",
"Nc1cc(Cl)c(O)c(Cl)c1",
"O=[Si]=O",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1"
] | [
"ac1e2f5412fe39c026cef62513da0d428f5d07de6994eed746b1d2e97d1e6442",
"6afdf610179609a7e1b67f5c6a1d605d36eb1eb113e6648125a47fb375a1146b",
"29fde42d9fb06971ccf1efe2fc6448187d8b0e43a82c78906868f2e10bd870e5",
"c994275595686f899bc6f8fb190f3da3f0fbbd7bfb4a8d034ee1d57a179371f1",
"34f83716011a251044cf41ee99451abb4cb... | 1.31367 |
pubchem:743221 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"C=COCC(C)C",
"CCOC(=O)c1ccc(C)cc1",
"O=C1CCCCCCCCCCCN1",
"Nc1cc(Cl)c(O)c(Cl)c1",
"O=[Si]=O",
"O=[N+]([O-])C(Cl)(Cl)Cl",
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1"
] | [
"ac1e2f5412fe39c026cef62513da0d428f5d07de6994eed746b1d2e97d1e6442",
"6afdf610179609a7e1b67f5c6a1d605d36eb1eb113e6648125a47fb375a1146b",
"29fde42d9fb06971ccf1efe2fc6448187d8b0e43a82c78906868f2e10bd870e5",
"c994275595686f899bc6f8fb190f3da3f0fbbd7bfb4a8d034ee1d57a179371f1",
"34f83716011a251044cf41ee99451abb4cb... | 1.312004 |
pubchem:743221 | c1ccc([Sn+](c2ccccc2)c2ccccc2)cc1 | eea5f0862fc8c70baa2ad66e4509690ebb1a0da955deeb2d09d5acdd9faf61f7 | [
"C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
"CC(C)(OO)c1ccccc1",
"CCCCCCOc1ccccc1C(N)=O",
"C/C=C(C)/C=C/C=C(C)C"
] | [
"ec9377327915c18d80a3783a37fd35bca2aff13201adfb9f1b188300364c0260",
"d4a73c43e83a7866c35f70cd9cde08752d657ed55e6e38b2a5163d1b6a566a37",
"74a37516f1885ca6d88e12b8d17d9eaded6f29569a3307364a042f68211e893f",
"21ee156068ec41f578e217e739a57931c2328bafee9eb99bb597d7a190c76a88",
"a7bb5bc451986ead43498eed4bffeebd3d2... | 1.312004 |
pubchem:743221 | c1cnc2c(c1)ccc1cccnc12 | 0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b | [
"C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1",
"O=c1[nH]c(=O)n(Cl)c(=O)n1Cl",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
"CC(C)(OO)c1ccccc1",
"CCCCCCOc1ccccc1C(N)=O",
"C/C=C(C)/C=C/C=C(C)C"
] | [
"ec9377327915c18d80a3783a37fd35bca2aff13201adfb9f1b188300364c0260",
"d4a73c43e83a7866c35f70cd9cde08752d657ed55e6e38b2a5163d1b6a566a37",
"74a37516f1885ca6d88e12b8d17d9eaded6f29569a3307364a042f68211e893f",
"21ee156068ec41f578e217e739a57931c2328bafee9eb99bb597d7a190c76a88",
"a7bb5bc451986ead43498eed4bffeebd3d2... | 1.308673 |
pubchem:743221 | c1cnc2c(c1)ccc1cccnc12 | 0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b | [
"COCCc1ccc(OCC2CO2)cc1",
"c1ccc([Bi](c2ccccc2)c2ccccc2)cc1",
"O=C(CBr)c1ccc(O)cc1",
"OC1CCCCC1",
"CC=CC=CC=O",
"CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-]",
"O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O"
] | [
"28dc463dc33118335a630075fc0ce5b6caf995ab881a36ad5cd1cdd3e1eb9714",
"5c09442f97982a75de9d6e8f122be828f175efe3337795d0aaad12bd29b17146",
"c7b02b09e8602cc0acc8cce0c284cc391ee6d8878aaa309d73fb7a7b157eea58",
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"5c8a54201c4bc7d4e270cf1d56dc678de82... | 1.308673 |
pubchem:743221 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"COCCc1ccc(OCC2CO2)cc1",
"c1ccc([Bi](c2ccccc2)c2ccccc2)cc1",
"O=C(CBr)c1ccc(O)cc1",
"OC1CCCCC1",
"CC=CC=CC=O",
"CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-]",
"O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O"
] | [
"28dc463dc33118335a630075fc0ce5b6caf995ab881a36ad5cd1cdd3e1eb9714",
"5c09442f97982a75de9d6e8f122be828f175efe3337795d0aaad12bd29b17146",
"c7b02b09e8602cc0acc8cce0c284cc391ee6d8878aaa309d73fb7a7b157eea58",
"e36b66a9146ed31803d5e93963c648e31d0f8767c42a5af0cfdeca7d124ce29d",
"5c8a54201c4bc7d4e270cf1d56dc678de82... | 1.307505 |
pubchem:743221 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O",
"Nc1ccc(C(=O)O)cc1",
"CCCCC/C=C/Cc1cc(O)oc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O",
"[O-][Br+2]([O-])O"
] | [
"c13edef64af2349f58bd3ff5ff3136c75a11f66128f795a2502121a4992ca8b1",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"01b2d7b594aee5880761b729977741abbf25a9acda7353caf68984f24e35d045",
"e16d602c9c76a63a8a3bf1a901f655c12d8051a9126745753fdc255a194fd332",
"e4306a05b1e08d6e0ee1a097f98127ae666... | 1.307505 |
pubchem:743221 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O",
"Nc1ccc(C(=O)O)cc1",
"CCCCC/C=C/Cc1cc(O)oc1O",
"Nc1ccc(Cc2ccc(N)cc2)cc1",
"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O",
"NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O",
"[O-][Br+2]([O-])O"
] | [
"c13edef64af2349f58bd3ff5ff3136c75a11f66128f795a2502121a4992ca8b1",
"8729a1ec63890e92fb74c1345324fdfca4db2658b26cae6272937e0f6e48e3e0",
"01b2d7b594aee5880761b729977741abbf25a9acda7353caf68984f24e35d045",
"e16d602c9c76a63a8a3bf1a901f655c12d8051a9126745753fdc255a194fd332",
"e4306a05b1e08d6e0ee1a097f98127ae666... | 1.306211 |
pubchem:743221 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1",
"CCCCCCCCCCCCO",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1",
"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Cc1onc... | [
"b1ed323f2cc0977e806d335479949e11bf14eb0f84faeb37bc96123cf98de6a1",
"644dce7ca85a119876d6d761df0aae4c4494971e60c2eb6a6808984ad21c59ee",
"6a010f61d3933e3e5f720e52f2a0cb0da9b0188982c60053a8bce708a81b2d3c",
"3a4a70bf8734af4fc656cbfd779b99015933f6e2914aed685b4e969a05c51806",
"397cb4ec790a327f36b834a6f46cb0d618d... | 1.306211 |
pubchem:743221 | S=C(SSC(=S)N1CCCCC1)N1CCCCC1 | 40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f | [
"Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1",
"CCCCCCCCCCCCO",
"COc1ccc2[nH]cc(CCNC(C)=O)c2c1",
"CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1",
"COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl",
"Cc1onc... | [
"b1ed323f2cc0977e806d335479949e11bf14eb0f84faeb37bc96123cf98de6a1",
"644dce7ca85a119876d6d761df0aae4c4494971e60c2eb6a6808984ad21c59ee",
"6a010f61d3933e3e5f720e52f2a0cb0da9b0188982c60053a8bce708a81b2d3c",
"3a4a70bf8734af4fc656cbfd779b99015933f6e2914aed685b4e969a05c51806",
"397cb4ec790a327f36b834a6f46cb0d618d... | 1.305837 |
pubchem:743221 | S=C(SSC(=S)N1CCCCC1)N1CCCCC1 | 40e22faac5b548be53f400a9afb2abb966e479ba8b9065d81e6c9aaa9bf57b1f | [
"C=CCc1ccccc1O",
"C=C[Si](OCC)(OCC)OCC",
"CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1",
"CCCCCC[N+](=O)[O-]",
"CC(=O)OC/C=C/c1ccccc1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12",
"OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1"
] | [
"1a149d4cfb3e1aa0ba0cbf2a3ee7d28fa8cb4d7f38bed7417bfb14f756b7f2a8",
"7bc595f78edc0e5bb52bd76dcaa44b118c02d357ab430bd87a819af71b40a907",
"5390974b481a2c7a0a65addbc79d6316f5536d35c394782278709a6fcb06a3a8",
"5fd28628677ede15e8aca8d55d4c004e6979cd7c9e09d244b3b6f17ec5594e2a",
"433aa9a2876720fcf3037376fe51f314b92... | 1.305837 |
pubchem:743221 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"C=CCc1ccccc1O",
"C=C[Si](OCC)(OCC)OCC",
"CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1",
"CCCCCC[N+](=O)[O-]",
"CC(=O)OC/C=C/c1ccccc1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12",
"OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1"
] | [
"1a149d4cfb3e1aa0ba0cbf2a3ee7d28fa8cb4d7f38bed7417bfb14f756b7f2a8",
"7bc595f78edc0e5bb52bd76dcaa44b118c02d357ab430bd87a819af71b40a907",
"5390974b481a2c7a0a65addbc79d6316f5536d35c394782278709a6fcb06a3a8",
"5fd28628677ede15e8aca8d55d4c004e6979cd7c9e09d244b3b6f17ec5594e2a",
"433aa9a2876720fcf3037376fe51f314b92... | 1.300835 |
pubchem:743221 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"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",
"Nc1ccc(Cl)cc1",
"CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F",
"CCSC(=O)N(CC(C)C)CC(C)C",
"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I",
"c1ccc2c(c1)[nH]c1ccccc12",
"CC(C)... | [
"7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8",
"4a0bc8c6171c4f6c65d14aa8299a289a25ea7cc63b4ab0e73bdc579f843fb98a",
"c06bf743d5189f4cd71e033b631c2ba20e76600b85d124374b5405e360fedc20",
"64d303a5f8df0faf7d813bf4f29203815256505807b5e4412087970b5f202b63",
"596d4c10c2657980c1a134a729ea6317b8f... | 1.300835 |
pubchem:743221 | CN(C)C(=S)SC(=S)N(C)C | 9ad151ded1e7f603be90d76c98c8a8d30ff58776f9d935b81ee20f878c02097a | [
"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",
"Nc1ccc(Cl)cc1",
"CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F",
"CCSC(=O)N(CC(C)C)CC(C)C",
"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I",
"c1ccc2c(c1)[nH]c1ccccc12",
"CC(C)... | [
"7019059fe3be475fd1ebe6877c8c122d276a639dea919aa34de48b7e4de6d5f8",
"4a0bc8c6171c4f6c65d14aa8299a289a25ea7cc63b4ab0e73bdc579f843fb98a",
"c06bf743d5189f4cd71e033b631c2ba20e76600b85d124374b5405e360fedc20",
"64d303a5f8df0faf7d813bf4f29203815256505807b5e4412087970b5f202b63",
"596d4c10c2657980c1a134a729ea6317b8f... | 1.291632 |
pubchem:743221 | CN(C)C(=S)SC(=S)N(C)C | 9ad151ded1e7f603be90d76c98c8a8d30ff58776f9d935b81ee20f878c02097a | [
"N#CCCN(CCO)CCO",
"CCNCC",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"O=Cc1ccccc1[N+](=O)[O-]",
"CCCCCCOC(=O)CCC",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
"CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O"
] | [
"adae747a54e7e764b913d093843f56b8e9c0b6be7212ac0a9594f62016ed1bcb",
"070d85ddd27b46d448b44225863a389bf68ab8f21a13b54a3c936dac6ac7eb45",
"caea7ef14817527ba440927a1106800a5e18bc601a766f37756e65929b5e3915",
"7875ba17c441895c5c3c887760bfaa517208e5034245ce38dd0231839cf90d43",
"9caf053bf85d285ae47e0c684d75fa0c3d7... | 1.291632 |
pubchem:743221 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"N#CCCN(CCO)CCO",
"CCNCC",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"O=Cc1ccccc1[N+](=O)[O-]",
"CCCCCCOC(=O)CCC",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
"CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O"
] | [
"adae747a54e7e764b913d093843f56b8e9c0b6be7212ac0a9594f62016ed1bcb",
"070d85ddd27b46d448b44225863a389bf68ab8f21a13b54a3c936dac6ac7eb45",
"caea7ef14817527ba440927a1106800a5e18bc601a766f37756e65929b5e3915",
"7875ba17c441895c5c3c887760bfaa517208e5034245ce38dd0231839cf90d43",
"9caf053bf85d285ae47e0c684d75fa0c3d7... | 1.290331 |
pubchem:743221 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CCCC(=O)OCC",
"CC=C(C)C(C)=O",
"O=NN(CCCl)C(=O)NCCCl",
"C=CC=O",
"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O"
] | [
"07d961449d7fd570e0af213dff28652cf4a5a6f91f567d3e8e058908dc7be5a2",
"21425dab90cfff9eebbe0caf9e2d4d6c1ac32d88e333677ef38d0b5050ca1c23",
"e01289c2c6291866f26656b86560bdc3f11078a88e534352051bf20f06d1796a",
"48017807e0fb4f0d3a3e4fc266f1fc3f16abbbe6ce3be516afcfa4406080e41b",
"aa2a1238319f36ccc1507b19f8b931a8d8b... | 1.290331 |
pubchem:743221 | O=C(O)CC(O)(CC(=O)O)C(=O)O | 2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec | [
"CCCC(=O)OCC",
"CC=C(C)C(C)=O",
"O=NN(CCCl)C(=O)NCCCl",
"C=CC=O",
"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1",
"C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1",
"O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O"
] | [
"07d961449d7fd570e0af213dff28652cf4a5a6f91f567d3e8e058908dc7be5a2",
"21425dab90cfff9eebbe0caf9e2d4d6c1ac32d88e333677ef38d0b5050ca1c23",
"e01289c2c6291866f26656b86560bdc3f11078a88e534352051bf20f06d1796a",
"48017807e0fb4f0d3a3e4fc266f1fc3f16abbbe6ce3be516afcfa4406080e41b",
"aa2a1238319f36ccc1507b19f8b931a8d8b... | 1.288536 |
pubchem:743221 | O=C(O)CC(O)(CC(=O)O)C(=O)O | 2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec | [
"CCCCOC(=O)c1ccc(O)cc1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"C[Sn](C)(Cl)Cl",
"O=C(NCO)NCO",
"CCCCC(CC)CO[N+](=O)[O-]",
"CCCCc1cc2ccccc2c(OCCN(C)C)n1",
"Nc1ccc(NC(=O)c2ccc(N)cc2)cc1"
] | [
"b10eddbf9ae2daeef8c866f188362b011ccf9edb03351c2f10d203107c5bb6ac",
"cb372ad0cf51e063333cea5bd29df0ce5203628f0e33c7cc59c47bf0b1d43981",
"1f1dfc4ec351ab50c4469296d569dcf260b968217e463e454180f33a359d57f1",
"9b741446cc0d6fa7c841c3d90b8c51d813a19620c2f16fc5e219c9acb9b20ff5",
"ac80007a9099d7380b2e439e5a5ea66c12e... | 1.288536 |
pubchem:743221 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"CCCCOC(=O)c1ccc(O)cc1",
"CC(C)Cn1cnc2c(N)nc3ccccc3c21",
"C[Sn](C)(Cl)Cl",
"O=C(NCO)NCO",
"CCCCC(CC)CO[N+](=O)[O-]",
"CCCCc1cc2ccccc2c(OCCN(C)C)n1",
"Nc1ccc(NC(=O)c2ccc(N)cc2)cc1"
] | [
"b10eddbf9ae2daeef8c866f188362b011ccf9edb03351c2f10d203107c5bb6ac",
"cb372ad0cf51e063333cea5bd29df0ce5203628f0e33c7cc59c47bf0b1d43981",
"1f1dfc4ec351ab50c4469296d569dcf260b968217e463e454180f33a359d57f1",
"9b741446cc0d6fa7c841c3d90b8c51d813a19620c2f16fc5e219c9acb9b20ff5",
"ac80007a9099d7380b2e439e5a5ea66c12e... | 1.287003 |
pubchem:743221 | Oc1cccc2cccnc12 | 64ea0c1a0edd331ccac8b074f3c1703eab63512bec5f34e27a79dcf899bf954f | [
"CCCCCCC1CCOC1=O",
"O=C(Oc1ccccc1)c1ccccc1",
"CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C",
"NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O",
"O=Cc1ccc(Cl)c([N+](=O)[O-])c1",
"CCCCOC(=O)/C=C\\C(=O)OCCCC",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"
] | [
"f676c131e98119a95da8a162083f4a080cf54fedd0b990b5449ebe7221e2d37a",
"4324e925570ad7d142a2f9ae898480b99651c9aff96c2788ed6c2ce847692ea1",
"77f726474192eabdda89e86980327be47c14eddb3eac68445ff35b6d3437ddd3",
"18cc1afc9daa59b6d16f799df91b9fdc01ac91915f227ccf4d3f10a7bf534950",
"06e3691f158dd26c9aba384c036e569d50d... | 1.287003 |
pubchem:743221 | C#N | 2e683ad43b0acced6088da29a1864b5d6459792a6603bd6a39dfc488608aa307 | [
"CCCCCCC1CCOC1=O",
"O=C(Oc1ccccc1)c1ccccc1",
"CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C",
"NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O",
"O=Cc1ccc(Cl)c([N+](=O)[O-])c1",
"CCCCOC(=O)/C=C\\C(=O)OCCCC",
"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"
] | [
"f676c131e98119a95da8a162083f4a080cf54fedd0b990b5449ebe7221e2d37a",
"4324e925570ad7d142a2f9ae898480b99651c9aff96c2788ed6c2ce847692ea1",
"77f726474192eabdda89e86980327be47c14eddb3eac68445ff35b6d3437ddd3",
"18cc1afc9daa59b6d16f799df91b9fdc01ac91915f227ccf4d3f10a7bf534950",
"06e3691f158dd26c9aba384c036e569d50d... | 1.287003 |
pubchem:743221 | C#N | 2e683ad43b0acced6088da29a1864b5d6459792a6603bd6a39dfc488608aa307 | [
"COc1cc(C(=S)N2CCOCC2)ccc1O",
"c1ccc2c(c1)Oc1ccccc1S2",
"O=C/C=C/c1ccccc1",
"COC(=O)/C=C(\\C)CCC=C(C)C",
"O=C(O)/C=C/C(=O)O",
"CC1=CC(=C(c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)C=CC1=N",
"c1ccncc1"
] | [
"cbeb44475dd43d296f567e9bc5974534e4f630538659569b1a5296ad2de266bf",
"50b3a16a1a82b33f289574c43b255b765b70b5a52a1a0a93cbf42da3b6a35aff",
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"a7ae486487fa76642c662051f87f65e868f5817984f6bb175f36421d783616a2",
"a7dbaf4da6a230561c28420f7dd20517bb5... | 1.287003 |
pubchem:743221 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"COc1cc(C(=S)N2CCOCC2)ccc1O",
"c1ccc2c(c1)Oc1ccccc1S2",
"O=C/C=C/c1ccccc1",
"COC(=O)/C=C(\\C)CCC=C(C)C",
"O=C(O)/C=C/C(=O)O",
"CC1=CC(=C(c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)C=CC1=N",
"c1ccncc1"
] | [
"cbeb44475dd43d296f567e9bc5974534e4f630538659569b1a5296ad2de266bf",
"50b3a16a1a82b33f289574c43b255b765b70b5a52a1a0a93cbf42da3b6a35aff",
"42e3a54f919a93a621c2937f9f8a2ca697cb92bf07f295e832e28406ae91e880",
"a7ae486487fa76642c662051f87f65e868f5817984f6bb175f36421d783616a2",
"a7dbaf4da6a230561c28420f7dd20517bb5... | 1.28367 |
pubchem:743221 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"COc1ccccc1OCC(O)CO",
"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1",
"[O-][n+]1ccc(Cl)cc1",
"CC1CCC(=O)O1",
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"NS(=O)(=O)Cc1noc2ccccc12",
"O=C(OCCc1ccccc1)c1ccccc1"
] | [
"056d9255e47622c1b3a86a36b17e80b845aff118df7ac196ea371b6a3d64bb18",
"06ecaede9a4cddb28f09a7fc9e580e38aa600a1c615c2aedab83ba44ddb76252",
"9ad410f6f2f3615927c3c952e65517c14c4e39c06f960e964facb716e2abf017",
"11821d89fd7d01c5ed4d15f614d34b28a0d88e833c5db4af2f627b758a5affa1",
"7b6338dbe547e4a1e5f8630b26550a289e7... | 1.28367 |
pubchem:743221 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"COc1ccccc1OCC(O)CO",
"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1",
"[O-][n+]1ccc(Cl)cc1",
"CC1CCC(=O)O1",
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"NS(=O)(=O)Cc1noc2ccccc12",
"O=C(OCCc1ccccc1)c1ccccc1"
] | [
"056d9255e47622c1b3a86a36b17e80b845aff118df7ac196ea371b6a3d64bb18",
"06ecaede9a4cddb28f09a7fc9e580e38aa600a1c615c2aedab83ba44ddb76252",
"9ad410f6f2f3615927c3c952e65517c14c4e39c06f960e964facb716e2abf017",
"11821d89fd7d01c5ed4d15f614d34b28a0d88e833c5db4af2f627b758a5affa1",
"7b6338dbe547e4a1e5f8630b26550a289e7... | 1.28213 |
pubchem:743221 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"O=C1CCCO1",
"CCCCSP(=O)(SCCCC)SCCCC",
"COc1ccccc1N1CCNCC1",
"CCCCCCCCCc1ccc(O)cc1",
"CNC(=O)c1ccccc1",
"CCCCCCC1(C)CCC(=O)O1",
"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO"
] | [
"b2a02ad4ea5295cb11e1032a0e4be96b7b484b142853af9cd02b415d82b4bc9a",
"e4145c1ec0b5331720508fb7aa8ed5d62e2b5b26bdeecc49f2ac252250f980b6",
"e6f9aed28fa4a315bc0f1fb735ea822bb7e5740ca4f8dd8ac36c8e3309d40a5d",
"3d332ddbbb030561216493c02349e3e10772b920c0097d9ff93987db47822d92",
"1a3338eedd6bb9d870e7be7909c8f79485c... | 1.28213 |
pubchem:743221 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"O=C1CCCO1",
"CCCCSP(=O)(SCCCC)SCCCC",
"COc1ccccc1N1CCNCC1",
"CCCCCCCCCc1ccc(O)cc1",
"CNC(=O)c1ccccc1",
"CCCCCCC1(C)CCC(=O)O1",
"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO"
] | [
"b2a02ad4ea5295cb11e1032a0e4be96b7b484b142853af9cd02b415d82b4bc9a",
"e4145c1ec0b5331720508fb7aa8ed5d62e2b5b26bdeecc49f2ac252250f980b6",
"e6f9aed28fa4a315bc0f1fb735ea822bb7e5740ca4f8dd8ac36c8e3309d40a5d",
"3d332ddbbb030561216493c02349e3e10772b920c0097d9ff93987db47822d92",
"1a3338eedd6bb9d870e7be7909c8f79485c... | 1.282004 |
pubchem:743221 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"CCCCCCCCCCCCCCCC",
"COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CC1(C)[C@@H](O[C@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]1... | [
"a0105e01d2acd079eeeba226fef186ff3319c53c9222a7ccbd7e53b799f2606e",
"c6ec268e1bd97224e8ef544ab8bbbd456cc722247764e6c68ea949d37528fe08",
"be84e9d409557201db6d8e51779377fd7bc14abdaa316df09fd6af348cc36802",
"d645aa79f55e85d0da2e425c4f7cc9db71d1d45c4867a4879e65213542634727",
"09ab43a98422e344fc032bc0c619da7c7f5... | 1.282004 |
pubchem:743221 | Cc1ccc([N+](=O)[O-])c([Hg+])c1O | 27d1fbe99f61b2b5404ede1dbc038f26d88f24454fcde7d30762d6f1e5a6ca40 | [
"CCCCCCCCCCCCCCCC",
"COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl",
"COc1cc(-c2ccc(N)c(OC)c2)ccc1N",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CC1(C)[C@@H](O[C@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]1... | [
"a0105e01d2acd079eeeba226fef186ff3319c53c9222a7ccbd7e53b799f2606e",
"c6ec268e1bd97224e8ef544ab8bbbd456cc722247764e6c68ea949d37528fe08",
"be84e9d409557201db6d8e51779377fd7bc14abdaa316df09fd6af348cc36802",
"d645aa79f55e85d0da2e425c4f7cc9db71d1d45c4867a4879e65213542634727",
"09ab43a98422e344fc032bc0c619da7c7f5... | 1.280837 |
pubchem:743221 | Cc1ccc([N+](=O)[O-])c([Hg+])c1O | 27d1fbe99f61b2b5404ede1dbc038f26d88f24454fcde7d30762d6f1e5a6ca40 | [
"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1",
"C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C",
"CCCCCCCCCCC(=O)O",
"O=Cc1c(Cl)cccc1Cl",
"Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C",
"CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1",
"NCCCN1CCN(CCCN)CC1"
] | [
"6e237f91e117d8994db8c05ddbcfc84d92a33a1b81ca6213c99e4e03bd5c52aa",
"10100ebeccc66cdc446334597f3739874f1fa37a141bf19bfb3657a5256069e6",
"21c1a14b728ba03c857cc2cd07d14123ffef11f05738223558c43a1ec40d1d86",
"2ae819f129e0853103f64234b1a4ff02c8e3d6b1608e39cada2cf882fc3c6d45",
"a7025a9926ae033a0f9fba33e76fbe6049b... | 1.280837 |
pubchem:743221 | CC(=O)O | b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a | [
"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1",
"C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C",
"CCCCCCCCCCC(=O)O",
"O=Cc1c(Cl)cccc1Cl",
"Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C",
"CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1",
"NCCCN1CCN(CCCN)CC1"
] | [
"6e237f91e117d8994db8c05ddbcfc84d92a33a1b81ca6213c99e4e03bd5c52aa",
"10100ebeccc66cdc446334597f3739874f1fa37a141bf19bfb3657a5256069e6",
"21c1a14b728ba03c857cc2cd07d14123ffef11f05738223558c43a1ec40d1d86",
"2ae819f129e0853103f64234b1a4ff02c8e3d6b1608e39cada2cf882fc3c6d45",
"a7025a9926ae033a0f9fba33e76fbe6049b... | 1.28054 |
pubchem:743221 | CC(=O)O | b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a | [
"COCc1ccc(COC)cc1",
"CCCCCCCCCCCCOS(=O)(=O)O",
"O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1",
"c1coc(-c2nc3ccccc3[nH]2)c1",
"CCCC[n+]1ccccc1C",
"Clc1ccc(C(Cl)(Cl)Cl)cc1Cl",
"CCCCCC[n+]1ccccc1"
] | [
"25afcdfb5b3e163e1ff22459de12e3d1ede84ca91cd7111dc3fc81d181b69926",
"d8c557d6cb72a83b53dcb561f96753fc3df37f126852d99d8d0529a1cb94c6b6",
"5a0a056f6e457258403e5cc399a2b231ccc99d967cc82bdbc56728bcdde6cbbb",
"d3459563c53792ce59266cad906f6f00e14e4ce0b5a3f3fd16875c93089b9ac9",
"0ac9c3d0de06db24927a900e0529327f205... | 1.28054 |
pubchem:743221 | Cl[Hg]c1ccccc1 | 2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950 | [
"COCc1ccc(COC)cc1",
"CCCCCCCCCCCCOS(=O)(=O)O",
"O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1",
"c1coc(-c2nc3ccccc3[nH]2)c1",
"CCCC[n+]1ccccc1C",
"Clc1ccc(C(Cl)(Cl)Cl)cc1Cl",
"CCCCCC[n+]1ccccc1"
] | [
"25afcdfb5b3e163e1ff22459de12e3d1ede84ca91cd7111dc3fc81d181b69926",
"d8c557d6cb72a83b53dcb561f96753fc3df37f126852d99d8d0529a1cb94c6b6",
"5a0a056f6e457258403e5cc399a2b231ccc99d967cc82bdbc56728bcdde6cbbb",
"d3459563c53792ce59266cad906f6f00e14e4ce0b5a3f3fd16875c93089b9ac9",
"0ac9c3d0de06db24927a900e0529327f205... | 1.27867 |
pubchem:743221 | Cl[Hg]c1ccccc1 | 2828c0300e234803e5a6b69931ed207aaa1eb25b19c7ab3caf305c6ab95db950 | [
"CCOC(=O)CCl",
"CCCCCCCCCCn1cc[n+](C)c1",
"O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl",
"c1ccc2c(c1)ccc1ccccc12",
"C=C(C)C(=O)OCCOCC",
"CO[Si](OC)(OC)OC",
"O=C1CCCCCN1SSN1CCCCCC1=O"
] | [
"0934dc7e9fe6746d5fa1fa28175cf5694878e31e913d83ec0a691dc653cd1a69",
"a9dc248f97ce6a2e15e297854ea1060efe313cdb47ec6af78197d69cd6bb2163",
"51cad4f58d0f13143084a5663514cb6a4f42984e93c94b41ec7a3262aceac40b",
"880b565cf2c08f8a61fa55ea5b83ac1b50511d87d09e33a960a0fbd4e370abf1",
"64b9f7e5bb824f0b7688fd9e40372dc8ee1... | 1.27867 |
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