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:1935724 | O=C(O)Cc1cn2nc(-c3ccc(Cl)cc3)ccc2n1 | c8ccb1e556108805b008c757cc28b27def45fa880df820f7324cd983c4e9d40d | [
"O=C(O)CC1CN2N=C(c3cccc(Cl)c3)C=CC2=N1",
"On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1",
"On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1",
"COc1cccc(C2=NN3CC(CC(=O)O)N=C3C=C2)c1",
"COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1",
"N=c1ccc(-c2cccc(Cl)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2ccccc2)nn1CCCC(=O)O"
] | [
"141feefcae95de29b5bcd07c0d0c184948e296328149e160e923e683d6734fcc",
"b65a03f63b17e9d14d1b4aee69b97a559aa052854faf0184c5c4a72b00beb3a0",
"737850a65196886c4ffe3b79f32581bce413eed313313e9362608f92e79671d7",
"f8de42d7a83fac3f531439bc0a97e4a754cb7c5a5d2705412d734fe7259e5d79",
"92f0a4f107a552356165a80e8be858e72b7... | 1.597333 |
chembl:1935724 | O=C(O)Cc1cn2nc(-c3ccc(Cl)cc3)ccc2n1 | c8ccb1e556108805b008c757cc28b27def45fa880df820f7324cd983c4e9d40d | [
"O=C(O)CC1CN2N=C(c3ccc(Cl)cc3)C=CC2=N1",
"N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccccc3)C=CC2=N1",
"N=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(O)c2)nn1CCCC(=O)O"
] | [
"bfc968e32864db965b851a9abda7bccbebe624fd25f21e86aaca89aa3f46a1d8",
"b437f2c26de2f2e5d7a6dfbbe812879c7f20a9fbe96c9a9e29e66052c345dd8d",
"037f9876902bbbf141e89530cb313295236fcb88e7bbac363a157d22f41dda3e",
"2da7a093ab219922462bc8fd24805e7128f895d4644fa3db0e7b0e4dc11d0cad",
"80e37277224732d8c0da75f19984c096f29... | 1.597333 |
chembl:1935724 | O=C(O)Cc1cn2nc(-c3cccc(Cl)c3)ccc2n1 | cc739365b1261d996d9dcda1b109857fe6ee2b1d0d57b5649e1ddca7aba0b18c | [
"O=C(O)CC1CN2N=C(c3ccc(Cl)cc3)C=CC2=N1",
"N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccccc3)C=CC2=N1",
"N=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(O)c2)nn1CCCC(=O)O"
] | [
"bfc968e32864db965b851a9abda7bccbebe624fd25f21e86aaca89aa3f46a1d8",
"b437f2c26de2f2e5d7a6dfbbe812879c7f20a9fbe96c9a9e29e66052c345dd8d",
"037f9876902bbbf141e89530cb313295236fcb88e7bbac363a157d22f41dda3e",
"2da7a093ab219922462bc8fd24805e7128f895d4644fa3db0e7b0e4dc11d0cad",
"80e37277224732d8c0da75f19984c096f29... | 1.596667 |
chembl:1935724 | O=C(O)Cc1cn2nc(-c3cccc(Cl)c3)ccc2n1 | cc739365b1261d996d9dcda1b109857fe6ee2b1d0d57b5649e1ddca7aba0b18c | [
"O=C(O)Cc1cn2ccccc2n1",
"NCCCC(=O)O",
"COc1ccc(C2=NN3CC(CC(=O)O)N=C3C=C2)cc1",
"N=c1ccc(-c2ccc(Cl)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3cccc(Cl)c3)C=CC2=N1",
"On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1",
"On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1"
] | [
"0bf4a95bc6d0084995804c1615cb6b9331ca278f7a57a4a8b4b14642a30afb69",
"27b4ab76df9e47a44493de80500c8bd7328eb6ff0484faa1847c0a6236987891",
"29a44acd54ee45a345a621f2c44fe27cffdbe62bbe8c176af64f2c821b10105d",
"f894194c3cc33f1875e943f847df0b1da81cc827e0cdd702de5fb1d8d397e04b",
"141feefcae95de29b5bcd07c0d0c184948e... | 1.596667 |
chembl:1935724 | COc1cccc(-c2ccc3nc(CC(=O)O)cn3n2)c1 | ee00b30e437accb301d9765e9e79f02c2ec241ad860048ff44724ff24ce555bf | [
"O=C(O)Cc1cn2ccccc2n1",
"NCCCC(=O)O",
"COc1ccc(C2=NN3CC(CC(=O)O)N=C3C=C2)cc1",
"N=c1ccc(-c2ccc(Cl)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3cccc(Cl)c3)C=CC2=N1",
"On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1",
"On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1"
] | [
"0bf4a95bc6d0084995804c1615cb6b9331ca278f7a57a4a8b4b14642a30afb69",
"27b4ab76df9e47a44493de80500c8bd7328eb6ff0484faa1847c0a6236987891",
"29a44acd54ee45a345a621f2c44fe27cffdbe62bbe8c176af64f2c821b10105d",
"f894194c3cc33f1875e943f847df0b1da81cc827e0cdd702de5fb1d8d397e04b",
"141feefcae95de29b5bcd07c0d0c184948e... | 1.587 |
chembl:1935724 | COc1cccc(-c2ccc3nc(CC(=O)O)cn3n2)c1 | ee00b30e437accb301d9765e9e79f02c2ec241ad860048ff44724ff24ce555bf | [
"COc1cccc(C2=NN3CC(CC(=O)O)N=C3C=C2)c1",
"COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1",
"N=c1ccc(-c2cccc(Cl)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2ccccc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccc(Cl)cc3)C=CC2=N1",
"N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccccc3)C=CC2=N1"
] | [
"f8de42d7a83fac3f531439bc0a97e4a754cb7c5a5d2705412d734fe7259e5d79",
"92f0a4f107a552356165a80e8be858e72b7823a60b12bc2eb782b5def19a53bf",
"ccc2717627e522d0fa20187d5046c5d7250f0b4583bdab2538e67bfcf615169e",
"c0b27f85b08426a0685a708d5d16e1bad86f8a22b9b24930508c43fdbb3e7db4",
"bfc968e32864db965b851a9abda7bccbebe... | 1.587 |
chembl:1935724 | O=C(O)Cc1cn2nc(-c3cccc(OCc4ccccc4)c3)ccc2n1 | 197e65c3401c46f4f3c383b2b95277ccbe54d4bbd00833b9611d05452ee95651 | [
"COc1cccc(C2=NN3CC(CC(=O)O)N=C3C=C2)c1",
"COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1",
"N=c1ccc(-c2cccc(Cl)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2ccccc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccc(Cl)cc3)C=CC2=N1",
"N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3ccccc3)C=CC2=N1"
] | [
"f8de42d7a83fac3f531439bc0a97e4a754cb7c5a5d2705412d734fe7259e5d79",
"92f0a4f107a552356165a80e8be858e72b7823a60b12bc2eb782b5def19a53bf",
"ccc2717627e522d0fa20187d5046c5d7250f0b4583bdab2538e67bfcf615169e",
"c0b27f85b08426a0685a708d5d16e1bad86f8a22b9b24930508c43fdbb3e7db4",
"bfc968e32864db965b851a9abda7bccbebe... | 1.586 |
chembl:1935724 | O=C(O)Cc1cn2nc(-c3cccc(OCc4ccccc4)c3)ccc2n1 | 197e65c3401c46f4f3c383b2b95277ccbe54d4bbd00833b9611d05452ee95651 | [
"N=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(O)c2)nn1CCCC(=O)O",
"O=C(O)Cc1cn2ccccc2n1",
"NCCCC(=O)O",
"COc1ccc(C2=NN3CC(CC(=O)O)N=C3C=C2)cc1"
] | [
"2da7a093ab219922462bc8fd24805e7128f895d4644fa3db0e7b0e4dc11d0cad",
"80e37277224732d8c0da75f19984c096f292a2c93ae9f5dc97d95ee725b3273a",
"f4834d1aca48dd7ef80dc796c0d00d068eeeb6292af8573ffa907d608dec7c30",
"4df3e4e99f33dbe41fbd4c394d795428a9aa9dd4ffa0112eb6e9ecc618008cfa",
"0bf4a95bc6d0084995804c1615cb6b9331c... | 1.586 |
chembl:1935724 | COc1ccc(-c2ccc3nc(CC(=O)O)cn3n2)cc1 | 8606bcad0c000fd2c00f29ff24d73c6be13012a52a3cabe33207112043dab619 | [
"N=c1ccc(-c2ccc([N+](=O)[O-])cc2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O",
"N=c1ccc(-c2cccc(O)c2)nn1CCCC(=O)O",
"O=C(O)Cc1cn2ccccc2n1",
"NCCCC(=O)O",
"COc1ccc(C2=NN3CC(CC(=O)O)N=C3C=C2)cc1"
] | [
"2da7a093ab219922462bc8fd24805e7128f895d4644fa3db0e7b0e4dc11d0cad",
"80e37277224732d8c0da75f19984c096f292a2c93ae9f5dc97d95ee725b3273a",
"f4834d1aca48dd7ef80dc796c0d00d068eeeb6292af8573ffa907d608dec7c30",
"4df3e4e99f33dbe41fbd4c394d795428a9aa9dd4ffa0112eb6e9ecc618008cfa",
"0bf4a95bc6d0084995804c1615cb6b9331c... | 1.578 |
chembl:1935724 | COc1ccc(-c2ccc3nc(CC(=O)O)cn3n2)cc1 | 8606bcad0c000fd2c00f29ff24d73c6be13012a52a3cabe33207112043dab619 | [
"N=c1ccc(-c2ccc(Cl)cc2)nn1CCCC(=O)O",
"O=C(O)CC1CN2N=C(c3cccc(Cl)c3)C=CC2=N1",
"On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1",
"On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1",
"COc1cccc(C2=NN3CC(CC(=O)O)N=C3C=C2)c1",
"COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1",
"N=c1ccc(-c2cccc(Cl)c2)nn1CCCC(=O)O"
] | [
"f894194c3cc33f1875e943f847df0b1da81cc827e0cdd702de5fb1d8d397e04b",
"141feefcae95de29b5bcd07c0d0c184948e296328149e160e923e683d6734fcc",
"b65a03f63b17e9d14d1b4aee69b97a559aa052854faf0184c5c4a72b00beb3a0",
"737850a65196886c4ffe3b79f32581bce413eed313313e9362608f92e79671d7",
"f8de42d7a83fac3f531439bc0a97e4a754c... | 1.578 |
chembl:1952 | CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1 | 23dc984bddaad8716c2260e8038611c92d5730b174767a373c9cfc45dae2df56 | [
"Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12",
"c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1",
"c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1",
"Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1",
"c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1",
"c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1",
"c1ccc(CN2CCN(c3nc4... | [
"562c137fcc248563a050a6c413659ba70fe8917a180529a716252dbd37316727",
"727a52729d0a0c3856f1e08c3c3aa84d42bb08ac1fa16cbb5329ceaef0f9b3d3",
"9de64c7a2fdd54f4bf33fd52eace5c48a5d78cab64c4e1b96b0c99446cc636e8",
"be33fe2a16418d20687a42156dd250c31f3728512a98d9551b1c19b4e1677643",
"abd946da6ce582e9514b04bc92a1650d731... | 1.630333 |
chembl:1952 | CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1 | 23dc984bddaad8716c2260e8038611c92d5730b174767a373c9cfc45dae2df56 | [
"Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1",
"COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1",
"CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1",
"Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1",
"Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"c1ccc(N2CCN(... | [
"47ec315f004e47e9f8536d2571c1507336bc356b0a7584abb052497a40e9d23c",
"8fed5f4607afa076b7f9446c920ef1931d82dd8f5c3ccc0723e39bd586419065",
"31c34cfec2147ee87f8bf5992f4504be9184645b32640123d8e91c9a3263a34c",
"77137b95f058a7381c0ccc94ba251a73a4c678965a1a47fa24f7250c672ccb41",
"6cdcd6507a5bf299330b5cda5cb0ebd0d0b... | 1.630333 |
chembl:1952 | C=CCN1CCN(c2nc3sccc3n3cccc23)CC1 | d3b62656ea719f4f3e72139331612a8754bca77df621520508809df9774b8498 | [
"Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1",
"COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1",
"CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1",
"Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1",
"Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"c1ccc(N2CCN(... | [
"47ec315f004e47e9f8536d2571c1507336bc356b0a7584abb052497a40e9d23c",
"8fed5f4607afa076b7f9446c920ef1931d82dd8f5c3ccc0723e39bd586419065",
"31c34cfec2147ee87f8bf5992f4504be9184645b32640123d8e91c9a3263a34c",
"77137b95f058a7381c0ccc94ba251a73a4c678965a1a47fa24f7250c672ccb41",
"6cdcd6507a5bf299330b5cda5cb0ebd0d0b... | 1.611 |
chembl:1952 | C=CCN1CCN(c2nc3sccc3n3cccc23)CC1 | d3b62656ea719f4f3e72139331612a8754bca77df621520508809df9774b8498 | [
"Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"Fc1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1",
"Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12",
"Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1",
"COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12",
"c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1",
... | [
"cc74140981f06a1d627fed3882499477637d9919ccdcc79d8b542daf422f2081",
"207cf541539b40e08444db4cda96edd1bd6f8c20a40fdddfb8cd42e28139cb5d",
"f9f8deee14f5df3c01fcbbe3ed6d80e2ea251a5ee1c4ba5f6bc557b2a42c29ba",
"1a5f7ac44664f6211fea0f5c0ff9587e12e1bd41786cfb6e9d21f500917f31f6",
"57a91bd9fe44eb5fe8fd92addb302537d04... | 1.611 |
chembl:1952 | c1cc2c(N3CCNCC3)nc3ccsc3n2c1 | fdb91f362c9ef41efd9e8b5a5f5cf960fc2d55e5d488cba5484c3422e63ea003 | [
"Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"Fc1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1",
"Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12",
"Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1",
"COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12",
"c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1",
... | [
"cc74140981f06a1d627fed3882499477637d9919ccdcc79d8b542daf422f2081",
"207cf541539b40e08444db4cda96edd1bd6f8c20a40fdddfb8cd42e28139cb5d",
"f9f8deee14f5df3c01fcbbe3ed6d80e2ea251a5ee1c4ba5f6bc557b2a42c29ba",
"1a5f7ac44664f6211fea0f5c0ff9587e12e1bd41786cfb6e9d21f500917f31f6",
"57a91bd9fe44eb5fe8fd92addb302537d04... | 1.607333 |
chembl:1952 | c1cc2c(N3CCNCC3)nc3ccsc3n2c1 | fdb91f362c9ef41efd9e8b5a5f5cf960fc2d55e5d488cba5484c3422e63ea003 | [
"c1cnc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12",
"Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1",
"Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1",
"COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1",
"Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12",
"COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1",
"Clc1ccc2c(c1)nc(... | [
"303c01c7625768897e7fe49c9cf226a240deecca9fb06ed1da3660bdd8f05310",
"90c8403438589e1dcd21f382c866e2a2abf37c24a8f8c24305452b70149005af",
"bb06daef6c8d1654d609b2147ea6e480e98a9ea1c910a97d509388f9e95e80ed",
"a71f7d0fe898d9fc0e1c79f2bbda4412a2111419519a96b48931b29997461a74",
"73344db2ddba528774da6567fe3f9a5141a... | 1.607333 |
chembl:1952 | CN1CCN(c2nc3cccnc3n3cccc23)CC1 | 15692e64c86176852c5d50d93060dc793e06b17e7a915979bb4ea706175124b6 | [
"c1cnc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12",
"Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1",
"Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1",
"COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1",
"Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12",
"COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1",
"Clc1ccc2c(c1)nc(... | [
"303c01c7625768897e7fe49c9cf226a240deecca9fb06ed1da3660bdd8f05310",
"90c8403438589e1dcd21f382c866e2a2abf37c24a8f8c24305452b70149005af",
"bb06daef6c8d1654d609b2147ea6e480e98a9ea1c910a97d509388f9e95e80ed",
"a71f7d0fe898d9fc0e1c79f2bbda4412a2111419519a96b48931b29997461a74",
"73344db2ddba528774da6567fe3f9a5141a... | 1.600667 |
chembl:1952 | CN1CCN(c2nc3cccnc3n3cccc23)CC1 | 15692e64c86176852c5d50d93060dc793e06b17e7a915979bb4ea706175124b6 | [
"c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1",
"c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1",
"Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1",
"c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1",
"c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1",
"c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1",
"Fc1ccc(CN2CCN(Cc3nc4ccccc4n4c... | [
"727a52729d0a0c3856f1e08c3c3aa84d42bb08ac1fa16cbb5329ceaef0f9b3d3",
"9de64c7a2fdd54f4bf33fd52eace5c48a5d78cab64c4e1b96b0c99446cc636e8",
"be33fe2a16418d20687a42156dd250c31f3728512a98d9551b1c19b4e1677643",
"abd946da6ce582e9514b04bc92a1650d7311702469b84348272e63c9ca9a363b",
"33389196c5f57a54b361d45d52f5af78256... | 1.600667 |
chembl:1952 | C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1 | 6cc3577fa13c64736c9702dab3cbdb1405d8ae6095cce3f05ca87bfd43976802 | [
"c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1",
"c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1",
"Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1",
"c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1",
"c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1",
"c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1",
"Fc1ccc(CN2CCN(Cc3nc4ccccc4n4c... | [
"727a52729d0a0c3856f1e08c3c3aa84d42bb08ac1fa16cbb5329ceaef0f9b3d3",
"9de64c7a2fdd54f4bf33fd52eace5c48a5d78cab64c4e1b96b0c99446cc636e8",
"be33fe2a16418d20687a42156dd250c31f3728512a98d9551b1c19b4e1677643",
"abd946da6ce582e9514b04bc92a1650d7311702469b84348272e63c9ca9a363b",
"33389196c5f57a54b361d45d52f5af78256... | 1.600667 |
chembl:1952 | C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1 | 6cc3577fa13c64736c9702dab3cbdb1405d8ae6095cce3f05ca87bfd43976802 | [
"COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1",
"CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1",
"Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1",
"Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12",
"c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1",
"Cc1ccc2c(c1)nc(... | [
"8fed5f4607afa076b7f9446c920ef1931d82dd8f5c3ccc0723e39bd586419065",
"31c34cfec2147ee87f8bf5992f4504be9184645b32640123d8e91c9a3263a34c",
"77137b95f058a7381c0ccc94ba251a73a4c678965a1a47fa24f7250c672ccb41",
"6cdcd6507a5bf299330b5cda5cb0ebd0d0bc1115e5bd9cdf7d8840a5d6b21344",
"9bb2f6c775f91de58c1c3b24206730a8090... | 1.600667 |
chembl:1983950 | FC(F)(F)CC1CN2CCNCc3ccc(Br)c1c32 | ae8080fb4926cffe932d892402d88d951ebac671c189f086d9569169e651ed2c | [
"[O-][S+]1CCN2CCNCc3ccc(Cl)c1c32",
"Clc1ccc2c3c1OCCN3CCNC2",
"c1ccc(Cc2ccc3c4c2CCN4CCNC3)cc1",
"c1cc(C2CC2)c2c3c1CNCCN3CC2",
"CC1CNCc2cccc3c2N1CC3(C)C",
"FC(F)(F)c1ccc2c3c1CCN3CCNC2",
"Brc1ccc2c3c1CCN3CCNC2"
] | [
"10a983a7b50ca92ed546fb5deefb753986ef2cbdd45b0a69609f521c0e5a8b16",
"93a25795e64d8a8bcb9f812e2f98db04c7aead2d216863fcef49938c25557162",
"77f324eedfd8719d57f65b708aca85e3125c7772bbdf37bcaac67daf07078638",
"05831d8b0da7ad1275394e5a66b31ff81d749776751bc730fc60c5173a46e9ba",
"e4b8fc344c7beddba98c93251a75866531f... | 1.628333 |
chembl:1983950 | FC(F)(F)CC1CN2CCNCc3ccc(Br)c1c32 | ae8080fb4926cffe932d892402d88d951ebac671c189f086d9569169e651ed2c | [
"CC1CN2CC(C)(C)c3cccc(c32)CN1",
"COc1ccc2c3c1CCN3CCNC2",
"Fc1ccc2c3c1CCN3CCNC2",
"Clc1cc2c3c(c1)CNCCN3CC2",
"CC1CN2CCNCc3cccc1c32",
"C[C@@H]1c2cccc3c2N(CCNC3)[C@@H]1C",
"Clc1ccc2c3c1SCCN3CCNC2"
] | [
"05fb76358a5144a5bd7d9a71d1a14f0a6ac4503ce1501acbab26a95e094a912e",
"0a04467cc401ae800e60b428de4991b283b5e8f9c0fade49efcd117cf91702f6",
"9e8131dc55fb8773ba5934717cb885f4e29ec18de47556bd4b474c03c00ba6f3",
"5cc508bbed723d012eda279c181f9028657cdce0d84432b6dfb612e7aafa8ee7",
"332427ac27527a36d5ae5de60ed1edb43bf... | 1.628333 |
chembl:1983950 | Cc1ccc2c3c1C(C)(C)CN3CCNC2 | 7697db456d5b680c4966d5a34115b658462f48429bb01eea3ce6811f881bdda8 | [
"CC1CN2CC(C)(C)c3cccc(c32)CN1",
"COc1ccc2c3c1CCN3CCNC2",
"Fc1ccc2c3c1CCN3CCNC2",
"Clc1cc2c3c(c1)CNCCN3CC2",
"CC1CN2CCNCc3cccc1c32",
"C[C@@H]1c2cccc3c2N(CCNC3)[C@@H]1C",
"Clc1ccc2c3c1SCCN3CCNC2"
] | [
"05fb76358a5144a5bd7d9a71d1a14f0a6ac4503ce1501acbab26a95e094a912e",
"0a04467cc401ae800e60b428de4991b283b5e8f9c0fade49efcd117cf91702f6",
"9e8131dc55fb8773ba5934717cb885f4e29ec18de47556bd4b474c03c00ba6f3",
"5cc508bbed723d012eda279c181f9028657cdce0d84432b6dfb612e7aafa8ee7",
"332427ac27527a36d5ae5de60ed1edb43bf... | 1.614667 |
chembl:1983950 | Cc1ccc2c3c1C(C)(C)CN3CCNC2 | 7697db456d5b680c4966d5a34115b658462f48429bb01eea3ce6811f881bdda8 | [
"c1cc2c3c(c1)C1(CCOCC1)CN3CCNC2",
"CC1(C)CN2CCNCc3ccc(Br)c1c32",
"O=S1(=O)CCN2CCNCc3ccc(Cl)c1c32",
"Clc1ccc2c3c1CCCN3CCNC2",
"c1cc2c3c(c1)CNCCN3CCC2",
"c1cc2c3c(c1)CNCCN3CC2",
"CCc1ccc2c3c1CCN3CCNC2"
] | [
"b88ea2df9b4020fa9f11feaf90c7a46d58892fdc871acac848c90043f7dd0392",
"6fe67fc7b65073474c7b56462be87284b7e830b1fe60a2071a84e81c843689e5",
"b7618788f4461eb37fa11a05d9bb301a5f1e2d78731760f218dba63c6f2a33df",
"b52653abad8c85dca33403aa687506220c61590eefbbcc3b41a2b5ece2bcebe5",
"0b61d05c7c238e6336536b703a4e2e370f6... | 1.614667 |
chembl:1983950 | Cc1ccc2c3c1C(C)CN3CCNC2 | aa8837db7136336c6c824c91b001e64a0e13b1278d8ee19be45f152c81c19c6b | [
"c1cc2c3c(c1)C1(CCOCC1)CN3CCNC2",
"CC1(C)CN2CCNCc3ccc(Br)c1c32",
"O=S1(=O)CCN2CCNCc3ccc(Cl)c1c32",
"Clc1ccc2c3c1CCCN3CCNC2",
"c1cc2c3c(c1)CNCCN3CCC2",
"c1cc2c3c(c1)CNCCN3CC2",
"CCc1ccc2c3c1CCN3CCNC2"
] | [
"b88ea2df9b4020fa9f11feaf90c7a46d58892fdc871acac848c90043f7dd0392",
"6fe67fc7b65073474c7b56462be87284b7e830b1fe60a2071a84e81c843689e5",
"b7618788f4461eb37fa11a05d9bb301a5f1e2d78731760f218dba63c6f2a33df",
"b52653abad8c85dca33403aa687506220c61590eefbbcc3b41a2b5ece2bcebe5",
"0b61d05c7c238e6336536b703a4e2e370f6... | 1.613667 |
chembl:1983950 | Cc1ccc2c3c1C(C)CN3CCNC2 | aa8837db7136336c6c824c91b001e64a0e13b1278d8ee19be45f152c81c19c6b | [
"CCCc1ccc2c3c1CCN3CCNC2",
"c1cc2c3c(c1)CNCCN3CCCC2",
"CCC1(CC)CN2CCNCc3cccc1c32",
"CC1(C)CN2CCNCc3cccc1c32",
"Cc1ccc2c3c1CCN3CCNC2",
"CC1(C)CN2CCNCc3ccc(F)c1c32",
"CC1Cc2cccc3c2N1CCNC3"
] | [
"1d9ebe5f23e28094dd0972395c1f2ab8392031fec6920dfd8f0fd269856d59d1",
"b58bdbbd1c29c0d14f15718b656102e86ae7fc73da908f789443cfb3b6adc856",
"d470f5334e7aadbf3da6e69bfe3b68e5f6843a29649f99f223a5ce493caca69b",
"5ad2a5373b751cbbb1a77c3d549503a28646f793cb27785386f7c78bd2169082",
"1817c7e44c83349d52269440cd69f3e1c3b... | 1.613667 |
chembl:1983950 | CC1CN2CCNCc3ccc(Br)c1c32 | ae47f509cd35040a8854ad0412bd32033e0103479ac080a091cc6a18f24f66fe | [
"CCCc1ccc2c3c1CCN3CCNC2",
"c1cc2c3c(c1)CNCCN3CCCC2",
"CCC1(CC)CN2CCNCc3cccc1c32",
"CC1(C)CN2CCNCc3cccc1c32",
"Cc1ccc2c3c1CCN3CCNC2",
"CC1(C)CN2CCNCc3ccc(F)c1c32",
"CC1Cc2cccc3c2N1CCNC3"
] | [
"1d9ebe5f23e28094dd0972395c1f2ab8392031fec6920dfd8f0fd269856d59d1",
"b58bdbbd1c29c0d14f15718b656102e86ae7fc73da908f789443cfb3b6adc856",
"d470f5334e7aadbf3da6e69bfe3b68e5f6843a29649f99f223a5ce493caca69b",
"5ad2a5373b751cbbb1a77c3d549503a28646f793cb27785386f7c78bd2169082",
"1817c7e44c83349d52269440cd69f3e1c3b... | 1.612333 |
chembl:1983950 | CC1CN2CCNCc3ccc(Br)c1c32 | ae47f509cd35040a8854ad0412bd32033e0103479ac080a091cc6a18f24f66fe | [
"Clc1ccc2c3c1CCN3CCNC2",
"CC1CN2CCNCc3cc(Cl)cc1c32",
"Brc1ccc2c3c1CCCCN3CCNC2",
"CC(C)Cc1ccc2c3c1CCN3CCNC2",
"C[C@@H]1c2cccc3c2N(CCNC3)[C@H]1C",
"CC1NCCN2CC(C)(C)c3cccc1c32",
"[O-][S+]1CCN2CCNCc3ccc(Cl)c1c32"
] | [
"0b9f29157ecc1ebcf941e65e146590eabd8d2c237beaa38a8dd6872e7b5dd8d4",
"8c762b53b82374a6e69c5edcf53a875a6227b0b7e1245483b18b1bc640b6f24d",
"ade519a6f1139076f557c7fbf89aae82d7cc9e5257f7ca48caba25e62ce45b0d",
"477652bf917c62323b899a4048976d61ae7f3991c8f0eac8763880dee6aef899",
"007ef50b06dfb2f12904110d238971ad998... | 1.612333 |
chembl:1998109 | CC(Nc1ccc2c(c1)CCC2)c1nc(C2CC2)no1 | cf3121a0d0f5e0ef94bae109ad5951dd98cd8ecbec69c6b47c5c8a603a7053ca | [
"FC(F)(F)Sc1ccc(NCc2nnc(C3CC3)o2)cc1",
"CN(Cc1ccco1)CC(O)COCc1cccs1",
"CC(C)Nc1nc(N2CCCC2)nc2c1CN(C(C)C)CC2",
"O=C(NCc1ccc2c(c1)OCCCO2)c1cscn1",
"c1ccc2[nH]c(NCC3CCCO3)nc2c1",
"c1snnc1CNCC1COC2(CCCCC2)O1",
"CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(C)on2)cc1"
] | [
"ec4544956e18f2d4a0d2d34585159d06e3f2a97e526e12c56a252316b9f75932",
"606fbbdde46062d32c2bc30ed0a5470561f5d7bac72b1b8e14126117fb3aca37",
"783e511e360ffcbdc42531207c98a9831607a23a98bbc15a80f0dbdf0360265f",
"fe804437fc1f6046b38cc35828fa592a064890b425bb34998272c739402165ac",
"327bf6fcfb79ef37c413a7084871cf3e5b4... | 1.558 |
chembl:1998109 | CC(Nc1ccc2c(c1)CCC2)c1nc(C2CC2)no1 | cf3121a0d0f5e0ef94bae109ad5951dd98cd8ecbec69c6b47c5c8a603a7053ca | [
"CNC(=O)c1cccc(NCc2ccc(C#N)s2)n1",
"O=C(NCCOc1ncccc1Cl)c1cc(Cl)c[nH]1",
"OCC1(CC2CCCCO2)CCN(c2cnc3ccccc3n2)CC1",
"CC(CNC(=O)c1ccc(Cl)cn1)Cn1ccnc1",
"CCOc1ccc(C(=O)CCN(C)C)cc1",
"NCc1nc(-c2ccc(Cl)cc2)c[nH]1",
"NCc1cccc2cc[nH]c12"
] | [
"418b0d02b943deca4da03db16b0ef5b5e5dd8a3a55529b540dd1d2673ade9667",
"4480a6bcd6442dd73791611b8163aca0d4bb974702b434a486b669005b8f4394",
"17e978b76cc5406cb7266687f33b26c0ba83eb81279cd029ea5678fa9b277b23",
"4ee3da49cc0a5b5c765bf8c05a813757fbd570c859be3dbde50a45de7dbe81b5",
"2b3438df5fabc4e47b72c80b2b6a2d8ee0c... | 1.558 |
chembl:1998109 | CCn1nnc(NCc2ccccc2OCc2ccc(Cl)cc2)n1 | fb20766b0c5b64894c725a3414fadf61f70f03ed4993c812f556f9a07b4c81fb | [
"CNC(=O)c1cccc(NCc2ccc(C#N)s2)n1",
"O=C(NCCOc1ncccc1Cl)c1cc(Cl)c[nH]1",
"OCC1(CC2CCCCO2)CCN(c2cnc3ccccc3n2)CC1",
"CC(CNC(=O)c1ccc(Cl)cn1)Cn1ccnc1",
"CCOc1ccc(C(=O)CCN(C)C)cc1",
"NCc1nc(-c2ccc(Cl)cc2)c[nH]1",
"NCc1cccc2cc[nH]c12"
] | [
"418b0d02b943deca4da03db16b0ef5b5e5dd8a3a55529b540dd1d2673ade9667",
"4480a6bcd6442dd73791611b8163aca0d4bb974702b434a486b669005b8f4394",
"17e978b76cc5406cb7266687f33b26c0ba83eb81279cd029ea5678fa9b277b23",
"4ee3da49cc0a5b5c765bf8c05a813757fbd570c859be3dbde50a45de7dbe81b5",
"2b3438df5fabc4e47b72c80b2b6a2d8ee0c... | 1.550333 |
chembl:1998109 | CCn1nnc(NCc2ccccc2OCc2ccc(Cl)cc2)n1 | fb20766b0c5b64894c725a3414fadf61f70f03ed4993c812f556f9a07b4c81fb | [
"CCc1c(C)sc(NC(=O)CN2CCN(CC)CC2)c1C(=O)OC",
"Cc1cccc(N2CCCC(N)C2)n1",
"COC(=O)c1cnc(/C=C/c2ccc(C(=O)O)cc2)s1",
"CC(C)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O",
"OCCOCCN1CCC(=Cc2ccccc2)CC1",
"N#CCCCn1nnc(-c2ccccc2)n1",
"O=C(c1ccc(Br)o1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1"
] | [
"1780b7ca996ad08c57e7a7a37cff6c7e32d17164ccecfad1fbfbad4e72f2194e",
"48c75cb638b3395795654ae1ae4a1f64038649c1b165e93a2eee6e9f94f686ca",
"7c993f64ef1ce5225b270382a0d62c79523c29e72c348c4c936f8955e01779cd",
"daf4c44981f67fedb7219991f157cb2c28f59c89558b83a8680fd98365194e67",
"d0d11189d5160b70a9a6d9eeae2d81fce4b... | 1.550333 |
chembl:1998109 | CCOCC(=O)NC(C)Cc1ccccc1Br | 158bad65fcc74af69483c82006efa0cb09401d70f3af9234fd79dd598bc07478 | [
"CCc1c(C)sc(NC(=O)CN2CCN(CC)CC2)c1C(=O)OC",
"Cc1cccc(N2CCCC(N)C2)n1",
"COC(=O)c1cnc(/C=C/c2ccc(C(=O)O)cc2)s1",
"CC(C)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O",
"OCCOCCN1CCC(=Cc2ccccc2)CC1",
"N#CCCCn1nnc(-c2ccccc2)n1",
"O=C(c1ccc(Br)o1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1"
] | [
"1780b7ca996ad08c57e7a7a37cff6c7e32d17164ccecfad1fbfbad4e72f2194e",
"48c75cb638b3395795654ae1ae4a1f64038649c1b165e93a2eee6e9f94f686ca",
"7c993f64ef1ce5225b270382a0d62c79523c29e72c348c4c936f8955e01779cd",
"daf4c44981f67fedb7219991f157cb2c28f59c89558b83a8680fd98365194e67",
"d0d11189d5160b70a9a6d9eeae2d81fce4b... | 1.537667 |
chembl:1998109 | CCOCC(=O)NC(C)Cc1ccccc1Br | 158bad65fcc74af69483c82006efa0cb09401d70f3af9234fd79dd598bc07478 | [
"Cc1ccc(CNC(=O)c2ccc(F)cc2)o1",
"O=C(CSc1ncccc1Br)N1CCCC1",
"c1ccc(Oc2ccc(OC34CCCN(CC3)C4)cc2)cc1",
"O=C(NCCCOC(F)F)NCc1ccc(Br)o1",
"N#CC1(C(=O)N2CCc3sccc3C2)CCCC1",
"Cc1ccc(-c2noc(CN3CC(n4cc(C)cn4)C3)n2)cc1",
"COc1ccc(C(=O)NC(C)Cn2cccn2)c(O)c1"
] | [
"f9e539f79d771ad52711ecbedaa9992292a35213ed493cdb0c0eee0602519c17",
"e86069199d33862c4927dbc68ed151a8371b46b60e695181691d9715675edea5",
"9e1ed59051f478cdad5ce2267783c28f88bbdb0b19a8edbe6a2f9fffdb291245",
"57a3dd6d86761c422aec2a4dbd75d6378799e4383983a942ca07aad687a74f68",
"9824dc60588475164aa7c45518d0405e912... | 1.537667 |
chembl:1998109 | Cc1nc(CN2CCC(CNC(=O)NCCC3CCC3)CC2)oc1C | 83d0e083264a5b5b1ae45a537a34355e08f847a289fea33bd2ef09c42b196cd6 | [
"Cc1ccc(CNC(=O)c2ccc(F)cc2)o1",
"O=C(CSc1ncccc1Br)N1CCCC1",
"c1ccc(Oc2ccc(OC34CCCN(CC3)C4)cc2)cc1",
"O=C(NCCCOC(F)F)NCc1ccc(Br)o1",
"N#CC1(C(=O)N2CCc3sccc3C2)CCCC1",
"Cc1ccc(-c2noc(CN3CC(n4cc(C)cn4)C3)n2)cc1",
"COc1ccc(C(=O)NC(C)Cn2cccn2)c(O)c1"
] | [
"f9e539f79d771ad52711ecbedaa9992292a35213ed493cdb0c0eee0602519c17",
"e86069199d33862c4927dbc68ed151a8371b46b60e695181691d9715675edea5",
"9e1ed59051f478cdad5ce2267783c28f88bbdb0b19a8edbe6a2f9fffdb291245",
"57a3dd6d86761c422aec2a4dbd75d6378799e4383983a942ca07aad687a74f68",
"9824dc60588475164aa7c45518d0405e912... | 1.536667 |
chembl:1998109 | Cc1nc(CN2CCC(CNC(=O)NCCC3CCC3)CC2)oc1C | 83d0e083264a5b5b1ae45a537a34355e08f847a289fea33bd2ef09c42b196cd6 | [
"O=C(Nc1ccccn1)c1csc(NC2CCCC2)n1",
"CC(C)NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1",
"CCOc1ncc(C(=O)NCC(C)(O)C(C)C)cc1Cl",
"CC(NC(=O)CSc1nc(=O)[nH]n1C)c1cccs1",
"O=C(CN(C1=NCCCCC1)c1ccc(Cl)cc1)c1ccccc1",
"O=C(c1cccc(-n2cccn2)n1)N1CCCC1",
"COc1ccccc1-c1ncc(CN2C[C@@H](N(C)C)[C@H](C(C)C)C2)s1"
] | [
"77b2b3d71e0b417f88af1771c9d71e9ce2cadf7168cac4f3331f8d516c6c8a30",
"3e5a49ce1dffdc4e4e3a89f6237376de974498685a0f55a33254ea8768136e0b",
"ea80bd71301e4995d36678c0a1ea0b8e994ef596a1d27ea3bd4ab06f97caae5a",
"ce4d6ed5f6f3548524b0cdc7d2f186469210d40e07c45ae48e044a7120a08349",
"61cfb1d01c7871781b89d038c20d99f935b... | 1.536667 |
chembl:1998109 | O=C(CCC1CCCC1)N1CCC(c2cc3ncccc3c(=O)[nH]2)CC1 | 1ab065d2402f39e8988f38e1c91000d1c9e51bd2d2e4d29d8ee32a533bc116ae | [
"O=C(Nc1ccccn1)c1csc(NC2CCCC2)n1",
"CC(C)NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1",
"CCOc1ncc(C(=O)NCC(C)(O)C(C)C)cc1Cl",
"CC(NC(=O)CSc1nc(=O)[nH]n1C)c1cccs1",
"O=C(CN(C1=NCCCCC1)c1ccc(Cl)cc1)c1ccccc1",
"O=C(c1cccc(-n2cccn2)n1)N1CCCC1",
"COc1ccccc1-c1ncc(CN2C[C@@H](N(C)C)[C@H](C(C)C)C2)s1"
] | [
"77b2b3d71e0b417f88af1771c9d71e9ce2cadf7168cac4f3331f8d516c6c8a30",
"3e5a49ce1dffdc4e4e3a89f6237376de974498685a0f55a33254ea8768136e0b",
"ea80bd71301e4995d36678c0a1ea0b8e994ef596a1d27ea3bd4ab06f97caae5a",
"ce4d6ed5f6f3548524b0cdc7d2f186469210d40e07c45ae48e044a7120a08349",
"61cfb1d01c7871781b89d038c20d99f935b... | 1.535667 |
chembl:1998109 | O=C(CCC1CCCC1)N1CCC(c2cc3ncccc3c(=O)[nH]2)CC1 | 1ab065d2402f39e8988f38e1c91000d1c9e51bd2d2e4d29d8ee32a533bc116ae | [
"CCCc1nnc(N2CCC3(CC2)OCC(C)O3)s1",
"CN(Cc1ccco1)C(=O)CN1CCc2sccc2C1",
"COCCN1CCC(CNC(=O)N2CCC(C)CC2)C1",
"N#CCOC(=O)c1ccc2c(c1)OCCCO2",
"CN(C)C(=O)c1csc2c1CCCC2",
"COc1ccc(F)c(CN2CCCC3(CCN(C4CCOCC4)C3)C2)c1",
"CN(CC(C)(CO)CO)c1ncc(Cl)cc1Cl"
] | [
"242cf160270cdb5718c520af9dda703b621a0e765bbf2ec159f5cf09ca6c150d",
"5113e1d5f2fe85931e53c263d27962679c22ae1236c8e2c677c7016120db6012",
"1a2937492aad5c5c68d0b103d1a16c28d250fd15b1723b52a80cf742162a1b6b",
"65060e95d8225955825f8148650c38e5cb9acd626418c0b7521c8aca337bd2f7",
"9f601c692d8c0d48d83e0e29b1af0e7f5fb... | 1.535667 |
chembl:1998109 | CC(Nc1ccc(Br)cc1)c1nc(C2CC2)no1 | a1981e6c905e4b7365ed3cd52318bb9000e3c67cfcb9b5018a340b602e265264 | [
"CCCc1nnc(N2CCC3(CC2)OCC(C)O3)s1",
"CN(Cc1ccco1)C(=O)CN1CCc2sccc2C1",
"COCCN1CCC(CNC(=O)N2CCC(C)CC2)C1",
"N#CCOC(=O)c1ccc2c(c1)OCCCO2",
"CN(C)C(=O)c1csc2c1CCCC2",
"COc1ccc(F)c(CN2CCCC3(CCN(C4CCOCC4)C3)C2)c1",
"CN(CC(C)(CO)CO)c1ncc(Cl)cc1Cl"
] | [
"242cf160270cdb5718c520af9dda703b621a0e765bbf2ec159f5cf09ca6c150d",
"5113e1d5f2fe85931e53c263d27962679c22ae1236c8e2c677c7016120db6012",
"1a2937492aad5c5c68d0b103d1a16c28d250fd15b1723b52a80cf742162a1b6b",
"65060e95d8225955825f8148650c38e5cb9acd626418c0b7521c8aca337bd2f7",
"9f601c692d8c0d48d83e0e29b1af0e7f5fb... | 1.533333 |
chembl:1998109 | CC(Nc1ccc(Br)cc1)c1nc(C2CC2)no1 | a1981e6c905e4b7365ed3cd52318bb9000e3c67cfcb9b5018a340b602e265264 | [
"CN1CCc2nc(NC(=O)CC(C)(C)C)sc2C1",
"O=C(NCc1cccc(Cl)c1)c1cnns1",
"c1ccc(-c2cc(CN3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)on2)cc1",
"CCC1CN(C(=O)c2csc3nc(-c4ccc(Cl)cc4)cn23)CCN1",
"NCC1CN(c2nc3cc(Cl)ccc3o2)CCO1",
"CC(O)CNCCNCc1ccc(-c2ccccc2)o1",
"COC(=O)c1ccc(CSc2n[nH]c(C)n2)o1"
] | [
"4a5047b9889a1d3ff07220b495c6d9fb7c64665af7dc5c63fcd91a4d73d55522",
"fbfc34c3a8b423488c297f741cc4590434a738d5b38ee5342b30d9f78c359532",
"da3910b4b088bebb60046e5586ea9547db1f4a63aff8b17a46272bd4b036a412",
"cbc53b262d23c3bf0ae1db0641fb80ce22f1408f27754b00bb9abde9aa244bd0",
"cf299de14f57c36863f18e872f08f8f94b7... | 1.533333 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)NC1CCCCC1 | 4dd176703b1af9c2343e852388e949ac7f6eb6ee49f673181834c1b3f45fbc07 | [
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1",
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO"
] | [
"672dbb6f18d44d7e261c9c87436034f0394bfa123feea2e72373e644144701cd",
"13e180d46882733320869be6bd1d297f0388ca237eeb3ac9baabd532e81be9bd",
"f0db023268edccdf21552975fafce5212d22d3f42327af08373876e1d73914cb",
"c1d6fd9d44dcd16138b1b55e8004caf3086cdd5d5e27fa04572cf4c3c6721744",
"68a8e0f79e1ac42cbaa5103f802a5d54c6c... | 1.626 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)NC1CCCCC1 | 4dd176703b1af9c2343e852388e949ac7f6eb6ee49f673181834c1b3f45fbc07 | [
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1"
] | [
"71f1eafca7890aa179457d718c13db0dac3d98bf0f55ebd8ae0af2a9e2fb2ca2",
"ee0e492b87d57520e578bfac5bd6649bac76e4cc7e417f8e72ee6ed15f878118",
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f6646b039459ce143b49e8b721e51f",
"e3d4da65e7393771f7be9b886adcbeea8ee... | 1.626 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)NC1CCCC1 | 8f92b1700448c3c651cef19ba430521af675759017ddf548f258589e90185b81 | [
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1"
] | [
"71f1eafca7890aa179457d718c13db0dac3d98bf0f55ebd8ae0af2a9e2fb2ca2",
"ee0e492b87d57520e578bfac5bd6649bac76e4cc7e417f8e72ee6ed15f878118",
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f6646b039459ce143b49e8b721e51f",
"e3d4da65e7393771f7be9b886adcbeea8ee... | 1.625 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)NC1CCCC1 | 8f92b1700448c3c651cef19ba430521af675759017ddf548f258589e90185b81 | [
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1",
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1",
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1"
] | [
"e8bb60e320e8c21cde8e06ab697a5b304cb42140d5f48d12308fb1a3993cc494",
"ec7295a438b7fc2ab08b63fc6aaedf6498d2c78efedf47894611e58a0b3e2979",
"9ff287a3a345250536daf61ca8a169cfdfe1db063118568b2315943018cf7371",
"89f3e73cb53a282383dc9ae5f3fb6698fc661b509f0837906f6408257e255e1b",
"79dc33c0ada6b466a0589130085f4fac508... | 1.625 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1cccc2ccccc12 | 78dec6e6c0cb557d9ccd5db1cbf90317c46c0a6b0aea0042f82c63e90f73695e | [
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1",
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1",
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1"
] | [
"e8bb60e320e8c21cde8e06ab697a5b304cb42140d5f48d12308fb1a3993cc494",
"ec7295a438b7fc2ab08b63fc6aaedf6498d2c78efedf47894611e58a0b3e2979",
"9ff287a3a345250536daf61ca8a169cfdfe1db063118568b2315943018cf7371",
"89f3e73cb53a282383dc9ae5f3fb6698fc661b509f0837906f6408257e255e1b",
"79dc33c0ada6b466a0589130085f4fac508... | 1.624 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1cccc2ccccc12 | 78dec6e6c0cb557d9ccd5db1cbf90317c46c0a6b0aea0042f82c63e90f73695e | [
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1",
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO"
] | [
"f0db023268edccdf21552975fafce5212d22d3f42327af08373876e1d73914cb",
"c1d6fd9d44dcd16138b1b55e8004caf3086cdd5d5e27fa04572cf4c3c6721744",
"68a8e0f79e1ac42cbaa5103f802a5d54c6c296ea9852c929c475a1f4d3513414",
"e59d245d298918958423215d1a2ba46692f57f963d10afd6e5d0aba56327453f",
"65f59f7670ce47264e4794d6f9abf93292d... | 1.624 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1nccs1 | 782b468f7d18f04a9c09e19792b8ce5c9eb6746d4cb7654bcc48de06f45b5c8e | [
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1",
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO"
] | [
"f0db023268edccdf21552975fafce5212d22d3f42327af08373876e1d73914cb",
"c1d6fd9d44dcd16138b1b55e8004caf3086cdd5d5e27fa04572cf4c3c6721744",
"68a8e0f79e1ac42cbaa5103f802a5d54c6c296ea9852c929c475a1f4d3513414",
"e59d245d298918958423215d1a2ba46692f57f963d10afd6e5d0aba56327453f",
"65f59f7670ce47264e4794d6f9abf93292d... | 1.621667 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1nccs1 | 782b468f7d18f04a9c09e19792b8ce5c9eb6746d4cb7654bcc48de06f45b5c8e | [
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1"
] | [
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f6646b039459ce143b49e8b721e51f",
"e3d4da65e7393771f7be9b886adcbeea8ee4d01a2346625c0f340ee5581a9dde",
"361b9cb430fe465cdd566e01bd035d54b41c20835d3aa92a039b44766aa77699",
"d26ae96074366493e1e8e39e580ba087188... | 1.621667 |
chembl:2023308 | Cn1ccc2c(NC(=O)CCN3CCCc4ccccc43)cccc21 | 7b4289376c9066befd02d3c8d6289be88cfca6a230c945ebe302dfa58621d61a | [
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1"
] | [
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f6646b039459ce143b49e8b721e51f",
"e3d4da65e7393771f7be9b886adcbeea8ee4d01a2346625c0f340ee5581a9dde",
"361b9cb430fe465cdd566e01bd035d54b41c20835d3aa92a039b44766aa77699",
"d26ae96074366493e1e8e39e580ba087188... | 1.620667 |
chembl:2023308 | Cn1ccc2c(NC(=O)CCN3CCCc4ccccc43)cccc21 | 7b4289376c9066befd02d3c8d6289be88cfca6a230c945ebe302dfa58621d61a | [
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1",
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1"
] | [
"9ff287a3a345250536daf61ca8a169cfdfe1db063118568b2315943018cf7371",
"89f3e73cb53a282383dc9ae5f3fb6698fc661b509f0837906f6408257e255e1b",
"79dc33c0ada6b466a0589130085f4fac508a768c0b0c8cfc7193f17afaede5c4",
"672dbb6f18d44d7e261c9c87436034f0394bfa123feea2e72373e644144701cd",
"13e180d46882733320869be6bd1d297f038... | 1.620667 |
chembl:2023308 | O=C(CN1CCCc2ccccc21)N1CCCCC1 | 98307de7cbe45ef31f510e3732e174be15a123670be8302bcdddbfe669a3b254 | [
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1",
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1"
] | [
"9ff287a3a345250536daf61ca8a169cfdfe1db063118568b2315943018cf7371",
"89f3e73cb53a282383dc9ae5f3fb6698fc661b509f0837906f6408257e255e1b",
"79dc33c0ada6b466a0589130085f4fac508a768c0b0c8cfc7193f17afaede5c4",
"672dbb6f18d44d7e261c9c87436034f0394bfa123feea2e72373e644144701cd",
"13e180d46882733320869be6bd1d297f038... | 1.620333 |
chembl:2023308 | O=C(CN1CCCc2ccccc21)N1CCCCC1 | 98307de7cbe45ef31f510e3732e174be15a123670be8302bcdddbfe669a3b254 | [
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1"
] | [
"68a8e0f79e1ac42cbaa5103f802a5d54c6c296ea9852c929c475a1f4d3513414",
"e59d245d298918958423215d1a2ba46692f57f963d10afd6e5d0aba56327453f",
"65f59f7670ce47264e4794d6f9abf93292d7ce36f9921753e81dbd908e9ff5f4",
"71f1eafca7890aa179457d718c13db0dac3d98bf0f55ebd8ae0af2a9e2fb2ca2",
"ee0e492b87d57520e578bfac5bd6649bac7... | 1.620333 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1cccc2cccnc12 | 11ea1298339fe6a647ce0b58e2a2f972272729457e8d33f20c8f3f4d3ac96c40 | [
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1"
] | [
"68a8e0f79e1ac42cbaa5103f802a5d54c6c296ea9852c929c475a1f4d3513414",
"e59d245d298918958423215d1a2ba46692f57f963d10afd6e5d0aba56327453f",
"65f59f7670ce47264e4794d6f9abf93292d7ce36f9921753e81dbd908e9ff5f4",
"71f1eafca7890aa179457d718c13db0dac3d98bf0f55ebd8ae0af2a9e2fb2ca2",
"ee0e492b87d57520e578bfac5bd6649bac7... | 1.619 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1cccc2cccnc12 | 11ea1298339fe6a647ce0b58e2a2f972272729457e8d33f20c8f3f4d3ac96c40 | [
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1",
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1"
] | [
"e3d4da65e7393771f7be9b886adcbeea8ee4d01a2346625c0f340ee5581a9dde",
"361b9cb430fe465cdd566e01bd035d54b41c20835d3aa92a039b44766aa77699",
"d26ae96074366493e1e8e39e580ba0871886bec1c3f159eadd7c941f19339772",
"e8bb60e320e8c21cde8e06ab697a5b304cb42140d5f48d12308fb1a3993cc494",
"ec7295a438b7fc2ab08b63fc6aaedf6498d... | 1.619 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1ccccc1 | cd18731e14174d059a0fa75a74497e6f4c5ae154062831137bbfe634b2e2236e | [
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1",
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1"
] | [
"e3d4da65e7393771f7be9b886adcbeea8ee4d01a2346625c0f340ee5581a9dde",
"361b9cb430fe465cdd566e01bd035d54b41c20835d3aa92a039b44766aa77699",
"d26ae96074366493e1e8e39e580ba0871886bec1c3f159eadd7c941f19339772",
"e8bb60e320e8c21cde8e06ab697a5b304cb42140d5f48d12308fb1a3993cc494",
"ec7295a438b7fc2ab08b63fc6aaedf6498d... | 1.617333 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)Nc1ccccc1 | cd18731e14174d059a0fa75a74497e6f4c5ae154062831137bbfe634b2e2236e | [
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1",
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1"
] | [
"79dc33c0ada6b466a0589130085f4fac508a768c0b0c8cfc7193f17afaede5c4",
"672dbb6f18d44d7e261c9c87436034f0394bfa123feea2e72373e644144701cd",
"13e180d46882733320869be6bd1d297f0388ca237eeb3ac9baabd532e81be9bd",
"f0db023268edccdf21552975fafce5212d22d3f42327af08373876e1d73914cb",
"c1d6fd9d44dcd16138b1b55e8004caf3086... | 1.617333 |
chembl:2023308 | CC1CCN(C(=O)CCN2CCCc3ccccc32)CC1 | 6f1799aec3963e69a482abf7f3dd8619679a628edcdd1ab5cbe8c7888e355f06 | [
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1",
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1"
] | [
"79dc33c0ada6b466a0589130085f4fac508a768c0b0c8cfc7193f17afaede5c4",
"672dbb6f18d44d7e261c9c87436034f0394bfa123feea2e72373e644144701cd",
"13e180d46882733320869be6bd1d297f0388ca237eeb3ac9baabd532e81be9bd",
"f0db023268edccdf21552975fafce5212d22d3f42327af08373876e1d73914cb",
"c1d6fd9d44dcd16138b1b55e8004caf3086... | 1.616667 |
chembl:2023308 | CC1CCN(C(=O)CCN2CCCc3ccccc32)CC1 | 6f1799aec3963e69a482abf7f3dd8619679a628edcdd1ab5cbe8c7888e355f06 | [
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1"
] | [
"65f59f7670ce47264e4794d6f9abf93292d7ce36f9921753e81dbd908e9ff5f4",
"71f1eafca7890aa179457d718c13db0dac3d98bf0f55ebd8ae0af2a9e2fb2ca2",
"ee0e492b87d57520e578bfac5bd6649bac76e4cc7e417f8e72ee6ed15f878118",
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f... | 1.616667 |
chembl:2023308 | O=C(CN1CCCc2ccccc21)N1CCCC1 | aa7bd03dec78f14f5c5061989aadcea1921e70c2e086a7b39fe1cc21c3a3116d | [
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO",
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1"
] | [
"65f59f7670ce47264e4794d6f9abf93292d7ce36f9921753e81dbd908e9ff5f4",
"71f1eafca7890aa179457d718c13db0dac3d98bf0f55ebd8ae0af2a9e2fb2ca2",
"ee0e492b87d57520e578bfac5bd6649bac76e4cc7e417f8e72ee6ed15f878118",
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f... | 1.615333 |
chembl:2023308 | O=C(CN1CCCc2ccccc21)N1CCCC1 | aa7bd03dec78f14f5c5061989aadcea1921e70c2e086a7b39fe1cc21c3a3116d | [
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1",
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1",
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1"
] | [
"d26ae96074366493e1e8e39e580ba0871886bec1c3f159eadd7c941f19339772",
"e8bb60e320e8c21cde8e06ab697a5b304cb42140d5f48d12308fb1a3993cc494",
"ec7295a438b7fc2ab08b63fc6aaedf6498d2c78efedf47894611e58a0b3e2979",
"9ff287a3a345250536daf61ca8a169cfdfe1db063118568b2315943018cf7371",
"89f3e73cb53a282383dc9ae5f3fb6698fc6... | 1.615333 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)N1CCCC(CO)C1 | 2df98ca1fff1934ad2b645a7a780d5f5158db794bb556ecc4064a97d355895e8 | [
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F",
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1",
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1",
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1"
] | [
"d26ae96074366493e1e8e39e580ba0871886bec1c3f159eadd7c941f19339772",
"e8bb60e320e8c21cde8e06ab697a5b304cb42140d5f48d12308fb1a3993cc494",
"ec7295a438b7fc2ab08b63fc6aaedf6498d2c78efedf47894611e58a0b3e2979",
"9ff287a3a345250536daf61ca8a169cfdfe1db063118568b2315943018cf7371",
"89f3e73cb53a282383dc9ae5f3fb6698fc6... | 1.612333 |
chembl:2023308 | O=C(CCN1CCCc2ccccc21)N1CCCC(CO)C1 | 2df98ca1fff1934ad2b645a7a780d5f5158db794bb556ecc4064a97d355895e8 | [
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1",
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO"
] | [
"13e180d46882733320869be6bd1d297f0388ca237eeb3ac9baabd532e81be9bd",
"f0db023268edccdf21552975fafce5212d22d3f42327af08373876e1d73914cb",
"c1d6fd9d44dcd16138b1b55e8004caf3086cdd5d5e27fa04572cf4c3c6721744",
"68a8e0f79e1ac42cbaa5103f802a5d54c6c296ea9852c929c475a1f4d3513414",
"e59d245d298918958423215d1a2ba46692f... | 1.612333 |
chembl:2023308 | O=C(O)C1CCCN1C(=O)CCN1CCCc2ccccc21 | d02812f3f186d6956d9b6ecd4c8e020952d8a052859ebaea6880f67374437bc8 | [
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21",
"CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1",
"CC1CCCC(C)N1C(=O)CCN1CCCc2ccccc21",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1CO"
] | [
"13e180d46882733320869be6bd1d297f0388ca237eeb3ac9baabd532e81be9bd",
"f0db023268edccdf21552975fafce5212d22d3f42327af08373876e1d73914cb",
"c1d6fd9d44dcd16138b1b55e8004caf3086cdd5d5e27fa04572cf4c3c6721744",
"68a8e0f79e1ac42cbaa5103f802a5d54c6c296ea9852c929c475a1f4d3513414",
"e59d245d298918958423215d1a2ba46692f... | 1.612 |
chembl:2023308 | O=C(O)C1CCCN1C(=O)CCN1CCCc2ccccc21 | d02812f3f186d6956d9b6ecd4c8e020952d8a052859ebaea6880f67374437bc8 | [
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F"
] | [
"ee0e492b87d57520e578bfac5bd6649bac76e4cc7e417f8e72ee6ed15f878118",
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f6646b039459ce143b49e8b721e51f",
"e3d4da65e7393771f7be9b886adcbeea8ee4d01a2346625c0f340ee5581a9dde",
"361b9cb430fe465cdd566e01bd035d54b41... | 1.612 |
chembl:2023308 | Cn1ccc(NC(=O)CCN2CCCc3ccccc32)n1 | 62c0e0c64703e8cdae8b717c225e7564e5d6b948817d98a979889a290c5afefb | [
"O=C(CCN1CCCc2ccccc21)N1CCCC1CO",
"O=C(CCN1CCCc2ccccc21)N1CCC1",
"COC1CN(C(=O)CCN2CCCc3ccccc32)C1",
"O=C(CCN1CCCc2ccccc21)N1CCCC(O)C1",
"O=C(CCN1CCCc2ccccc21)N1CCC(O)CC1",
"O=C(CN1CCCc2cnccc21)N1CCCC1",
"O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F"
] | [
"ee0e492b87d57520e578bfac5bd6649bac76e4cc7e417f8e72ee6ed15f878118",
"1d885b1aaf7852380b2c7b1c4fa64a2a1be5f2ae0e3c34854932c4c7fcf44a39",
"5b069d9f13588cfebca220e4f7b4fae1c3f6646b039459ce143b49e8b721e51f",
"e3d4da65e7393771f7be9b886adcbeea8ee4d01a2346625c0f340ee5581a9dde",
"361b9cb430fe465cdd566e01bd035d54b41... | 1.608667 |
chembl:2023308 | Cn1ccc(NC(=O)CCN2CCCc3ccccc32)n1 | 62c0e0c64703e8cdae8b717c225e7564e5d6b948817d98a979889a290c5afefb | [
"CC1Cc2ccccc2N1CC(=O)N1CCCCC1",
"O=C(CN1CCCc2cnccc21)N1CCCCC1",
"CC1Cc2ccccc2N1CC(=O)N1CCCC1",
"O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1",
"O=C(CN1CCc2ccc(F)cc21)N1CCCC1",
"Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1",
"CC1CCCCN1CC(=O)n1c2ccccc2c2ccccc21"
] | [
"ec7295a438b7fc2ab08b63fc6aaedf6498d2c78efedf47894611e58a0b3e2979",
"9ff287a3a345250536daf61ca8a169cfdfe1db063118568b2315943018cf7371",
"89f3e73cb53a282383dc9ae5f3fb6698fc661b509f0837906f6408257e255e1b",
"79dc33c0ada6b466a0589130085f4fac508a768c0b0c8cfc7193f17afaede5c4",
"672dbb6f18d44d7e261c9c87436034f0394... | 1.608667 |
chembl:2035398 | CCNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | c0fec5266f582f3af92ad4813183513052216aee53b2a6147430a0b703ded827 | [
"CCCNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12",
"CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12",
"NC(=O)CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O... | [
"1db5553f3ed9041ccdf47269f132882873fdc464794fab8f231f9243392a5956",
"83494c96c36b357c5cfcc73367c1fa363f4ad8467dc5b216f51ddb205138eaff",
"a386fc95c188a6963b761d5be1868a05dd795af822966ebc7be98b8ca58c655f",
"d14aea92d07c807be6e52f2b27c50518edf9b9ee3c41ab025c06adef81bee224",
"ce146c22384192348930e1124780acb5587... | 1.640333 |
chembl:2035398 | CCNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | c0fec5266f582f3af92ad4813183513052216aee53b2a6147430a0b703ded827 | [
"CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CC(NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)O)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1... | [
"a7428577c2461afb92041468f5ec987e4b289fb033e0c86cd7f24b6449d023a2",
"df517a454018c0b4681aa696754907611d1d679460fd5338b937df77b0305825",
"458dd73f86d1a56d9d860abc85fe25c011f94ce92595bc0e5386a677f48a3754",
"36b27bf52c6d3c71f6dca9617a220fa4f77f1681736b7de8f94bd610e447ac8c",
"51b79b8dc963688dc908f7d2c7d0fddff36... | 1.640333 |
chembl:2035398 | CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 799d5a64309f043d57e0fea614a81cf6cd9720b791ab716e444c33ac87df2800 | [
"CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CC(NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)O)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1... | [
"a7428577c2461afb92041468f5ec987e4b289fb033e0c86cd7f24b6449d023a2",
"df517a454018c0b4681aa696754907611d1d679460fd5338b937df77b0305825",
"458dd73f86d1a56d9d860abc85fe25c011f94ce92595bc0e5386a677f48a3754",
"36b27bf52c6d3c71f6dca9617a220fa4f77f1681736b7de8f94bd610e447ac8c",
"51b79b8dc963688dc908f7d2c7d0fddff36... | 1.638 |
chembl:2035398 | CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 799d5a64309f043d57e0fea614a81cf6cd9720b791ab716e444c33ac87df2800 | [
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
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"Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12",
"CC(=O... | [
"cc2c9c0c6a09175f0baf40c3a95736db3e138255707d4c4dbbf2b79a7b9cafbc",
"af13193b188a26b46d5dea2a10bad08a4b01a0a61803732f8dce906cb142ea22",
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chembl:2035398 | Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NC2CC2)[C@@H](O)[C@H]1O | 40bf07f0044b1fe0733b1182372f985063636afc281add35d5374bc9365cd020 | [
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CCCNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12",
"CC(=O... | [
"cc2c9c0c6a09175f0baf40c3a95736db3e138255707d4c4dbbf2b79a7b9cafbc",
"af13193b188a26b46d5dea2a10bad08a4b01a0a61803732f8dce906cb142ea22",
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"83494c96c36b357c5cfcc73367c1fa363f4... | 1.629 |
chembl:2035398 | Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NC2CC2)[C@@H](O)[C@H]1O | 40bf07f0044b1fe0733b1182372f985063636afc281add35d5374bc9365cd020 | [
"NC(=O)CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NCCF)[C@@H](O)[C@H]1O",
"NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C... | [
"ce146c22384192348930e1124780acb55871314794f3b0a1bbe9abc895d62930",
"43ce4a3cf4b4a4fe0bb78c493bc566a118a7af99c0252aa07062695724e582e6",
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"a7428577c2461afb92041468f5ec987e4b289fb033e0c86cd7f24b6449d023a2",
"df517a454018c0b4681aa696754907611d1... | 1.629 |
chembl:2035398 | CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O | 32ebc5cc29fe97353cbeadfe73d809a0a7a267aafa5c51c41e2a5aa57551fb21 | [
"NC(=O)CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NCCF)[C@@H](O)[C@H]1O",
"NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C... | [
"ce146c22384192348930e1124780acb55871314794f3b0a1bbe9abc895d62930",
"43ce4a3cf4b4a4fe0bb78c493bc566a118a7af99c0252aa07062695724e582e6",
"4f9a1e9cfb3128a5f8d61873fbacb7712ebf1b8c40f2d2c2a1bf8113618e6f32",
"a7428577c2461afb92041468f5ec987e4b289fb033e0c86cd7f24b6449d023a2",
"df517a454018c0b4681aa696754907611d1... | 1.619333 |
chembl:2035398 | CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O | 32ebc5cc29fe97353cbeadfe73d809a0a7a267aafa5c51c41e2a5aa57551fb21 | [
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)O)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](... | [
"51b79b8dc963688dc908f7d2c7d0fddff36683512c25e9dfbbcccedd1b2164cf",
"49815f2c8aab22b388ad4151af4f477a0f4af62c753f697019d665b11ff9ce06",
"f68a53db1ecc9bd782bba7d673eb728e4bce768f70012530593bc3ff1e510027",
"cc2c9c0c6a09175f0baf40c3a95736db3e138255707d4c4dbbf2b79a7b9cafbc",
"af13193b188a26b46d5dea2a10bad08a4b0... | 1.619333 |
chembl:2035398 | CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O | d2922caff01bfb9faaff48bef27848b5b20ccefce67e3444da49c4b37dc8de72 | [
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)O)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](... | [
"51b79b8dc963688dc908f7d2c7d0fddff36683512c25e9dfbbcccedd1b2164cf",
"49815f2c8aab22b388ad4151af4f477a0f4af62c753f697019d665b11ff9ce06",
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"cc2c9c0c6a09175f0baf40c3a95736db3e138255707d4c4dbbf2b79a7b9cafbc",
"af13193b188a26b46d5dea2a10bad08a4b0... | 1.616 |
chembl:2035398 | CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O | d2922caff01bfb9faaff48bef27848b5b20ccefce67e3444da49c4b37dc8de72 | [
"Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12",
"CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12",
"NC(=O)CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NCCF)[C@@H](O)[C@H]1O",... | [
"83494c96c36b357c5cfcc73367c1fa363f4ad8467dc5b216f51ddb205138eaff",
"a386fc95c188a6963b761d5be1868a05dd795af822966ebc7be98b8ca58c655f",
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"ce146c22384192348930e1124780acb55871314794f3b0a1bbe9abc895d62930",
"43ce4a3cf4b4a4fe0bb78c493bc566a118a... | 1.616 |
chembl:2035398 | Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC3CC3(F)F)C[C@H]12 | 99c08f9d7fb087710d0441fd467a0888345ec282f6711ee25381f13970139e0a | [
"Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12",
"CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12",
"NC(=O)CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NCCF)[C@@H](O)[C@H]1O",... | [
"83494c96c36b357c5cfcc73367c1fa363f4ad8467dc5b216f51ddb205138eaff",
"a386fc95c188a6963b761d5be1868a05dd795af822966ebc7be98b8ca58c655f",
"d14aea92d07c807be6e52f2b27c50518edf9b9ee3c41ab025c06adef81bee224",
"ce146c22384192348930e1124780acb55871314794f3b0a1bbe9abc895d62930",
"43ce4a3cf4b4a4fe0bb78c493bc566a118a... | 1.616 |
chembl:2035398 | Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC3CC3(F)F)C[C@H]12 | 99c08f9d7fb087710d0441fd467a0888345ec282f6711ee25381f13970139e0a | [
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CC(NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)O)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"NNc1ncnc2c1ncn2[C@@H]1O[C@... | [
"df517a454018c0b4681aa696754907611d1d679460fd5338b937df77b0305825",
"458dd73f86d1a56d9d860abc85fe25c011f94ce92595bc0e5386a677f48a3754",
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"49815f2c8aab22b388ad4151af4f477a0f4... | 1.616 |
chembl:2035398 | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O | b3395016058486839ba77001d12a76cc958538b86681c8a38c07e693ac11173e | [
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CC(NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)O)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"NNc1ncnc2c1ncn2[C@@H]1O[C@... | [
"df517a454018c0b4681aa696754907611d1d679460fd5338b937df77b0305825",
"458dd73f86d1a56d9d860abc85fe25c011f94ce92595bc0e5386a677f48a3754",
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"49815f2c8aab22b388ad4151af4f477a0f4... | 1.614 |
chembl:2035398 | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O | b3395016058486839ba77001d12a76cc958538b86681c8a38c07e693ac11173e | [
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CCCNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12",
"CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
... | [
"af13193b188a26b46d5dea2a10bad08a4b01a0a61803732f8dce906cb142ea22",
"7c037d136052e0c19d037c31611526918c95ae56815dd3dc5389a442255d760e",
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"a386fc95c188a6963b761d5be1868a05dd7... | 1.614 |
chembl:2035398 | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O | 0dfe5cc6f3bce043dec084da703f4265690bdb1448b9eb494a60ee957f95c3aa | [
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CCCNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12",
"CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
... | [
"af13193b188a26b46d5dea2a10bad08a4b01a0a61803732f8dce906cb142ea22",
"7c037d136052e0c19d037c31611526918c95ae56815dd3dc5389a442255d760e",
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"83494c96c36b357c5cfcc73367c1fa363f4ad8467dc5b216f51ddb205138eaff",
"a386fc95c188a6963b761d5be1868a05dd7... | 1.613333 |
chembl:2035398 | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O | 0dfe5cc6f3bce043dec084da703f4265690bdb1448b9eb494a60ee957f95c3aa | [
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NCCF)[C@@H](O)[C@H]1O",
"NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CC(NC(=O)C1O[C@@H]... | [
"43ce4a3cf4b4a4fe0bb78c493bc566a118a7af99c0252aa07062695724e582e6",
"4f9a1e9cfb3128a5f8d61873fbacb7712ebf1b8c40f2d2c2a1bf8113618e6f32",
"a7428577c2461afb92041468f5ec987e4b289fb033e0c86cd7f24b6449d023a2",
"df517a454018c0b4681aa696754907611d1d679460fd5338b937df77b0305825",
"458dd73f86d1a56d9d860abc85fe25c011f... | 1.613333 |
chembl:2035398 | Nc1ncnc2c1nc1n2[C@@H]2O[C@H](CO1)[C@@H](O)[C@H]2O | 25588421a61659fc446abded0d718b53d974c733413601cb3e70fd5899fc2675 | [
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NCCF)[C@@H](O)[C@H]1O",
"NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CCNc1nc(N)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O",
"NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CC(NC(=O)C1O[C@@H]... | [
"43ce4a3cf4b4a4fe0bb78c493bc566a118a7af99c0252aa07062695724e582e6",
"4f9a1e9cfb3128a5f8d61873fbacb7712ebf1b8c40f2d2c2a1bf8113618e6f32",
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"df517a454018c0b4681aa696754907611d1d679460fd5338b937df77b0305825",
"458dd73f86d1a56d9d860abc85fe25c011f... | 1.610333 |
chembl:2035398 | Nc1ncnc2c1nc1n2[C@@H]2O[C@H](CO1)[C@@H](O)[C@H]2O | 25588421a61659fc446abded0d718b53d974c733413601cb3e70fd5899fc2675 | [
"CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CCCNC(=O)C1O[C@@H](n2cnc3c(N... | [
"49815f2c8aab22b388ad4151af4f477a0f4af62c753f697019d665b11ff9ce06",
"f68a53db1ecc9bd782bba7d673eb728e4bce768f70012530593bc3ff1e510027",
"cc2c9c0c6a09175f0baf40c3a95736db3e138255707d4c4dbbf2b79a7b9cafbc",
"af13193b188a26b46d5dea2a10bad08a4b01a0a61803732f8dce906cb142ea22",
"7c037d136052e0c19d037c31611526918c9... | 1.610333 |
chembl:2035398 | NC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O | de322843d5d0656ff2aa077e35f5bcbea688e1cb65b6aea05cb4958edb382d30 | [
"CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O",
"Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CCCNC(=O)C1O[C@@H](n2cnc3c(N... | [
"49815f2c8aab22b388ad4151af4f477a0f4af62c753f697019d665b11ff9ce06",
"f68a53db1ecc9bd782bba7d673eb728e4bce768f70012530593bc3ff1e510027",
"cc2c9c0c6a09175f0baf40c3a95736db3e138255707d4c4dbbf2b79a7b9cafbc",
"af13193b188a26b46d5dea2a10bad08a4b01a0a61803732f8dce906cb142ea22",
"7c037d136052e0c19d037c31611526918c9... | 1.609 |
chembl:2035398 | NC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O | de322843d5d0656ff2aa077e35f5bcbea688e1cb65b6aea05cb4958edb382d30 | [
"CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12",
"NC(=O)CNC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NCCF)[C@@H](O)[C@H]1O",
"NC(=O)C1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",
"CCNc1nc(N)nc2c... | [
"a386fc95c188a6963b761d5be1868a05dd795af822966ebc7be98b8ca58c655f",
"d14aea92d07c807be6e52f2b27c50518edf9b9ee3c41ab025c06adef81bee224",
"ce146c22384192348930e1124780acb55871314794f3b0a1bbe9abc895d62930",
"43ce4a3cf4b4a4fe0bb78c493bc566a118a7af99c0252aa07062695724e582e6",
"4f9a1e9cfb3128a5f8d61873fbacb7712eb... | 1.609 |
chembl:2057749 | O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | 2ce74bd1e35f19ab5f0b7db8f7800eed4a0b0f885c7c392b17a06b1588e88ea3 | [
"O=C(NCC1CC1)c1cc(N2CCS(=O)(=O)CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1",
"O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12",
"CCCCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCCC2CC2CCCCC2)n1",
"C... | [
"8fe8793b342d9586654e99d9109f802dd6337684ca697dbd54eaa4d9bb11e34c",
"cd49e1cc689490a411fa195893c95de9ea59fa893bbcc812d2e17602916af5d3",
"a90b8946ea635afa06351ced58de9f951fa27cd334c03d1ec28bafd555ed7943",
"934a4fb1747496836315946f46d8ee1ac3c0b9e085fead9d29e4041163c2ea5a",
"b1393d2092d248a4db83ee1f60b70c0e181... | 1.646333 |
chembl:2057749 | O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | 2ce74bd1e35f19ab5f0b7db8f7800eed4a0b0f885c7c392b17a06b1588e88ea3 | [
"CN(CCc1ccccc1)c1nc(C(=O)NCC#N)cc(N2CCOCC2)n1",
"CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"CN(CCc1ccccc1)c1cc(N2CCOCC2)cc(C(=O)NCC2CC2)n1",
"CCCCCCCCCCCCCC(=O)NCCNP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC",
"CN(CCc1ccccc1)c1nc(-c2nc(C3CC3)c[nH]2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCN(C(=... | [
"71ce987738dab8bd092fa887c53ac45157286d476efd9298b2d39fce7deac68a",
"09ff84f6025865ee5512e20c6cc1a133ee3b34abd3e93c03c93d857c69b0e188",
"a2d34d964bd4aa97d71fe6dd55130bb8c733de7a01104be8a82d67598adf2a04",
"b5ce35b854d8d4cded41682a2a88667812f8b86d43cf991508643c4dbd90f537",
"94085777e2769c139e488deadddeb945c77... | 1.646333 |
chembl:2057749 | O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | d361e4aebeb624f08c189d4011ef6f1b789ffbb71f00d54bbf0db71e1464d687 | [
"CN(CCc1ccccc1)c1nc(C(=O)NCC#N)cc(N2CCOCC2)n1",
"CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"CN(CCc1ccccc1)c1cc(N2CCOCC2)cc(C(=O)NCC2CC2)n1",
"CCCCCCCCCCCCCC(=O)NCCNP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC",
"CN(CCc1ccccc1)c1nc(-c2nc(C3CC3)c[nH]2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCN(C(=... | [
"71ce987738dab8bd092fa887c53ac45157286d476efd9298b2d39fce7deac68a",
"09ff84f6025865ee5512e20c6cc1a133ee3b34abd3e93c03c93d857c69b0e188",
"a2d34d964bd4aa97d71fe6dd55130bb8c733de7a01104be8a82d67598adf2a04",
"b5ce35b854d8d4cded41682a2a88667812f8b86d43cf991508643c4dbd90f537",
"94085777e2769c139e488deadddeb945c77... | 1.640333 |
chembl:2057749 | O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | d361e4aebeb624f08c189d4011ef6f1b789ffbb71f00d54bbf0db71e1464d687 | [
"CN(CCc1ccccc1)c1nc(C(=O)NCc2ccccc2)cc(N2CCOCC2)n1",
"CN(CCc1ccccn1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCc2nccs2)cc(N2CCOCC2)n1",
"O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(-c4ccncc4)cc3)ccc2[nH]1",
"CN(CCc1ccccc1)c1nc(Oc2cccnc2)cc(C(=O)NCC2CC2)n1",
"CNC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc... | [
"dea4fdd8566cae8eec0ae79e2b635bd363cf7fef393ff688b9695154ab643d48",
"d480518c1dc487003dfbb04fcd718262eebdad749e75dd45a741ca23287749c4",
"07c2000fc9079d3e77038261eb0bb2cffd2e1cedfbe69acfe83e929af3a7f72d",
"c3c7b3b9e70bfccc06455370f2037225714a36a220ec51c0af8b3c294673fcf1",
"53177a6d3a074a9647ec357400c237431c0... | 1.640333 |
chembl:2057749 | CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | 58c8976ec3b639731734225b62c40695f3d04e357f378012d0fe5ea40bb6856d | [
"CN(CCc1ccccc1)c1nc(C(=O)NCc2ccccc2)cc(N2CCOCC2)n1",
"CN(CCc1ccccn1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCc2nccs2)cc(N2CCOCC2)n1",
"O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(-c4ccncc4)cc3)ccc2[nH]1",
"CN(CCc1ccccc1)c1nc(Oc2cccnc2)cc(C(=O)NCC2CC2)n1",
"CNC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc... | [
"dea4fdd8566cae8eec0ae79e2b635bd363cf7fef393ff688b9695154ab643d48",
"d480518c1dc487003dfbb04fcd718262eebdad749e75dd45a741ca23287749c4",
"07c2000fc9079d3e77038261eb0bb2cffd2e1cedfbe69acfe83e929af3a7f72d",
"c3c7b3b9e70bfccc06455370f2037225714a36a220ec51c0af8b3c294673fcf1",
"53177a6d3a074a9647ec357400c237431c0... | 1.64 |
chembl:2057749 | CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | 58c8976ec3b639731734225b62c40695f3d04e357f378012d0fe5ea40bb6856d | [
"CN(CCCCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC(F)(F)F)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(N)=O)cc(N2CCOCC2)n1",
"CN(CCc1ccncc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1cccnc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)nc(N2CCOCC2)n1",
"CN(C... | [
"484749c09b1f6efcc34bd820559a1056e43818635784b1ce4acdd8913644c324",
"3f78b499ed60ad1b4d0f9669e4f89d96f1752663e02789d25ed420ef3827a18c",
"8cbca283857388fed5e7633c9f633f38fa32be2f37dc6c8cb18647fea67bf9dd",
"d379e3c2189122599bcebb9a3159617fc84afe5f0e609715fe55a3112336c93a",
"b8aaab101a7639cd4bc41b0195dec76f6c6... | 1.64 |
chembl:2057749 | CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1 | 0733551be062eb87cd53bdc9943fa293244c2a44f098500909ba7fee659de4da | [
"CN(CCCCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC(F)(F)F)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(N)=O)cc(N2CCOCC2)n1",
"CN(CCc1ccncc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1cccnc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)nc(N2CCOCC2)n1",
"CN(C... | [
"484749c09b1f6efcc34bd820559a1056e43818635784b1ce4acdd8913644c324",
"3f78b499ed60ad1b4d0f9669e4f89d96f1752663e02789d25ed420ef3827a18c",
"8cbca283857388fed5e7633c9f633f38fa32be2f37dc6c8cb18647fea67bf9dd",
"d379e3c2189122599bcebb9a3159617fc84afe5f0e609715fe55a3112336c93a",
"b8aaab101a7639cd4bc41b0195dec76f6c6... | 1.635333 |
chembl:2057749 | CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1 | 0733551be062eb87cd53bdc9943fa293244c2a44f098500909ba7fee659de4da | [
"CN(CCc1ccccc1)c1nc(C(=O)NCc2ccc(-c3ccccc3)cc2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)O)cc(N2CCOCC2)n1",
"CN(CC1CC1)C(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCS(=O)(=O)CC2)n1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)ncn1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(Cl)n1",
"O=C(NCC1CC1)... | [
"c7ec989363fd8b6af771d5b00e94ca5bc0aa36ef4b02e962327f1bcde568dad2",
"eeb307a4248a26382a4516e312ae31e2432e150803ce16b717d5cb58d86d7fa7",
"96b7c3ed66dd5329bc165f732ae3cf516824712304bb94c3bcffe4b979f86cbb",
"252f2b0bcc5b001951c95bdce2d2f9e7277e00ff90520dc964f969b7d01d0642",
"ae70fddbacdc3126a6ae5a36a43eb40b703... | 1.635333 |
chembl:2057749 | O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | 8dd0593493fb4fd79e24dad9ad4b994f8d07728ed7a43d97b78e5876edad296a | [
"CN(CCc1ccccc1)c1nc(C(=O)NCc2ccc(-c3ccccc3)cc2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)O)cc(N2CCOCC2)n1",
"CN(CC1CC1)C(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCS(=O)(=O)CC2)n1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)ncn1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(Cl)n1",
"O=C(NCC1CC1)... | [
"c7ec989363fd8b6af771d5b00e94ca5bc0aa36ef4b02e962327f1bcde568dad2",
"eeb307a4248a26382a4516e312ae31e2432e150803ce16b717d5cb58d86d7fa7",
"96b7c3ed66dd5329bc165f732ae3cf516824712304bb94c3bcffe4b979f86cbb",
"252f2b0bcc5b001951c95bdce2d2f9e7277e00ff90520dc964f969b7d01d0642",
"ae70fddbacdc3126a6ae5a36a43eb40b703... | 1.631 |
chembl:2057749 | O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1 | 8dd0593493fb4fd79e24dad9ad4b994f8d07728ed7a43d97b78e5876edad296a | [
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1",
"O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12",
"CCCCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCCC2CC2CCCCC2)n1",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]... | [
"cd49e1cc689490a411fa195893c95de9ea59fa893bbcc812d2e17602916af5d3",
"a90b8946ea635afa06351ced58de9f951fa27cd334c03d1ec28bafd555ed7943",
"934a4fb1747496836315946f46d8ee1ac3c0b9e085fead9d29e4041163c2ea5a",
"b1393d2092d248a4db83ee1f60b70c0e1818193002b443ea20f29ce439bf5a39",
"6110f18f23bcb405f6f795c42d126e29a34... | 1.631 |
chembl:2057749 | CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC2)n1 | 59239181b770b7e495b8c8ad9a2bb950d7620da54fd4074ff05f3574e9aa3f9e | [
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1",
"O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12",
"CCCCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCCC2CC2CCCCC2)n1",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]... | [
"cd49e1cc689490a411fa195893c95de9ea59fa893bbcc812d2e17602916af5d3",
"a90b8946ea635afa06351ced58de9f951fa27cd334c03d1ec28bafd555ed7943",
"934a4fb1747496836315946f46d8ee1ac3c0b9e085fead9d29e4041163c2ea5a",
"b1393d2092d248a4db83ee1f60b70c0e1818193002b443ea20f29ce439bf5a39",
"6110f18f23bcb405f6f795c42d126e29a34... | 1.63 |
chembl:2057749 | CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCC2)n1 | 59239181b770b7e495b8c8ad9a2bb950d7620da54fd4074ff05f3574e9aa3f9e | [
"CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"CN(CCc1ccccc1)c1cc(N2CCOCC2)cc(C(=O)NCC2CC2)n1",
"CCCCCCCCCCCCCC(=O)NCCNP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC",
"CN(CCc1ccccc1)c1nc(-c2nc(C3CC3)c[nH]2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)N... | [
"09ff84f6025865ee5512e20c6cc1a133ee3b34abd3e93c03c93d857c69b0e188",
"a2d34d964bd4aa97d71fe6dd55130bb8c733de7a01104be8a82d67598adf2a04",
"b5ce35b854d8d4cded41682a2a88667812f8b86d43cf991508643c4dbd90f537",
"94085777e2769c139e488deadddeb945c77394e2c60c4ad044e97196f7bdcf5a",
"452769cecbec3d00d1c59e578d6d5995172... | 1.63 |
chembl:2057749 | CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(O)C2)n1 | 8617522cb7c95df6f7ffa5ff171a6e5f0841c7b61bd7a78a865b3b33c182324d | [
"CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"CN(CCc1ccccc1)c1cc(N2CCOCC2)cc(C(=O)NCC2CC2)n1",
"CCCCCCCCCCCCCC(=O)NCCNP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC",
"CN(CCc1ccccc1)c1nc(-c2nc(C3CC3)c[nH]2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCN(C(=O)OCc3ccccc3)CC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)N... | [
"09ff84f6025865ee5512e20c6cc1a133ee3b34abd3e93c03c93d857c69b0e188",
"a2d34d964bd4aa97d71fe6dd55130bb8c733de7a01104be8a82d67598adf2a04",
"b5ce35b854d8d4cded41682a2a88667812f8b86d43cf991508643c4dbd90f537",
"94085777e2769c139e488deadddeb945c77394e2c60c4ad044e97196f7bdcf5a",
"452769cecbec3d00d1c59e578d6d5995172... | 1.63 |
chembl:2057749 | CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(O)C2)n1 | 8617522cb7c95df6f7ffa5ff171a6e5f0841c7b61bd7a78a865b3b33c182324d | [
"CN(CCc1ccccn1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1",
"CN(CCc1ccccc1)c1nc(C(=O)NCc2nccs2)cc(N2CCOCC2)n1",
"O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(-c4ccncc4)cc3)ccc2[nH]1",
"CN(CCc1ccccc1)c1nc(Oc2cccnc2)cc(C(=O)NCC2CC2)n1",
"CNC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1",
"COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)... | [
"d480518c1dc487003dfbb04fcd718262eebdad749e75dd45a741ca23287749c4",
"07c2000fc9079d3e77038261eb0bb2cffd2e1cedfbe69acfe83e929af3a7f72d",
"c3c7b3b9e70bfccc06455370f2037225714a36a220ec51c0af8b3c294673fcf1",
"53177a6d3a074a9647ec357400c237431c0e4131357c3daea6698b5c79a01c76",
"eaf92d365914abfdbd44cb71ffcbd993c2a... | 1.63 |
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