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 |
|---|---|---|---|---|---|
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C(=O)c4ccccc4)c3)ccc2[nH]1 | 12ef1f811887360f0be6eb2f50e4f01a614ba3898aa44ac00aa20e7418a5183e | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C(=O)c4ccccc4)c3)ccc2[nH]1 | 12ef1f811887360f0be6eb2f50e4f01a614ba3898aa44ac00aa20e7418a5183e | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC)c3)ccc2[nH]1 | 15b070eb077d312395028adc746168b73a9c29d72cd40a941cb1aba8b0a759dc | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC)c3)ccc2[nH]1 | 15b070eb077d312395028adc746168b73a9c29d72cd40a941cb1aba8b0a759dc | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3ccccc3OC(F)(F)F)ccc2[nH]1 | a9c8198e730b9061d82fdb7b2b2a11fd36a7580cfb777598b4e4e7f22b7d1195 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3ccccc3OC(F)(F)F)ccc2[nH]1 | a9c8198e730b9061d82fdb7b2b2a11fd36a7580cfb777598b4e4e7f22b7d1195 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | CC[C@H](c1ccccc1)N1C(=O)c2ccccc2C1(O)c1ccc2[nH]c(NC(=O)OC)nc2c1 | e286f78352c436d0b2ad12a28de05667c557473375c903dc938f686abe437ae3 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | CC[C@H](c1ccccc1)N1C(=O)c2ccccc2C1(O)c1ccc2[nH]c(NC(=O)OC)nc2c1 | e286f78352c436d0b2ad12a28de05667c557473375c903dc938f686abe437ae3 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccn3)ccc2[nH]1 | 2b586861e671c8aae8d1358a4c08235eae8fdaedd12c6d2d732fa1340dc19c8f | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccn3)ccc2[nH]1 | 2b586861e671c8aae8d1358a4c08235eae8fdaedd12c6d2d732fa1340dc19c8f | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCOCC1 | 44ff6abe5ac6895b9917bc75c3ada91b426a7fa9e0fac34a6eeaf3a3b0fe17e9 | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | O=C(Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N1CCOCC1 | 44ff6abe5ac6895b9917bc75c3ada91b426a7fa9e0fac34a6eeaf3a3b0fe17e9 | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)ccc2[nH]1 | 2376b58dceb3801407d52af6b925536f784d49eafd09d9859eb28eb0d3470317 | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)ccc2[nH]1 | 2376b58dceb3801407d52af6b925536f784d49eafd09d9859eb28eb0d3470317 | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3CC3CC3)ccc2[nH]1 | 55a1d6a9b327d9d2e8dfd0de81a0c99f05b9d135241a131b08dc62b40f42e40f | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3CC3CC3)ccc2[nH]1 | 55a1d6a9b327d9d2e8dfd0de81a0c99f05b9d135241a131b08dc62b40f42e40f | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | Nc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | 1c276250b19bb0d921a2d924a770649d0a28f9fffc2a25a84c911c346e646dd8 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | Nc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | 1c276250b19bb0d921a2d924a770649d0a28f9fffc2a25a84c911c346e646dd8 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C(=O)c3ccccc3NC(=O)Nc3ccccc3)ccc2[nH]1 | c2efbb7cd38fedb93d7e3b39283608a386de22d8516a0c51936d98f558da5ba8 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C(=O)c3ccccc3NC(=O)Nc3ccccc3)ccc2[nH]1 | c2efbb7cd38fedb93d7e3b39283608a386de22d8516a0c51936d98f558da5ba8 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(F)cc(F)c3)ccc2[nH]1 | d622bdeff528daef926089e9c0317dc84798b253f43b53fc8acf50ccb57ea1e6 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(F)cc(F)c3)ccc2[nH]1 | d622bdeff528daef926089e9c0317dc84798b253f43b53fc8acf50ccb57ea1e6 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | O=C1c2ccccc2C(O)(c2ccc3[nH]c(Nc4ccc(Cl)nn4)nc3c2)N1c1cccc(Cl)c1F | c01055702525b2553c418769bd8f8d5c07603396c1178eec2066c945c49acef5 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | O=C1c2ccccc2C(O)(c2ccc3[nH]c(Nc4ccc(Cl)nn4)nc3c2)N1c1cccc(Cl)c1F | c01055702525b2553c418769bd8f8d5c07603396c1178eec2066c945c49acef5 | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C(=O)c3ccccc3C(=O)OCc3ccccc3)ccc2[nH]1 | 62d6c14d2923767a29ac5d3c3a871373586dd2de3c4fab3008e9985e5438cd2d | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C(=O)c3ccccc3C(=O)OCc3ccccc3)ccc2[nH]1 | 62d6c14d2923767a29ac5d3c3a871373586dd2de3c4fab3008e9985e5438cd2d | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3c(Cl)ccc(I)c3C)ccc2[nH]1 | cc189318966cdfe3366a27caef05920ad1731168e7912760248c26bcc664e6ca | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3c(Cl)ccc(I)c3C)ccc2[nH]1 | cc189318966cdfe3366a27caef05920ad1731168e7912760248c26bcc664e6ca | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3ccc(Br)cc3)ccc2[nH]1 | 3e2d234b057e7772a71b2b75a31f45641b43b1b966dc266d82fa145ef89a6328 | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3ccc(Br)cc3)ccc2[nH]1 | 3e2d234b057e7772a71b2b75a31f45641b43b1b966dc266d82fa145ef89a6328 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3CC(C)C)ccc2[nH]1 | 64f30cd3ac10b7d3e0e3918300a1340326f58cccca1b7423da0d7e1b2fe2d336 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3CC(C)C)ccc2[nH]1 | 64f30cd3ac10b7d3e0e3918300a1340326f58cccca1b7423da0d7e1b2fe2d336 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | CC(C)COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 | e3892eae4a7d68d519f4d3b0e600fc86abb6f332c54392fd7af75ef112de8e6c | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | CC(C)COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 | e3892eae4a7d68d519f4d3b0e600fc86abb6f332c54392fd7af75ef112de8e6c | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)cc2N1 | d86e548a3e79ea2f0bce5fc810a00639ba116f1be2f38dbb753bf371c38c2f61 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)cc2N1 | d86e548a3e79ea2f0bce5fc810a00639ba116f1be2f38dbb753bf371c38c2f61 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | COc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | cbae24c34a71eef4d9c15028399585eeaeab56d43be6fbe2d2635ff3dbe55af2 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640000 | COc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | cbae24c34a71eef4d9c15028399585eeaeab56d43be6fbe2d2635ff3dbe55af2 | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)ccc2[nH]1 | 81790328308fa600a23f1d37be6b5ab07c9c6407df5f3a8a8356ccc1772a4efc | [
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc4ccccc4[nH]3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)cc3)cc2N1",
"COc1cccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1OC",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1",
"Cc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3... | [
"f3beba1d9878e58d0bacd09713b3d6c471a699814767d6c329da41219dab9167",
"07299cc311e998230b4af1f800f9267b32a62442b9f84220b83bb632f5f9104b",
"c790b220e882ba6266f0f3c84b1997c07607546f37af59db1450d0cfbc3cb0e6",
"10b75cc716637d8257dc7f16a3d073124490b0842421d111daad3367537b49fa",
"fde718a58bcde9a8ec9a54c6bc55bf7f8eb... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3cccnc3)ccc2[nH]1 | 81790328308fa600a23f1d37be6b5ab07c9c6407df5f3a8a8356ccc1772a4efc | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1 | e693cd9881e183025ecc689573da223fa7afdeaa1f9a1f6f6a1d1f4faec569e5 | [
"CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"CSc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3C3Cc4ccccc4C3)ccc2[nH]1",
"CC(C)N1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"CN(C)CCOc1cccc(N2C(=... | [
"1f2b006caee26f0193f1509be615c975554a472935f3416f4c485d97d164b0c5",
"fa474a751e21ce6169f529ab3ac084e5336c6c4b59863d7711c1fe57dfddd58f",
"a6a572ca2c7df005a1d8577acb5b302865c7995ce7049e854555bf421e09a9e3",
"5f58bbcd6c515bf254d88462202b0e996ff8a9a14239ce8104101ac9716bf905",
"0d84602b0fb88dda4b0d6410ffcde867be9... | 1.641667 |
chembl:1640000 | O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1 | e693cd9881e183025ecc689573da223fa7afdeaa1f9a1f6f6a1d1f4faec569e5 | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | 018af24837183d140829132aa9415cc6b87b7a9e9deda6480b30538809df0b61 | [
"O=C1c2ccccc2C(O)(c2ccc3cc[nH]c3c2)N1Cc1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC(F)(F)F)c3)cc2N1",
"O=C1COc2ccc(C(=O)c3ccccc3-c3nc(-c4ccccc4)no3)cc2N1",
"COc1cc(Nc2nc3cc(C4(OC)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"CCOC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1",
"COc1cccc(CN... | [
"ef708f6cad8d8ee84c01bfe7db05928b5e9d6a7c9388ae58bf44e20a519e2cec",
"87914a027796f49f2057d669e0db02df623f47e684ec240b1e7a9a4bb2726c47",
"e9b20b5804e597fb21cc2c46f5ebaf5777b29600bcb250f4cd441eed464ad7a4",
"ad79522c5ac9465a7c90e2496f6f356caebe04b214c8a0ce5d7da99bbcbada08",
"e30e98970b1b37fe65b0fc97d0a762fdf53... | 1.641667 |
chembl:1640000 | Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1 | 018af24837183d140829132aa9415cc6b87b7a9e9deda6480b30538809df0b61 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(OCCN(C)C)c3)ccc2[nH]1 | 807d27e7f422d10637a3ebf363239a86c0a20ad6b9784397a9ea1a1535966d28 | [
"Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1C",
"O=C1CNc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Br)cc3)cc2N1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2N1",
"COc1ccccc1CN1C(=O)c2ccccc2C1(O)c1ccc2c(c1)NC(=O)CO2",
"COc1ccc(CN2C(=O)c3ccccc3C2(O)c... | [
"2c9848dc8dd2e3874b572ed607e2527d6ef391cf0ce28c5d726047e0350692d5",
"714ce68c8d6b3fe756421a18a2791d7fe15cd25cdce083628fb64c5a436e1bdc",
"cfa9e386fc7a0dffc95fd36a81b1c659011d96f10b46a3704501f6b9c2618455",
"5bb2fe1384b12b2d4779c88aeb0decdef904077d7d222de26f443ca3eba0789e",
"f6fb708b3b9d94c4122458b4725fa7c3420... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(OCCN(C)C)c3)ccc2[nH]1 | 807d27e7f422d10637a3ebf363239a86c0a20ad6b9784397a9ea1a1535966d28 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | CC(C)(C)OC(=O)N1CCC(COC(=O)Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)CC1 | 9a2a172d999c6ee709983b82f38e453a9ccdfe894ebf57adc162ae1b2d0c78a2 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)F)c3)cc2N1",
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C",
"O=C1c2ccccc2C(O)(c2ccc3[nH]ccc3c2)N1Cc1ccccc1",
"CC(C)(C)n1c(N)nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(Cl)c3)cc2N1",
"O=C1COc2ccc(C3(O)c4c... | [
"371cb4b00f2b00805739379b826da8fca1a0e3fd2114033974a9894f093b3b8f",
"52e07fd30e262b89e4418f14fabc611cd274a6c7431f53411eb077c28f3a44f6",
"9d2ec1b865ff6303536983cd4a2d14623f76e945d6be0e09fb83ddbd465f2bfb",
"17449810d44372b46e0d5e59d7602e44536afbd83613cc0beb52cb07a5003d18",
"4bd5d6a2784f2dff5127fc29d38918a8453... | 1.641667 |
chembl:1640000 | CC(C)(C)OC(=O)N1CCC(COC(=O)Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)CC1 | 9a2a172d999c6ee709983b82f38e453a9ccdfe894ebf57adc162ae1b2d0c78a2 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3cccc(I)c3)ccc2[nH]1 | ce163287bf40cbb206488cddd38aa84ee6bdbe64092beb0bdd74b9c85d93f1e6 | [
"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccc(OC)cc3)ccc2[nH]1",
"CN(C(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C(F)(F)F)cc2N1",
"CS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1",
"COC(=O)Nc1nc2cc(C3(O)NC(=O)c4ccccc43)ccc2[nH]1",
"CC(C)(C)OC(=O)N... | [
"6487ec7673dff7965a64a85938dc76df7b2fd7732f0a5b0ab90c57d6f7f1f2c4",
"82b88d3034a5399426fd19a4b23ba06393fe152e8ebd1205fffcbfca8b0d02a1",
"f3db94b89f33471c58293fcc6870735dde315f14694cd85ab3eb01120c614023",
"c89686401a3dc31c898df9ebf4fe92127c50a7bdd7efbb992192f79c7b0dd874",
"f95a419448b8e08d10b827ec80a64107772... | 1.641667 |
chembl:1640000 | COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3cccc(I)c3)ccc2[nH]1 | ce163287bf40cbb206488cddd38aa84ee6bdbe64092beb0bdd74b9c85d93f1e6 | [
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1",
"COc1cc(Nc2nc3cc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)ccc3[nH]2)cc(OC)c1",
"Cc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)cc1",
"O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccc(Cl)c(C(F)(F)F)c3)cc2N1",
"O=C1c2ccccc2C(O)(c2ccc3c[nH]nc3c2)N1Cc1ccccc1",
"O=C1COc... | [
"cfc1a62fd7c854482fa73bd7ce09eedc7824bacadec04bf2e1957da4e9e99bc0",
"5abb6799b7ce42827ccd088d4dd349d292567d1e3212284ad93c8e9929de0ef1",
"ac156e0f93d9f7aa1e07cedf980b28df36cced6fdc232d4c2abc8393f4dc36df",
"cd12b5c0c6b2948be987b606d92c83d64cc52413e69d64b79b21f511ebb03825",
"40ddff8a329d594ccecc962ce1200d88189... | 1.641667 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | 18c4987f6b8a885120fa1a8b9e19850b75d447e290f7de903efa1f2eededc76f | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1"
] | [
"6cb133cccc03f87b90b264d5504389ec01d226ab6ddbd6d17cd208854c3fdf6f",
"578025b629c84a25c7add67aab735456035e7a1eca53ab3cc31400cb04d5cce6",
"7282146200aee67040cd5cbdfbf3141fc60cad1825c326e153568e8ed2270287",
"a8711a2c20d69b8b5f167f1034ee6d91ba38871b8c8de6214642cfdefbf5c0bd",
"74723ab9b4ac92daba464ac5ddfc449e1c5... | 1.674 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | 18c4987f6b8a885120fa1a8b9e19850b75d447e290f7de903efa1f2eededc76f | [
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1"... | [
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996de0b9d52631cf48a8164bc651cb6f",
"266fc8bc7cd3d1a12c19ed486dc33409eb013960bbdbf7cdce91621074aaef80",
"96deca18b6c43a7a0bb427839808a2a96bf... | 1.674 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(O)c(OC)c3)nc2n1 | 37610675e6b0dbf7f9a776ebaa1595f644df55a3bc459182eff464e744298191 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1"... | [
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996de0b9d52631cf48a8164bc651cb6f",
"266fc8bc7cd3d1a12c19ed486dc33409eb013960bbdbf7cdce91621074aaef80",
"96deca18b6c43a7a0bb427839808a2a96bf... | 1.640333 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(O)c(OC)c3)nc2n1 | 37610675e6b0dbf7f9a776ebaa1595f644df55a3bc459182eff464e744298191 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc... | [
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da1f65ff3e81be21691b76759fb1862",
"25ee81afae3f0110e2b063f3768f70a8f97724b617d98b0306610eeb2c47b0c6",
"e6c97f1aa5b154a208f3d86746a83643b94... | 1.640333 |
chembl:1640311 | C=CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | 9f085b729e17bd627cacbbcd9ad1d4e84a9e932d06172ad192839f0b396a2ba7 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc... | [
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da1f65ff3e81be21691b76759fb1862",
"25ee81afae3f0110e2b063f3768f70a8f97724b617d98b0306610eeb2c47b0c6",
"e6c97f1aa5b154a208f3d86746a83643b94... | 1.637333 |
chembl:1640311 | C=CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | 9f085b729e17bd627cacbbcd9ad1d4e84a9e932d06172ad192839f0b396a2ba7 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1"
] | [
"29a60f886ca94f9da12535d36bdd333e934c66a0ebf79ffcab0d480aa7218170",
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d226ab6ddbd6d17cd208854c3fdf6f",
"578025b629c84a25c7add67aab735456035e7a1eca53ab3cc31400cb04d5cce6",
"7282146200aee67040cd5cbdfbf3141fc60... | 1.637333 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(Cl)cc3OC)nc2n1 | dffefbb4804bc71d2fd47b9e4392c167855b85ddf649d7884ef6dc1cae5aa173 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1"
] | [
"29a60f886ca94f9da12535d36bdd333e934c66a0ebf79ffcab0d480aa7218170",
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d226ab6ddbd6d17cd208854c3fdf6f",
"578025b629c84a25c7add67aab735456035e7a1eca53ab3cc31400cb04d5cce6",
"7282146200aee67040cd5cbdfbf3141fc60... | 1.636 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(Cl)cc3OC)nc2n1 | dffefbb4804bc71d2fd47b9e4392c167855b85ddf649d7884ef6dc1cae5aa173 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3... | [
"19215383ee74ccda0efe3c949d64433c7de8181493ac0a94aaa646a6f76fa7e1",
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996... | 1.636 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3Cl)nc2n1 | b658aa114ed372f7c3837f96ffb026fa2f4468188e627341205cae4fb777971c | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3... | [
"19215383ee74ccda0efe3c949d64433c7de8181493ac0a94aaa646a6f76fa7e1",
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996... | 1.633 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(O)cc3Cl)nc2n1 | b658aa114ed372f7c3837f96ffb026fa2f4468188e627341205cae4fb777971c | [
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1"... | [
"0a0da277fdcf3c8a37537a334a17db0fc87b3b0fb3bf6786e2a5693a4ab41fa2",
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da... | 1.633 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cccc(O)c3)nc2n1 | 77b07942d6fd0c3f98897910b2e338b5df685fe55ff6f0db7a1f6dcbee16ee49 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1"... | [
"0a0da277fdcf3c8a37537a334a17db0fc87b3b0fb3bf6786e2a5693a4ab41fa2",
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da... | 1.632667 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cccc(O)c3)nc2n1 | 77b07942d6fd0c3f98897910b2e338b5df685fe55ff6f0db7a1f6dcbee16ee49 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1"
] | [
"9165e0c8e95445161931f99e7de4d5750a997fefda33830af8d186c2f96fb693",
"ccd7d313ca74e9f91ffd3949579c9a0d972224ad080bd46614492119c0f91d32",
"29a60f886ca94f9da12535d36bdd333e934c66a0ebf79ffcab0d480aa7218170",
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d... | 1.632667 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cnn(C)c3)nc2n1 | e38d4ecd8b7f0bae63a9327ce0df0388e728567f9e920ee62660134efffc5e8e | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1"
] | [
"9165e0c8e95445161931f99e7de4d5750a997fefda33830af8d186c2f96fb693",
"ccd7d313ca74e9f91ffd3949579c9a0d972224ad080bd46614492119c0f91d32",
"29a60f886ca94f9da12535d36bdd333e934c66a0ebf79ffcab0d480aa7218170",
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d... | 1.632333 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cnn(C)c3)nc2n1 | e38d4ecd8b7f0bae63a9327ce0df0388e728567f9e920ee62660134efffc5e8e | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3... | [
"a8711a2c20d69b8b5f167f1034ee6d91ba38871b8c8de6214642cfdefbf5c0bd",
"74723ab9b4ac92daba464ac5ddfc449e1c5e17bbeae61d085c037d86583a53a9",
"19215383ee74ccda0efe3c949d64433c7de8181493ac0a94aaa646a6f76fa7e1",
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec551... | 1.632333 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cc(Cl)c(O)c(OC)c3)nc2n1 | 8efa1810fcbc65449c8d556b340f92eb8f95c7482f62eac4ffbcd311ce8b3e71 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3... | [
"a8711a2c20d69b8b5f167f1034ee6d91ba38871b8c8de6214642cfdefbf5c0bd",
"74723ab9b4ac92daba464ac5ddfc449e1c5e17bbeae61d085c037d86583a53a9",
"19215383ee74ccda0efe3c949d64433c7de8181493ac0a94aaa646a6f76fa7e1",
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec551... | 1.628667 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cc(Cl)c(O)c(OC)c3)nc2n1 | 8efa1810fcbc65449c8d556b340f92eb8f95c7482f62eac4ffbcd311ce8b3e71 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1"
] | [
"266fc8bc7cd3d1a12c19ed486dc33409eb013960bbdbf7cdce91621074aaef80",
"96deca18b6c43a7a0bb427839808a2a96bfa6390be03785ed66fa91eca8a0521",
"0a0da277fdcf3c8a37537a334a17db0fc87b3b0fb3bf6786e2a5693a4ab41fa2",
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6... | 1.628667 |
chembl:1640311 | COc1cc(-c2cnc3ccc(NC(=O)NCCCCO)nc3n2)ccc1O | cc2b8e855c85ef9e30ef0b85039f2df25bacd2adbcfd38169d1712922cf09bf5 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1"
] | [
"266fc8bc7cd3d1a12c19ed486dc33409eb013960bbdbf7cdce91621074aaef80",
"96deca18b6c43a7a0bb427839808a2a96bfa6390be03785ed66fa91eca8a0521",
"0a0da277fdcf3c8a37537a334a17db0fc87b3b0fb3bf6786e2a5693a4ab41fa2",
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6... | 1.627333 |
chembl:1640311 | COc1cc(-c2cnc3ccc(NC(=O)NCCCCO)nc3n2)ccc1O | cc2b8e855c85ef9e30ef0b85039f2df25bacd2adbcfd38169d1712922cf09bf5 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1"... | [
"25ee81afae3f0110e2b063f3768f70a8f97724b617d98b0306610eeb2c47b0c6",
"e6c97f1aa5b154a208f3d86746a83643b9455766c3917e4c0f3e27cbf8e629ee",
"9165e0c8e95445161931f99e7de4d5750a997fefda33830af8d186c2f96fb693",
"ccd7d313ca74e9f91ffd3949579c9a0d972224ad080bd46614492119c0f91d32",
"29a60f886ca94f9da12535d36bdd333e934... | 1.627333 |
chembl:1640311 | O=C(NCCCCO)Nc1ccc2ncc(-c3ccccc3)nc2n1 | bf86b61917ed27fee6e5816bf74dac9be587944691d8cf47664ee811eb8972af | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1"... | [
"25ee81afae3f0110e2b063f3768f70a8f97724b617d98b0306610eeb2c47b0c6",
"e6c97f1aa5b154a208f3d86746a83643b9455766c3917e4c0f3e27cbf8e629ee",
"9165e0c8e95445161931f99e7de4d5750a997fefda33830af8d186c2f96fb693",
"ccd7d313ca74e9f91ffd3949579c9a0d972224ad080bd46614492119c0f91d32",
"29a60f886ca94f9da12535d36bdd333e934... | 1.627 |
chembl:1640311 | O=C(NCCCCO)Nc1ccc2ncc(-c3ccccc3)nc2n1 | bf86b61917ed27fee6e5816bf74dac9be587944691d8cf47664ee811eb8972af | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3... | [
"578025b629c84a25c7add67aab735456035e7a1eca53ab3cc31400cb04d5cce6",
"7282146200aee67040cd5cbdfbf3141fc60cad1825c326e153568e8ed2270287",
"a8711a2c20d69b8b5f167f1034ee6d91ba38871b8c8de6214642cfdefbf5c0bd",
"74723ab9b4ac92daba464ac5ddfc449e1c5e17bbeae61d085c037d86583a53a9",
"19215383ee74ccda0efe3c949d64433c7de... | 1.627 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)nc2n1 | 5f79a717716e3ac5cd584aefebd3c4b4b6cfc59652a37631c50c01477746d5be | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3... | [
"578025b629c84a25c7add67aab735456035e7a1eca53ab3cc31400cb04d5cce6",
"7282146200aee67040cd5cbdfbf3141fc60cad1825c326e153568e8ed2270287",
"a8711a2c20d69b8b5f167f1034ee6d91ba38871b8c8de6214642cfdefbf5c0bd",
"74723ab9b4ac92daba464ac5ddfc449e1c5e17bbeae61d085c037d86583a53a9",
"19215383ee74ccda0efe3c949d64433c7de... | 1.623 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)nc2n1 | 5f79a717716e3ac5cd584aefebd3c4b4b6cfc59652a37631c50c01477746d5be | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1"
] | [
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996de0b9d52631cf48a8164bc651cb6f",
"266fc8bc7cd3d1a12c19ed486dc33409eb013960bbdbf7cdce91621074aaef80",
"96deca18b6c43a7a0bb427839808a2a96bfa6390be03785ed66fa91eca8a0521",
"0a0da277fdcf3c8a37537a334a17db0fc87... | 1.623 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cc(Cl)c(O)c(Cl)c3)nc2n1 | 8b313c31241f8c1a593f3da5b342ede888fcdfa45aed406e09f1e9a308737f5e | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1"
] | [
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996de0b9d52631cf48a8164bc651cb6f",
"266fc8bc7cd3d1a12c19ed486dc33409eb013960bbdbf7cdce91621074aaef80",
"96deca18b6c43a7a0bb427839808a2a96bfa6390be03785ed66fa91eca8a0521",
"0a0da277fdcf3c8a37537a334a17db0fc87... | 1.621667 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3cc(Cl)c(O)c(Cl)c3)nc2n1 | 8b313c31241f8c1a593f3da5b342ede888fcdfa45aed406e09f1e9a308737f5e | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1"
... | [
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da1f65ff3e81be21691b76759fb1862",
"25ee81afae3f0110e2b063f3768f70a8f97724b617d98b0306610eeb2c47b0c6",
"e6c97f1aa5b154a208f3d86746a83643b9455766c3917e4c0f3e27cbf8e629ee",
"9165e0c8e95445161931f99e7de4d5750a9... | 1.621667 |
chembl:1640311 | C=CCNC(=S)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | f49d21648fa018a545bfbd2848d5fe67a611149b8048648478e9ab29b471957c | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1"
... | [
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da1f65ff3e81be21691b76759fb1862",
"25ee81afae3f0110e2b063f3768f70a8f97724b617d98b0306610eeb2c47b0c6",
"e6c97f1aa5b154a208f3d86746a83643b9455766c3917e4c0f3e27cbf8e629ee",
"9165e0c8e95445161931f99e7de4d5750a9... | 1.613667 |
chembl:1640311 | C=CCNC(=S)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | f49d21648fa018a545bfbd2848d5fe67a611149b8048648478e9ab29b471957c | [
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1"
] | [
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d226ab6ddbd6d17cd208854c3fdf6f",
"578025b629c84a25c7add67aab735456035e7a1eca53ab3cc31400cb04d5cce6",
"7282146200aee67040cd5cbdfbf3141fc60cad1825c326e153568e8ed2270287",
"a8711a2c20d69b8b5f167f1034ee6d91ba3... | 1.613667 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3c(C)n[nH]c3C)nc2n1 | 3ccbccc738508950cfc7a5007240fabfe7669c0eefc392ee9156c61484e5e3a6 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1"
] | [
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d226ab6ddbd6d17cd208854c3fdf6f",
"578025b629c84a25c7add67aab735456035e7a1eca53ab3cc31400cb04d5cce6",
"7282146200aee67040cd5cbdfbf3141fc60cad1825c326e153568e8ed2270287",
"a8711a2c20d69b8b5f167f1034ee6d91ba3... | 1.613 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3c(C)n[nH]c3C)nc2n1 | 3ccbccc738508950cfc7a5007240fabfe7669c0eefc392ee9156c61484e5e3a6 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1"... | [
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996de0b9d52631cf48a8164bc651cb6f",
"266fc8bc7cd3d1a12c19ed486dc33409eb0... | 1.613 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(N)c(OC)c3)nc2n1 | 5015ee2689a179cd80cbe242da94ece2f3e3c41c711d7433a850eb522eaa1791 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1"... | [
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4ee1bc1bfa173d16b309e5c51c16ba2",
"220f5d700852cafd7a506ef66ac7b11c996de0b9d52631cf48a8164bc651cb6f",
"266fc8bc7cd3d1a12c19ed486dc33409eb0... | 1.607667 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(N)c(OC)c3)nc2n1 | 5015ee2689a179cd80cbe242da94ece2f3e3c41c711d7433a850eb522eaa1791 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc... | [
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da1f65ff3e81be21691b76759fb1862",
"25ee81afae3f0110e2b063f3768f70a8f97... | 1.607667 |
chembl:1640311 | O=C(NCCCO)Nc1ccc2ncc(-c3ccccc3)nc2n1 | 3238eda322c957b5517e4d39f12156509f55c62ead8d1e01cc7e489a402f85ab | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc... | [
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d435ab8291be2a3351b92161e36bd4",
"db4af08694a73e90b4d46e80584a3ba72da1f65ff3e81be21691b76759fb1862",
"25ee81afae3f0110e2b063f3768f70a8f97... | 1.605 |
chembl:1640311 | O=C(NCCCO)Nc1ccc2ncc(-c3ccccc3)nc2n1 | 3238eda322c957b5517e4d39f12156509f55c62ead8d1e01cc7e489a402f85ab | [
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1"
] | [
"ccd7d313ca74e9f91ffd3949579c9a0d972224ad080bd46614492119c0f91d32",
"29a60f886ca94f9da12535d36bdd333e934c66a0ebf79ffcab0d480aa7218170",
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d226ab6ddbd6d17cd208854c3fdf6f",
"578025b629c84a25c7add67aab735456035... | 1.605 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(N)cc3)nc2n1 | 7fc598072fb55ca8b834cdb9491b762b90186a7c902eb125ba2a8d1967b36e80 | [
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(O)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C#N)cc3)nc2n1"
] | [
"ccd7d313ca74e9f91ffd3949579c9a0d972224ad080bd46614492119c0f91d32",
"29a60f886ca94f9da12535d36bdd333e934c66a0ebf79ffcab0d480aa7218170",
"55edf1a9b96d1d8c29a45f9cadfce9032314327418e1ae792cdc334a79ca73fc",
"6cb133cccc03f87b90b264d5504389ec01d226ab6ddbd6d17cd208854c3fdf6f",
"578025b629c84a25c7add67aab735456035... | 1.601 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(N)cc3)nc2n1 | 7fc598072fb55ca8b834cdb9491b762b90186a7c902eb125ba2a8d1967b36e80 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)... | [
"74723ab9b4ac92daba464ac5ddfc449e1c5e17bbeae61d085c037d86583a53a9",
"19215383ee74ccda0efe3c949d64433c7de8181493ac0a94aaa646a6f76fa7e1",
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4e... | 1.601 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)nc2n1 | 47c3b4fc44cb426c5886aa781a254bef4ff7906b5763f444f3952c8132a16928 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cn3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(OC)cc(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccn(C)n3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccnc(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(Cl)cc3)... | [
"74723ab9b4ac92daba464ac5ddfc449e1c5e17bbeae61d085c037d86583a53a9",
"19215383ee74ccda0efe3c949d64433c7de8181493ac0a94aaa646a6f76fa7e1",
"4bbd4dbd0dc8c005a339b097587df697a768006af7616aeff76ff13428c0cec8",
"8eb201a8bc25b0311995c01f03b1d0ec55108b9624b9775d08934b1443701c85",
"ffd7be0d23bf3cd54dfbad4c40f57b73d4e... | 1.601 |
chembl:1640311 | CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)nc2n1 | 47c3b4fc44cb426c5886aa781a254bef4ff7906b5763f444f3952c8132a16928 | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1"
] | [
"96deca18b6c43a7a0bb427839808a2a96bfa6390be03785ed66fa91eca8a0521",
"0a0da277fdcf3c8a37537a334a17db0fc87b3b0fb3bf6786e2a5693a4ab41fa2",
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d... | 1.601 |
chembl:1640311 | CCNC(=S)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | 4fd2d1822cde521d7e86030bf1ba75115d32b0118c6c4f17ec539757323ae34e | [
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(CC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccnc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)nc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc4ccccc4c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(F)cc3)nc2n1"
] | [
"96deca18b6c43a7a0bb427839808a2a96bfa6390be03785ed66fa91eca8a0521",
"0a0da277fdcf3c8a37537a334a17db0fc87b3b0fb3bf6786e2a5693a4ab41fa2",
"961653f7ec719a3b2980f9a8a868f50d3bec70227a66d5c5c3816d24aa2e936d",
"ddf5ff64bc1ca8e1db9062150ef43f7b1f6cdedf17db690be64a98d661cb9763",
"5fe369a3a65ff868bd7f7f208872bc9150d... | 1.600667 |
chembl:1640311 | CCNC(=S)Nc1ccc2ncc(-c3ccc(O)cc3)nc2n1 | 4fd2d1822cde521d7e86030bf1ba75115d32b0118c6c4f17ec539757323ae34e | [
"CCNC(=O)Nc1ccc2ncc(-c3cccc(C(N)=O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)cc3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(OC(C)C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(O)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3cccc(C)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(OC)c(OC)c3)nc2n1",
"CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)cc3)nc2n1"... | [
"e6c97f1aa5b154a208f3d86746a83643b9455766c3917e4c0f3e27cbf8e629ee",
"9165e0c8e95445161931f99e7de4d5750a997fefda33830af8d186c2f96fb693",
"ccd7d313ca74e9f91ffd3949579c9a0d972224ad080bd46614492119c0f91d32",
"29a60f886ca94f9da12535d36bdd333e934c66a0ebf79ffcab0d480aa7218170",
"55edf1a9b96d1d8c29a45f9cadfce903231... | 1.600667 |
chembl:1640334 | COC(=O)C1=C(C(C/C=C/c2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12 | 7fd9fe9764f317b48219865b54faad0c2d4c535e1c73090ddae9fec647d08c5e | [
"O=C(O)C1/C(=C/CO)O[C@@H]2CC(=O)N12",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"O=C(O)/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"C=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/CO)C(=O)OCc1ccccc1",
"CC(=O)OC/C=C/CC1(C(=O)OCc2ccccc... | [
"dc54d11d686f6018e4d16d44633ba9f8ceab8f247556c463ed05800662ab5b88",
"036299a6137c4252f198fd30d2658248739b42e3bc4ed4f69998d73f252dd5a1",
"cefa58263aeb063b394758ea6779fa172d90bd61e5aa5e3a5a8959e2391da652",
"ec03df95e626761415c28a7bd4833bd948c2770a68451fb5c347916b3c49d331",
"bccbdaa684401ea554c81dcb9ade9a9c018... | 1.635 |
chembl:1640334 | COC(=O)C1=C(C(C/C=C/c2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12 | 7fd9fe9764f317b48219865b54faad0c2d4c535e1c73090ddae9fec647d08c5e | [
"CCCC(C(=O)O)=C1O[C@@H]2CC(=O)N2C1C(=O)O",
"CC(=O)OC/C=C/CC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=... | [
"80024da5b5054f5ea6831b01b4d9076f6590240c011191cc6945c302f50d485a",
"d3cc34a77464b8dcdae8f9b546bbb21eb5f91e0d4697f6af73a538063d0848b2",
"3ce637b4352bc707a4a4185bdfcf303998a5b5a9b23f421ebff8adedcea5b80e",
"6cddc618b88c60dcafdd212825caf1455ac0aa702fb4149255adf802594e6430",
"fae33b59dadabdbfe10295f17e9de8d482e... | 1.635 |
chembl:1640334 | COC(=O)C1=C(C2CC(CI)OC2=O)O[C@@H]2CC(=O)N12 | 263ea9d5c64c16071a99e1090a0e01f59c35a64d428c35b523162225a413d96b | [
"CCCC(C(=O)O)=C1O[C@@H]2CC(=O)N2C1C(=O)O",
"CC(=O)OC/C=C/CC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=... | [
"80024da5b5054f5ea6831b01b4d9076f6590240c011191cc6945c302f50d485a",
"d3cc34a77464b8dcdae8f9b546bbb21eb5f91e0d4697f6af73a538063d0848b2",
"3ce637b4352bc707a4a4185bdfcf303998a5b5a9b23f421ebff8adedcea5b80e",
"6cddc618b88c60dcafdd212825caf1455ac0aa702fb4149255adf802594e6430",
"fae33b59dadabdbfe10295f17e9de8d482e... | 1.63 |
chembl:1640334 | COC(=O)C1=C(C2CC(CI)OC2=O)O[C@@H]2CC(=O)N12 | 263ea9d5c64c16071a99e1090a0e01f59c35a64d428c35b523162225a413d96b | [
"C=CC/C(C=O)=C1\\O[C@@H]2CC(=O)N2C1(CC=C)C(=O)OCc1ccccc1",
"C=CCC1(C(=O)OC)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1",
"C=CC/C(CO)=C1\\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"C=CCC1(C(=O)OCc2ccccc2)/C(=C/CO)O[C@@H]2CC(=O)N21",
"O=C(O)C... | [
"4a19b234b6c85fae60153cf9762267d1bcffcc95937a4eb9840918f38e20dcb4",
"6bf4a0580414441ebc87020891c4d1d0c6dff45bc3a38959b5c8d4508ad09d96",
"ec6815c19dcc9643b9cf1c80509847d3b042f1f2a57cd463170f8af2d1518243",
"b7812b23396950a0d0bcd83ccfb3689adb361ed8993a1617358f12bc8621ff34",
"e03521ee5c62e27676504c3c9b82a4e596d... | 1.63 |
chembl:1640334 | O=C(OCc1ccccc1)C1=C(C2CC(CI)OC2=O)O[C@@H]2CC(=O)N12 | 5855032fc214229bbb5d5f04141767ece858c00941b62dc3eb2f2dccd52747cc | [
"C=CC/C(C=O)=C1\\O[C@@H]2CC(=O)N2C1(CC=C)C(=O)OCc1ccccc1",
"C=CCC1(C(=O)OC)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1",
"C=CC/C(CO)=C1\\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"C=CCC1(C(=O)OCc2ccccc2)/C(=C/CO)O[C@@H]2CC(=O)N21",
"O=C(O)C... | [
"4a19b234b6c85fae60153cf9762267d1bcffcc95937a4eb9840918f38e20dcb4",
"6bf4a0580414441ebc87020891c4d1d0c6dff45bc3a38959b5c8d4508ad09d96",
"ec6815c19dcc9643b9cf1c80509847d3b042f1f2a57cd463170f8af2d1518243",
"b7812b23396950a0d0bcd83ccfb3689adb361ed8993a1617358f12bc8621ff34",
"e03521ee5c62e27676504c3c9b82a4e596d... | 1.618 |
chembl:1640334 | O=C(OCc1ccccc1)C1=C(C2CC(CI)OC2=O)O[C@@H]2CC(=O)N12 | 5855032fc214229bbb5d5f04141767ece858c00941b62dc3eb2f2dccd52747cc | [
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"O=C(O)/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"C=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/CO)C(=O)OCc1ccccc1",
"CC(=O)OC/C=C/CC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"C=CCC... | [
"036299a6137c4252f198fd30d2658248739b42e3bc4ed4f69998d73f252dd5a1",
"cefa58263aeb063b394758ea6779fa172d90bd61e5aa5e3a5a8959e2391da652",
"ec03df95e626761415c28a7bd4833bd948c2770a68451fb5c347916b3c49d331",
"bccbdaa684401ea554c81dcb9ade9a9c018077fad8b449f059594d0ee2ab5896",
"66950ff06f0d553210121a223b353fdc5c1... | 1.618 |
chembl:1640334 | [N-]=[N+]=NCC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1 | 253fe35b074b1c2aa1a643b4983595ded1b5550d5e193cb45554e96be100b394 | [
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"O=C(O)/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"C=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/CO)C(=O)OCc1ccccc1",
"CC(=O)OC/C=C/CC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"C=CCC... | [
"036299a6137c4252f198fd30d2658248739b42e3bc4ed4f69998d73f252dd5a1",
"cefa58263aeb063b394758ea6779fa172d90bd61e5aa5e3a5a8959e2391da652",
"ec03df95e626761415c28a7bd4833bd948c2770a68451fb5c347916b3c49d331",
"bccbdaa684401ea554c81dcb9ade9a9c018077fad8b449f059594d0ee2ab5896",
"66950ff06f0d553210121a223b353fdc5c1... | 1.617333 |
chembl:1640334 | [N-]=[N+]=NCC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1 | 253fe35b074b1c2aa1a643b4983595ded1b5550d5e193cb45554e96be100b394 | [
"CC(=O)OC/C=C/CC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N... | [
"d3cc34a77464b8dcdae8f9b546bbb21eb5f91e0d4697f6af73a538063d0848b2",
"3ce637b4352bc707a4a4185bdfcf303998a5b5a9b23f421ebff8adedcea5b80e",
"6cddc618b88c60dcafdd212825caf1455ac0aa702fb4149255adf802594e6430",
"fae33b59dadabdbfe10295f17e9de8d482e58268d639a1e9e604911d191b935c",
"a1f336dbec0b7a721ada32d2bc2df141c28... | 1.617333 |
chembl:1640334 | CC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1 | ab6a8b0b29be5b946d0fe38f6fc9e222092724ced8d7ad10e5ba987acfad4f16 | [
"CC(=O)OC/C=C/CC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N... | [
"d3cc34a77464b8dcdae8f9b546bbb21eb5f91e0d4697f6af73a538063d0848b2",
"3ce637b4352bc707a4a4185bdfcf303998a5b5a9b23f421ebff8adedcea5b80e",
"6cddc618b88c60dcafdd212825caf1455ac0aa702fb4149255adf802594e6430",
"fae33b59dadabdbfe10295f17e9de8d482e58268d639a1e9e604911d191b935c",
"a1f336dbec0b7a721ada32d2bc2df141c28... | 1.617333 |
chembl:1640334 | CC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1 | ab6a8b0b29be5b946d0fe38f6fc9e222092724ced8d7ad10e5ba987acfad4f16 | [
"C=CCC1(C(=O)OC)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1",
"C=CC/C(CO)=C1\\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"C=CCC1(C(=O)OCc2ccccc2)/C(=C/CO)O[C@@H]2CC(=O)N21",
"O=C(O)C1/C(=C/CO)O[C@@H]2CC(=O)N12",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1... | [
"6bf4a0580414441ebc87020891c4d1d0c6dff45bc3a38959b5c8d4508ad09d96",
"ec6815c19dcc9643b9cf1c80509847d3b042f1f2a57cd463170f8af2d1518243",
"b7812b23396950a0d0bcd83ccfb3689adb361ed8993a1617358f12bc8621ff34",
"e03521ee5c62e27676504c3c9b82a4e596d923b54fc07edb389a6bbd9263472b",
"6de8472b28ad7f6d98f4e9e15013bdb8b30... | 1.617333 |
chembl:1640334 | COC(=O)C1=C(C(CCCc2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12 | d6a53507f90d251766b696e070000fa36529fa729eb611a82136db10da9132b1 | [
"C=CCC1(C(=O)OC)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1",
"C=CC/C(CO)=C1\\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"C=CCC1(C(=O)OCc2ccccc2)/C(=C/CO)O[C@@H]2CC(=O)N21",
"O=C(O)C1/C(=C/CO)O[C@@H]2CC(=O)N12",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1... | [
"6bf4a0580414441ebc87020891c4d1d0c6dff45bc3a38959b5c8d4508ad09d96",
"ec6815c19dcc9643b9cf1c80509847d3b042f1f2a57cd463170f8af2d1518243",
"b7812b23396950a0d0bcd83ccfb3689adb361ed8993a1617358f12bc8621ff34",
"e03521ee5c62e27676504c3c9b82a4e596d923b54fc07edb389a6bbd9263472b",
"6de8472b28ad7f6d98f4e9e15013bdb8b30... | 1.609 |
chembl:1640334 | COC(=O)C1=C(C(CCCc2ccccc2)C(=O)O)O[C@@H]2CC(=O)N12 | d6a53507f90d251766b696e070000fa36529fa729eb611a82136db10da9132b1 | [
"O=C(O)/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"C=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/CO)C(=O)OCc1ccccc1",
"CC(=O)OC/C=C/CC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"C=CCC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CCCC(C(=O)O)=C... | [
"cefa58263aeb063b394758ea6779fa172d90bd61e5aa5e3a5a8959e2391da652",
"ec03df95e626761415c28a7bd4833bd948c2770a68451fb5c347916b3c49d331",
"bccbdaa684401ea554c81dcb9ade9a9c018077fad8b449f059594d0ee2ab5896",
"66950ff06f0d553210121a223b353fdc5c171f7d660f406f3e0387f1cdbbffbb",
"59268505808db586c92dbd4ccc0181150c2... | 1.609 |
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