assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
pubchem:881 | CN[C@@H](C)[C@@H](O)c1ccccc1 | 4dee58b423cf549cb3e97ede234f3d2c78b508e3a35dd1c7d4b775438dd22e60 | [
"Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21",
"COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1",
"CC1CCN(CC(O)COC2CCC(C(C)(C)C)CC2)CC1",
"CCCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1",
"CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21",
"C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12",
"CCn1c(SCc2ccc(C)cc2)nnc1-c1nn(-c2ccccc... | [
"87c8518c0b652cf1ee8b7e83c19a2059b1132c58f718cbf140185216cdbf7ebb",
"8449c1e35eb28d9163df19470804c5b47a6e95ca728e40c746121811159c2932",
"e5920d4ea22826b67521aabc4060dab42405e86943f2122e3cd7aed60524a88e",
"72bcbead398f5c0af9a77f692d6698ecc33fb10028e39e2edecd80c16a26aa3d",
"aef3fb22f4da9f8d81bcfc1d7b47c0be179... | 1.289999 |
pubchem:881 | CN[C@@H](C)[C@@H](O)c1ccccc1 | 4dee58b423cf549cb3e97ede234f3d2c78b508e3a35dd1c7d4b775438dd22e60 | [
"O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1",
"Cc1cccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c1",
"CN(C)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1",
"CCN(CC)CCCNc1nc2ccccc2[nH]1",
"O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"Cc1ccc(C)c(OCCCCn2ccnc2)c1"
] | [
"de0a2b04ae266dd3d236996ae6ed3122489512af3a7fda6a8fab04d46523a0f0",
"24dfb53214db09fd8115b4d83b78809a91670089f6f8116ddb8567f683337698",
"06f63131fd2a4aa8e17560929ee46416bd363b86160c41e154c99c7cee7a8e38",
"d36027d0d1536737e472d9f2e6a5f5bfe06b44c42fc85977de10fcca287ffd69",
"ea0267e2b179be9ecab5e9bb36debf1c3f8... | 1.289999 |
pubchem:881 | O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2 | 51a3476b97984eaf861e6b7a657c9f17e4bdc40c1492c878d197dfbb434c6943 | [
"O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1",
"Cc1cccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c1",
"CN(C)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1",
"CCN(CC)CCCNc1nc2ccccc2[nH]1",
"O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"Cc1ccc(C)c(OCCCCn2ccnc2)c1"
] | [
"de0a2b04ae266dd3d236996ae6ed3122489512af3a7fda6a8fab04d46523a0f0",
"24dfb53214db09fd8115b4d83b78809a91670089f6f8116ddb8567f683337698",
"06f63131fd2a4aa8e17560929ee46416bd363b86160c41e154c99c7cee7a8e38",
"d36027d0d1536737e472d9f2e6a5f5bfe06b44c42fc85977de10fcca287ffd69",
"ea0267e2b179be9ecab5e9bb36debf1c3f8... | 1.286667 |
pubchem:881 | O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2 | 51a3476b97984eaf861e6b7a657c9f17e4bdc40c1492c878d197dfbb434c6943 | [
"CC(C)c1ccc(-c2nc(N3CCCCCC3)nc3[nH]nc(N)c23)cc1",
"C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1",
"COc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC",
"O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(F)cc1",
"CCC(Sc1nc(C)cc(C)n1)C(=O)N=C1NN=C(c2ccc(C)cc2)CS1",
"Cc1csc(NC(=O)CCCSc2nc3ccccc... | [
"cee7325f4847f1692ec5e041dcb6fe23ca26949b65a7be36add39716f132d12d",
"e410d279853221733fed17634b6acce68854e62ff6fad358a0cd690c6497d8c8",
"14d0cb534db794dc0e4077774a67beb910ff29130e355ad9ff1db08d2aa8aa53",
"eb4699a969ff9d542490096105c86e2570816620bbb164ee272ce9ef6f00b6e1",
"251fbe4ce42ca1f2f986214538386e395eb... | 1.286667 |
pubchem:881 | Cc1cccc(N2CCN(C(=O)Cn3sc4nc(C)cc(C)c4c3=O)CC2C)c1 | f8e112afd09115620d1c198b940020bd6d714186d80ed66459be7c86e674d9d9 | [
"CC(C)c1ccc(-c2nc(N3CCCCCC3)nc3[nH]nc(N)c23)cc1",
"C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1",
"COc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC",
"O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(F)cc1",
"CCC(Sc1nc(C)cc(C)n1)C(=O)N=C1NN=C(c2ccc(C)cc2)CS1",
"Cc1csc(NC(=O)CCCSc2nc3ccccc... | [
"cee7325f4847f1692ec5e041dcb6fe23ca26949b65a7be36add39716f132d12d",
"e410d279853221733fed17634b6acce68854e62ff6fad358a0cd690c6497d8c8",
"14d0cb534db794dc0e4077774a67beb910ff29130e355ad9ff1db08d2aa8aa53",
"eb4699a969ff9d542490096105c86e2570816620bbb164ee272ce9ef6f00b6e1",
"251fbe4ce42ca1f2f986214538386e395eb... | 1.283333 |
pubchem:881 | Cc1cccc(N2CCN(C(=O)Cn3sc4nc(C)cc(C)c4c3=O)CC2C)c1 | f8e112afd09115620d1c198b940020bd6d714186d80ed66459be7c86e674d9d9 | [
"Cc1cccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1",
"COc1ccc2ccccc2c1CNCc1ccccn1",
"COc1ccc(N=C2Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1",
"CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
"c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1",
"N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc... | [
"63e6950009d261c9c5cb0a92739894bc55b4424567af6c4e5e845c4e77acd8b7",
"290a101125717b01c1e31267454a59a68edd6ac71c67e091e65aac18f41e7dfd",
"4d1e0becfbd72477354edd48bb9e71bdf5f9dd8204d5616880d396a1c51971b9",
"51c47b8d4d22d9cfc27bce832ebc54eacab9026e3cabab9eebc0042adb25a2b8",
"0be2c77c54e37ab36707469ca34647378a0... | 1.283333 |
pubchem:881 | CN=c1nc(-c2ccccc2)n(-c2ccccc2)s1 | f4dc5ab435cc1970b669c3af7b647df74265367bf274cbf29dc7d4adb025a8fb | [
"Cc1cccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1",
"COc1ccc2ccccc2c1CNCc1ccccn1",
"COc1ccc(N=C2Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1",
"CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
"c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1",
"N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc... | [
"63e6950009d261c9c5cb0a92739894bc55b4424567af6c4e5e845c4e77acd8b7",
"290a101125717b01c1e31267454a59a68edd6ac71c67e091e65aac18f41e7dfd",
"4d1e0becfbd72477354edd48bb9e71bdf5f9dd8204d5616880d396a1c51971b9",
"51c47b8d4d22d9cfc27bce832ebc54eacab9026e3cabab9eebc0042adb25a2b8",
"0be2c77c54e37ab36707469ca34647378a0... | 1.283333 |
pubchem:881 | CN=c1nc(-c2ccccc2)n(-c2ccccc2)s1 | f4dc5ab435cc1970b669c3af7b647df74265367bf274cbf29dc7d4adb025a8fb | [
"Cn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1",
"CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12",
"CCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc1",
"Cc1ccc(C(=O)C2C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Cl)c2)cc1",
"CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F",
"CCCCN1CCC[C@@H]1CNC(=O)c1cc... | [
"fa9bbde96187d48284e27af234bb0dce8e9d81e3708dd3b910b48a5df493174d",
"a70f8f21f24303efcd10ac722803421329f620bb8e97add02ee169a0cbfa0777",
"9b737d86a4cedbcb112fcf261393b6a05d2ca5ffb6a65bde61e52329b402d45c",
"109e9321d21b07dee1072d658aa0259eb21ec1ac181b5bdc4a20f8bbcfdb9741",
"55c825f05439fbe386f180bf318746d9791... | 1.283333 |
pubchem:881 | O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 | 79ab750b7e0bc1c6972f914daed44c992a1a8c4d18df3d64ca507d79d6baff03 | [
"Cn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1",
"CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12",
"CCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc1",
"Cc1ccc(C(=O)C2C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Cl)c2)cc1",
"CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F",
"CCCCN1CCC[C@@H]1CNC(=O)c1cc... | [
"fa9bbde96187d48284e27af234bb0dce8e9d81e3708dd3b910b48a5df493174d",
"a70f8f21f24303efcd10ac722803421329f620bb8e97add02ee169a0cbfa0777",
"9b737d86a4cedbcb112fcf261393b6a05d2ca5ffb6a65bde61e52329b402d45c",
"109e9321d21b07dee1072d658aa0259eb21ec1ac181b5bdc4a20f8bbcfdb9741",
"55c825f05439fbe386f180bf318746d9791... | 1.283333 |
pubchem:881 | O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 | 79ab750b7e0bc1c6972f914daed44c992a1a8c4d18df3d64ca507d79d6baff03 | [
"O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1",
"CCOCCOC(=O)c1ccc(-n2cncn2)nc1",
"Cc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1",
"Nc1[nH]nc2c1C1(CCCC1)Cc1ccccc1-2",
"CC(C)(C)C(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1",
"O=C(CNCCC1=CCCCC1)Nc1ccccc1N1CCCCC1",
"CCCCc1nc2[nH]nc(N)c2c2c1CCCC2"
] | [
"94d04a068da45a8cb81938902bd4469e42d7c26752c46d28098db2e7fd671d22",
"95194972c22c6ce144b558e5ecb1d1527b2000081a14ef208cfbcc07b78aba6a",
"3366416190ae16b436c5a77568717e4c0f3f8fe9d546079e7ab2a2c027873fe3",
"8247ffecd55ee96fab72f433d2bdf412692b38446bdb40ea1a708300df628eff",
"b6fbe36099f3be3cd1c969a6dff7c7ba9de... | 1.283333 |
pubchem:881 | Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1 | 0ff7806c8f98cbf1e18b09eb6e41d2b7cc4aae57d70fcc03f6f609c81272b9ae | [
"O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1",
"CCOCCOC(=O)c1ccc(-n2cncn2)nc1",
"Cc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1",
"Nc1[nH]nc2c1C1(CCCC1)Cc1ccccc1-2",
"CC(C)(C)C(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1",
"O=C(CNCCC1=CCCCC1)Nc1ccccc1N1CCCCC1",
"CCCCc1nc2[nH]nc(N)c2c2c1CCCC2"
] | [
"94d04a068da45a8cb81938902bd4469e42d7c26752c46d28098db2e7fd671d22",
"95194972c22c6ce144b558e5ecb1d1527b2000081a14ef208cfbcc07b78aba6a",
"3366416190ae16b436c5a77568717e4c0f3f8fe9d546079e7ab2a2c027873fe3",
"8247ffecd55ee96fab72f433d2bdf412692b38446bdb40ea1a708300df628eff",
"b6fbe36099f3be3cd1c969a6dff7c7ba9de... | 1.283333 |
pubchem:881 | Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1 | 0ff7806c8f98cbf1e18b09eb6e41d2b7cc4aae57d70fcc03f6f609c81272b9ae | [
"Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1",
"CCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1",
"CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1",
"COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N... | [
"325b8df0c028891fd61eaa74de0cf4ceee72b3a822510328e2ed47f51ab8e868",
"636ba3b4dd42bedc577aedabcd37563caec076919cdf79735bd53c5b2ef42c69",
"ee06ad503fe224e90b549209fed41759f26911a691f644fca19f4af2ac13b5b3",
"57e2deebf3c8c3c9b13d8db66ed716a33d162b022e8615c0d85a743dc3ad765d",
"598b12e7c94e9ad29f118d0a6471049a2fa... | 1.283333 |
pubchem:881 | O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1 | b3e271b14638f7ffc785ff767379fe0eaf63420e4b8b55b28c450ce90de13305 | [
"Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1",
"CCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1",
"CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1",
"COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N... | [
"325b8df0c028891fd61eaa74de0cf4ceee72b3a822510328e2ed47f51ab8e868",
"636ba3b4dd42bedc577aedabcd37563caec076919cdf79735bd53c5b2ef42c69",
"ee06ad503fe224e90b549209fed41759f26911a691f644fca19f4af2ac13b5b3",
"57e2deebf3c8c3c9b13d8db66ed716a33d162b022e8615c0d85a743dc3ad765d",
"598b12e7c94e9ad29f118d0a6471049a2fa... | 1.28 |
pubchem:881 | O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1 | b3e271b14638f7ffc785ff767379fe0eaf63420e4b8b55b28c450ce90de13305 | [
"Cc1ccc(OCCCn2ccnc2)cc1C",
"O=C(CN1CCOCC1)Nc1ncc(Cc2cccc3ccccc23)s1",
"CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1",
"CCN(CC)CCOc1ccc(Cc2ccccc2)cc1",
"Cc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1",
"COc1cccc(C(=O)C2C(=O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12"
] | [
"aba9e644c1b4a583a64db9b461c2db10f3540992d0cacd29db25b76af1723439",
"9f8440c8332071a8b7bf0a80b44f43bbb05fdfdc5382cd1c6cc12e5e52b5d3c8",
"ad659d23c302bd440c044988c8f1f9bd612d35dd9780bfb458f50ff43f7adacd",
"2e7203cffdc76d65bdcb7cc197c25a701a790a6ebc16e5dfbb2e12fa1493b71b",
"d5d46e8fdf831b631d5a6b9d26cd3ac7d8f... | 1.28 |
pubchem:881 | CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1 | 097ae92a19f1dbea3a18f76b90dd4821b2039d064b68d1c3e44d8a7b1b70285c | [
"Cc1ccc(OCCCn2ccnc2)cc1C",
"O=C(CN1CCOCC1)Nc1ncc(Cc2cccc3ccccc23)s1",
"CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1",
"CCN(CC)CCOc1ccc(Cc2ccccc2)cc1",
"Cc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1",
"COc1cccc(C(=O)C2C(=O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12"
] | [
"aba9e644c1b4a583a64db9b461c2db10f3540992d0cacd29db25b76af1723439",
"9f8440c8332071a8b7bf0a80b44f43bbb05fdfdc5382cd1c6cc12e5e52b5d3c8",
"ad659d23c302bd440c044988c8f1f9bd612d35dd9780bfb458f50ff43f7adacd",
"2e7203cffdc76d65bdcb7cc197c25a701a790a6ebc16e5dfbb2e12fa1493b71b",
"d5d46e8fdf831b631d5a6b9d26cd3ac7d8f... | 1.28 |
pubchem:881 | CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1 | 097ae92a19f1dbea3a18f76b90dd4821b2039d064b68d1c3e44d8a7b1b70285c | [
"Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)Nc2ccccc2)c2cccnc2)cc1",
"c1ccc(COc2ccc(CNCc3cccs3)cc2)cc1",
"CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1",
"Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1",
"Cc1cc(CC(C)C)... | [
"4ba3ab3db3e60192315de0db68a5397175bb9b6701ff09fd11287fc70517ae02",
"5f3c7bdc460592a14237b9303e150abf28b54efa04c97e5c68fdea13382768b9",
"df2ae0a169c1f9fb527d656ea18206f01dabb2ac0a65f5cb4caaea53af915238",
"c8695973115f76deda005356997bef0effb91a53c9399b4f602ece45bba32048",
"a0cfe199335c3de2ab0102a08e184e5e79b... | 1.28 |
pubchem:881 | O=c1c2ccccc2sn1-c1ccccc1 | 3b6d8a48e6d76f38f155a887b31b5a2ec578dc9bc2b495da007b68a979d54825 | [
"Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)Nc2ccccc2)c2cccnc2)cc1",
"c1ccc(COc2ccc(CNCc3cccs3)cc2)cc1",
"CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1",
"Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1",
"Cc1cc(CC(C)C)... | [
"4ba3ab3db3e60192315de0db68a5397175bb9b6701ff09fd11287fc70517ae02",
"5f3c7bdc460592a14237b9303e150abf28b54efa04c97e5c68fdea13382768b9",
"df2ae0a169c1f9fb527d656ea18206f01dabb2ac0a65f5cb4caaea53af915238",
"c8695973115f76deda005356997bef0effb91a53c9399b4f602ece45bba32048",
"a0cfe199335c3de2ab0102a08e184e5e79b... | 1.28 |
pubchem:881 | O=c1c2ccccc2sn1-c1ccccc1 | 3b6d8a48e6d76f38f155a887b31b5a2ec578dc9bc2b495da007b68a979d54825 | [
"C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2",
"c1ccc(CN2CCN(c3nc(-c4ccccc4)nc(-n4ccnc4)n3)CC2)cc1",
"CCCSc1cc(N2CCN(C)CC2)nc(-c2ccc(OC)cc2)n1",
"O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21",
"O=C1/C(=C\\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5",
"O=c1[nH]c(CN2CCN(C/C=C/c3cc... | [
"16ec3ab28f550771dc81cbb5b2246e32f069f620e81a0e4d36fbf41e65ae5472",
"a86e4d6d5b14f87b2a7c2bb3a3874e9c857f01a9463abfa89e39c49cba9617fb",
"01a0ecc465c52be25aefe9f9e7e02d2777627ac14c12316d6f61a531f6b91e37",
"07a5c518348802267f89e80ccbf14f30512d49064c9d4cfadc71bd93daa6be13",
"c6a9f7f872fb065d8efae4c94572edca59f... | 1.28 |
pubchem:881 | O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | 3d84c22bb6c5ceee178410a4e024840156103895afef9a0993b50c4b60d00c23 | [
"C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2",
"c1ccc(CN2CCN(c3nc(-c4ccccc4)nc(-n4ccnc4)n3)CC2)cc1",
"CCCSc1cc(N2CCN(C)CC2)nc(-c2ccc(OC)cc2)n1",
"O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21",
"O=C1/C(=C\\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5",
"O=c1[nH]c(CN2CCN(C/C=C/c3cc... | [
"16ec3ab28f550771dc81cbb5b2246e32f069f620e81a0e4d36fbf41e65ae5472",
"a86e4d6d5b14f87b2a7c2bb3a3874e9c857f01a9463abfa89e39c49cba9617fb",
"01a0ecc465c52be25aefe9f9e7e02d2777627ac14c12316d6f61a531f6b91e37",
"07a5c518348802267f89e80ccbf14f30512d49064c9d4cfadc71bd93daa6be13",
"c6a9f7f872fb065d8efae4c94572edca59f... | 1.28 |
pubchem:881 | O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | 3d84c22bb6c5ceee178410a4e024840156103895afef9a0993b50c4b60d00c23 | [
"Cc1ccc(Nc2ncnc3[nH]cnc23)cc1Cl",
"O=C(CC1Nc2ccccc2NC1=O)NCCCN1CCCCCC1",
"CCC(C(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)c1ccccc1",
"CCCN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1",
"CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C",
"Cc1cc2nc(C3CCN(Cc4nnnn4Cc4ccccc4)CC3)[nH]c2cc1C",
"COc1cc(C(=O)Nc2cc(-c3ccccc... | [
"df74b48d59c6afd3d1edc0737f8fd119fd707d261c71219ebc0ab842ad042d25",
"ba11289e7c1255895328634a90e8fdf16523428b7abf821d78ebafb8874c51e9",
"38615a209f4fdb703cdb8f78b259a284293630a9be7a01bf50d9dde330b8f245",
"2738a89e470a67e08afcffc3bc5f22c299cd9e0a8bde87fcb8ed5c70b4dfa3c5",
"99fda78fe3df6e765bfd738d0a05a37eaa5... | 1.28 |
pubchem:881 | CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | 68a6a22f2ffb0d5d5b6f218d818b4f495e4be342c8fafe5d8018c0a12371a972 | [
"Cc1ccc(Nc2ncnc3[nH]cnc23)cc1Cl",
"O=C(CC1Nc2ccccc2NC1=O)NCCCN1CCCCCC1",
"CCC(C(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)c1ccccc1",
"CCCN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1",
"CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C",
"Cc1cc2nc(C3CCN(Cc4nnnn4Cc4ccccc4)CC3)[nH]c2cc1C",
"COc1cc(C(=O)Nc2cc(-c3ccccc... | [
"df74b48d59c6afd3d1edc0737f8fd119fd707d261c71219ebc0ab842ad042d25",
"ba11289e7c1255895328634a90e8fdf16523428b7abf821d78ebafb8874c51e9",
"38615a209f4fdb703cdb8f78b259a284293630a9be7a01bf50d9dde330b8f245",
"2738a89e470a67e08afcffc3bc5f22c299cd9e0a8bde87fcb8ed5c70b4dfa3c5",
"99fda78fe3df6e765bfd738d0a05a37eaa5... | 1.276667 |
pubchem:881 | CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 | 68a6a22f2ffb0d5d5b6f218d818b4f495e4be342c8fafe5d8018c0a12371a972 | [
"CCOC(=O)C1C(CNCc2ccc(C)cc2)=NC(=O)NC1c1cc(C)ccc1C",
"FC(F)(F)c1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1",
"O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1",
"c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1",
"CCCN(C(=O)Cc1n[nH]c(N)n1)C1(C(=O)Nc2ccccc2C)CCCCC1",
"CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21",
"Cc1ccc(NCc2nc3ccccc3n2C)cc1"
] | [
"f54ae6b437c3ab665c5ff02d0f7949d0a3b3b733c212c182f8c9a69eb5e479ac",
"ce8185590aecb0701b34a441f9eacb55c06300f9744931dca3149d1ce3e6d008",
"b1247d02e193f2656260ba1396165ac91336063803e8c7b954f745d53584693c",
"9d38bb75c78cd09364603f2e92c2bdd80d3a5ef66707589992488b177e292d9f",
"532db948688a92036ca216ab0aebfd12faf... | 1.276667 |
pubchem:881 | O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 | cd4715ca2dd98a64d942360335ced5674781021b6d502b1eb3143bc71d874212 | [
"CCOC(=O)C1C(CNCc2ccc(C)cc2)=NC(=O)NC1c1cc(C)ccc1C",
"FC(F)(F)c1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1",
"O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1",
"c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1",
"CCCN(C(=O)Cc1n[nH]c(N)n1)C1(C(=O)Nc2ccccc2C)CCCCC1",
"CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21",
"Cc1ccc(NCc2nc3ccccc3n2C)cc1"
] | [
"f54ae6b437c3ab665c5ff02d0f7949d0a3b3b733c212c182f8c9a69eb5e479ac",
"ce8185590aecb0701b34a441f9eacb55c06300f9744931dca3149d1ce3e6d008",
"b1247d02e193f2656260ba1396165ac91336063803e8c7b954f745d53584693c",
"9d38bb75c78cd09364603f2e92c2bdd80d3a5ef66707589992488b177e292d9f",
"532db948688a92036ca216ab0aebfd12faf... | 1.276667 |
pubchem:881 | O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 | cd4715ca2dd98a64d942360335ced5674781021b6d502b1eb3143bc71d874212 | [
"COc1cccc(COc2ccccc2C2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccncc2)c1",
"Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1",
"CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)C1",
"N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2F)o1",
"CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(Cc2ccccc2)CC1",
"CCCn1cnc2cc(NCc3cccc(OC)c3)ccc21",
"Cc1ccc(... | [
"df16c23915b2df06a85cd2a9530dcee6db32b9a96e747df11b087c029c0865f0",
"d85f1f4cb2cdc48eae214bfaa79da4fd9f55c5d0186f7add6407b54bb077bc94",
"f57fefa2b263620f9cb4e00ac42b32cb71ced4ce09efd20646270e17cac89e7c",
"2071cb381dec07d9e7b75a2dc771af6f9b59a4f10d31a059fa22dfa833517ddd",
"43d3d5b8010655453890ff5a8e53b173cd7... | 1.276667 |
pubchem:881 | CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 | 336a5f996f2cbd1bfb2ebe7f33b0a58bde96d864360f0e4511180e69e9160a01 | [
"COc1cccc(COc2ccccc2C2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccncc2)c1",
"Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1",
"CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)C1",
"N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccccc2F)o1",
"CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(Cc2ccccc2)CC1",
"CCCn1cnc2cc(NCc3cccc(OC)c3)ccc21",
"Cc1ccc(... | [
"df16c23915b2df06a85cd2a9530dcee6db32b9a96e747df11b087c029c0865f0",
"d85f1f4cb2cdc48eae214bfaa79da4fd9f55c5d0186f7add6407b54bb077bc94",
"f57fefa2b263620f9cb4e00ac42b32cb71ced4ce09efd20646270e17cac89e7c",
"2071cb381dec07d9e7b75a2dc771af6f9b59a4f10d31a059fa22dfa833517ddd",
"43d3d5b8010655453890ff5a8e53b173cd7... | 1.276667 |
pubchem:881 | CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 | 336a5f996f2cbd1bfb2ebe7f33b0a58bde96d864360f0e4511180e69e9160a01 | [
"CCCn1c(-c2ccc(F)cc2)nc2c(NC3CCN(Cc4ccccc4)CC3)nc(C)nc21",
"O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1",
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COc1cc(CNCCN2CCOCC2)ccc1OCc1ccccc1Cl",
"CN1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1",
"Fc1ccccc1N1CCN(C2CCN(Cc3c[nH]c4ccccc34)CC2)CC1",
"Cc1ccc... | [
"7c7e24b98dba8e3874e627d9519c5d63edde186f90db5142d6194cdcb600b449",
"30e242db17d125edf42f132721f3fb83ebc3fed07cb9abdbc28b554edfd951ca",
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"a0ce0e43ad8cf64db7eaa29922eab786e788da3c541ee81dea3ef287a7f84bdc",
"5b3e3810cfb67b5494509bdc7d6c2765a2b... | 1.276667 |
pubchem:881 | CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl | ce6a5deda196e1de18bd7daf3ac87f6746a470e96d29603f4c6fa918ac66a154 | [
"CCCn1c(-c2ccc(F)cc2)nc2c(NC3CCN(Cc4ccccc4)CC3)nc(C)nc21",
"O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1",
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COc1cc(CNCCN2CCOCC2)ccc1OCc1ccccc1Cl",
"CN1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1",
"Fc1ccccc1N1CCN(C2CCN(Cc3c[nH]c4ccccc34)CC2)CC1",
"Cc1ccc... | [
"7c7e24b98dba8e3874e627d9519c5d63edde186f90db5142d6194cdcb600b449",
"30e242db17d125edf42f132721f3fb83ebc3fed07cb9abdbc28b554edfd951ca",
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"a0ce0e43ad8cf64db7eaa29922eab786e788da3c541ee81dea3ef287a7f84bdc",
"5b3e3810cfb67b5494509bdc7d6c2765a2b... | 1.276667 |
pubchem:881 | CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1Cl | ce6a5deda196e1de18bd7daf3ac87f6746a470e96d29603f4c6fa918ac66a154 | [
"c1c[nH]c(CN2CCN(Cc3ncc[nH]3)CC2)n1",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)NC2CCCCC2)c2cccnc2)cc1",
"Cc1nc(N=Nc2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O",
"CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCOCC1)c(O)c1ccccc12",
"Clc1ccc(OCCn2cnc3ccccc32)cc1",
"CN1CCN(CCCN2c3c... | [
"e94893e7868557af4b758eca55bb72e1dd84b319efb1972e32affbab6e2d96e8",
"684674469eb644a0cab53b02d26a24b98d3c85088a58ef4114d37fd0e3191200",
"5b31e32a7dc038544105e775642139509f627c846c2d4ab03ecf8097bc0f81fa",
"b616507c8a53189d9ab97dec5691dcbbc5fecd51cfdc9c3965874b5cfa00ce89",
"0d4e2b7594bb3ed0eda08bb96193a7180fb... | 1.276667 |
pubchem:881 | CC1=NOC(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 | 363a398f62495b839694edf15e3a66a4698761b8851d270bf577597e297478aa | [
"c1c[nH]c(CN2CCN(Cc3ncc[nH]3)CC2)n1",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)NC2CCCCC2)c2cccnc2)cc1",
"Cc1nc(N=Nc2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O",
"CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCOCC1)c(O)c1ccccc12",
"Clc1ccc(OCCn2cnc3ccccc32)cc1",
"CN1CCN(CCCN2c3c... | [
"e94893e7868557af4b758eca55bb72e1dd84b319efb1972e32affbab6e2d96e8",
"684674469eb644a0cab53b02d26a24b98d3c85088a58ef4114d37fd0e3191200",
"5b31e32a7dc038544105e775642139509f627c846c2d4ab03ecf8097bc0f81fa",
"b616507c8a53189d9ab97dec5691dcbbc5fecd51cfdc9c3965874b5cfa00ce89",
"0d4e2b7594bb3ed0eda08bb96193a7180fb... | 1.273333 |
pubchem:881 | CC1=NOC(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 | 363a398f62495b839694edf15e3a66a4698761b8851d270bf577597e297478aa | [
"CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc[nH]n1",
"Nc1cc(N)cc(-c2nc3ccccc3[nH]2)c1",
"CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1",
"Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1F",
"CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12"
] | [
"815684da9318a228ceba41f464ba31786c89a644b83d4bf8f1dfb80c6092997b",
"70cf0ef322236c8b3e74277ba3c07df203b6b12963953a9527d94dc92487e227",
"aba8b29048cfeeed559692b9bf63354f193ebeab340cb9c2d44c73548086be6d",
"7fa66b87875907d212be28723cd62569740853bd4e51ca5d7bc2c99ab5c8354a",
"5165872f5b75713fd7ad85a0d691670695d... | 1.273333 |
pubchem:881 | Cc1c(O)c(Br)c(C)c(O)c1Br | 2e5979c2be033e4c8fd31cf86fccb982483a287a3651f8675c34fad72b363fe7 | [
"CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc[nH]n1",
"Nc1cc(N)cc(-c2nc3ccccc3[nH]2)c1",
"CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1",
"Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1F",
"CN(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12"
] | [
"815684da9318a228ceba41f464ba31786c89a644b83d4bf8f1dfb80c6092997b",
"70cf0ef322236c8b3e74277ba3c07df203b6b12963953a9527d94dc92487e227",
"aba8b29048cfeeed559692b9bf63354f193ebeab340cb9c2d44c73548086be6d",
"7fa66b87875907d212be28723cd62569740853bd4e51ca5d7bc2c99ab5c8354a",
"5165872f5b75713fd7ad85a0d691670695d... | 1.273333 |
pubchem:881 | Cc1c(O)c(Br)c(C)c(O)c1Br | 2e5979c2be033e4c8fd31cf86fccb982483a287a3651f8675c34fad72b363fe7 | [
"O=C1C(=O)N(Cc2ccco2)C(c2ccccc2)C1C(=O)c1cccs1",
"Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21",
"C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12",
"FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1",
"Cc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1",
"N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2c... | [
"bd1f737d2eb96fc56ef2ff55b062e973a8a8e990d317f9fc0bd5604ab7ee5aa7",
"92a4a749a5b3f044ac4e7cfb04693f1a98d5e05f8b66a9a5b520be9a35e9dfd2",
"8709f8e823998e33d82f898cb008d7a75b95104ca2218e7e1fe5bdefbd3b3f92",
"8a1aa5e510c4a2a60778fe64e923a60b17d0e616b06f47f81fe9c80e584ada7e",
"4e05aebc26518c1b8c601b1efb4470f028a... | 1.273333 |
pubchem:881 | Oc1ccccc1C1Nc2cccc3cccc(c23)N1 | c4f6085ed33acbc384d5ed41de5f754bc991739a2c8b6df92b4db83bf9c56141 | [
"O=C1C(=O)N(Cc2ccco2)C(c2ccccc2)C1C(=O)c1cccs1",
"Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21",
"C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12",
"FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1",
"Cc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1",
"N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2c... | [
"bd1f737d2eb96fc56ef2ff55b062e973a8a8e990d317f9fc0bd5604ab7ee5aa7",
"92a4a749a5b3f044ac4e7cfb04693f1a98d5e05f8b66a9a5b520be9a35e9dfd2",
"8709f8e823998e33d82f898cb008d7a75b95104ca2218e7e1fe5bdefbd3b3f92",
"8a1aa5e510c4a2a60778fe64e923a60b17d0e616b06f47f81fe9c80e584ada7e",
"4e05aebc26518c1b8c601b1efb4470f028a... | 1.273333 |
pubchem:881 | Oc1ccccc1C1Nc2cccc3cccc(c23)N1 | c4f6085ed33acbc384d5ed41de5f754bc991739a2c8b6df92b4db83bf9c56141 | [
"Cc1cccc(CNc2ccnc(-c3ccccc3CN(C)C)n2)c1",
"Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1",
"N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1",
"N=C(NCCc1ccc(I)cc1)SCCCc1c[nH]cn1",
"CN(C)Cc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1",
"CCc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1",
"Cc1ccccc1N=C(N)Nc1ccccc1C"
] | [
"20e1d9c47e2a234c051a768845047d0a0d28cddb085ce4a37c7c764ce25ca591",
"6cca46aac74786fde650225c7aab9a9107295a4ec7f878464cbad2b08f456567",
"4a3df737651ea09854453525126194feda96603837b4b86002afed42137ef4a5",
"e227b7dcdc9ab8fe4bd403018831208c77c01d0086e8ed2078ec096ee608ef53",
"041bb83856cce0543814c62469eae31d64c... | 1.273333 |
pubchem:881 | Oc1ccc(O)c2c1c1c3ccccc3c2c2ccccc21 | 636b0b9d8d86eb6216853c449d8153c0025701ff7600f13dab03b986667172f1 | [
"Cc1cccc(CNc2ccnc(-c3ccccc3CN(C)C)n2)c1",
"Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1",
"N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1cccc(Br)c1",
"N=C(NCCc1ccc(I)cc1)SCCCc1c[nH]cn1",
"CN(C)Cc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1",
"CCc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1",
"Cc1ccccc1N=C(N)Nc1ccccc1C"
] | [
"20e1d9c47e2a234c051a768845047d0a0d28cddb085ce4a37c7c764ce25ca591",
"6cca46aac74786fde650225c7aab9a9107295a4ec7f878464cbad2b08f456567",
"4a3df737651ea09854453525126194feda96603837b4b86002afed42137ef4a5",
"e227b7dcdc9ab8fe4bd403018831208c77c01d0086e8ed2078ec096ee608ef53",
"041bb83856cce0543814c62469eae31d64c... | 1.273333 |
pubchem:881 | Oc1ccc(O)c2c1c1c3ccccc3c2c2ccccc21 | 636b0b9d8d86eb6216853c449d8153c0025701ff7600f13dab03b986667172f1 | [
"CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O",
"Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1",
"Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1",
"Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1",
"OC(CNCCCN1CCCCC1)COc1ccccc1",
"COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC",
"OCCN(CC(O)Cn1c... | [
"99b8bb5a121d685f0205deea3f470eae302416adefe5ff0f1f287056650253fd",
"673ea4ef6ea84f1e19f45469bcabdbee2ee7beccb8c9c43deb3a91465f66fa1b",
"a15824381f2db3f2da45f5841782648be5b97d03cacb34a7f535a7f8d9d7793b",
"ec6656853efce61304f118748fbbaa79897b49742877647f5ee0c9c6b0fd1f7c",
"30a694b836f72f42c7018d09771c4389685... | 1.273333 |
pubchem:881 | C=CC(=O)c1ccc2ccccc2c1 | 9ea7515e159bc8f721fb80bedae3014ae6aa0bbb73db01aabccf182ec3d8568a | [
"CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O",
"Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1",
"Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1",
"Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1",
"OC(CNCCCN1CCCCC1)COc1ccccc1",
"COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC",
"OCCN(CC(O)Cn1c... | [
"99b8bb5a121d685f0205deea3f470eae302416adefe5ff0f1f287056650253fd",
"673ea4ef6ea84f1e19f45469bcabdbee2ee7beccb8c9c43deb3a91465f66fa1b",
"a15824381f2db3f2da45f5841782648be5b97d03cacb34a7f535a7f8d9d7793b",
"ec6656853efce61304f118748fbbaa79897b49742877647f5ee0c9c6b0fd1f7c",
"30a694b836f72f42c7018d09771c4389685... | 1.273333 |
pubchem:881 | C=CC(=O)c1ccc2ccccc2c1 | 9ea7515e159bc8f721fb80bedae3014ae6aa0bbb73db01aabccf182ec3d8568a | [
"Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12",
"CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1",
"O=C1C2C(=NC(=S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1",
"Cn1ccnc1SCc1cn2ccccc2n1",
"CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1",
"COc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)no1",
"O=C(CCCN1CCN(... | [
"5a4a436698b8bddd06c5cc0d026009a31ab4b3678dc5f8f696ea67b6364214bf",
"aed3e46775d57ce34f4bf2ff36268f6aa75a4a285ff0ba226ab861c8e252b0f4",
"9db1544d6e72c8af95f61f414c470410431bbdcb96ba1b06aa54a05306245f52",
"0299552b99d66a36468620accc70b36bd8305572f01a12a83b344e3c0a2a92b8",
"f987f789674900f5ff81500ae7933d1b1d4... | 1.273333 |
pubchem:881 | COc1ccc2sc(NC(=O)CC(C)C)nc2c1 | 5047ab7bfd25447b755a6a4824f78c55c4b371f88cf4f06b8db78e2be31f401b | [
"Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12",
"CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1",
"O=C1C2C(=NC(=S)NC2c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1",
"Cn1ccnc1SCc1cn2ccccc2n1",
"CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1",
"COc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)no1",
"O=C(CCCN1CCN(... | [
"5a4a436698b8bddd06c5cc0d026009a31ab4b3678dc5f8f696ea67b6364214bf",
"aed3e46775d57ce34f4bf2ff36268f6aa75a4a285ff0ba226ab861c8e252b0f4",
"9db1544d6e72c8af95f61f414c470410431bbdcb96ba1b06aa54a05306245f52",
"0299552b99d66a36468620accc70b36bd8305572f01a12a83b344e3c0a2a92b8",
"f987f789674900f5ff81500ae7933d1b1d4... | 1.27 |
pubchem:881 | COc1ccc2sc(NC(=O)CC(C)C)nc2c1 | 5047ab7bfd25447b755a6a4824f78c55c4b371f88cf4f06b8db78e2be31f401b | [
"CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1",
"c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1",
"CC1CCCN(Cc2cccc(Oc3ccccc3)c2)C1",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1",
"c1ccc(C(c2ccccc2)N2CCC3(CCNCC3)CC2)cc1",
"OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1... | [
"6367f62b8e49069cbe7d9fab14b72b6dfc0206268bfd43827a1e44f1f0e15983",
"0d67f22e9bb68426d8fbebad686d3b7d80089081c51914bf69c310130634b137",
"3561d9aefabe88d8ef0624194d322f1b5451d2f55b5b780cbbb3cc7f5192de4a",
"fbdf7576fea738e0d22427fbafea26148d86956364bad96da15e2ee930e2b94e",
"402936855f998b71b77f186297956e2e891... | 1.27 |
pubchem:881 | COc1ccc2c3c(cccc13)N(C)N=C2C | 5293097cad7765cc1e2ab50b10ea430efc89f139490bf333a3630d4a120e5f14 | [
"CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1",
"c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1",
"CC1CCCN(Cc2cccc(Oc3ccccc3)c2)C1",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1",
"c1ccc(C(c2ccccc2)N2CCC3(CCNCC3)CC2)cc1",
"OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1... | [
"6367f62b8e49069cbe7d9fab14b72b6dfc0206268bfd43827a1e44f1f0e15983",
"0d67f22e9bb68426d8fbebad686d3b7d80089081c51914bf69c310130634b137",
"3561d9aefabe88d8ef0624194d322f1b5451d2f55b5b780cbbb3cc7f5192de4a",
"fbdf7576fea738e0d22427fbafea26148d86956364bad96da15e2ee930e2b94e",
"402936855f998b71b77f186297956e2e891... | 1.27 |
pubchem:881 | COc1ccc2c3c(cccc13)N(C)N=C2C | 5293097cad7765cc1e2ab50b10ea430efc89f139490bf333a3630d4a120e5f14 | [
"c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1",
"Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(C(C)CN(C)C)c2n1",
"O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1",
"O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43",
"Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1",
"Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1... | [
"a92adeb43c88a4e4fa2fc2e8e82d776f4a15257687808b576dff41c08a929c53",
"377a4a9067c23c1813f02c959e7372ddd8534b6b5f00387bde964ad92920e41e",
"891da2f0d9654a6f82c12b85a4fc36755b172f11396b844e812cc5799edc25da",
"f4acb230982519fae10affab139e50370be68229dd58b96e3dc5469414d95bf7",
"d05d25c6ba8f5aa5942cd8c38bf00337c7b... | 1.27 |
pubchem:881 | Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c65)c78 | 124b8d1c159e012c3560d78aa0513c2ea3754b2ccce8d6ddcdc495ab625c191f | [
"c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1",
"Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(C(C)CN(C)C)c2n1",
"O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1",
"O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43",
"Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1",
"Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1... | [
"a92adeb43c88a4e4fa2fc2e8e82d776f4a15257687808b576dff41c08a929c53",
"377a4a9067c23c1813f02c959e7372ddd8534b6b5f00387bde964ad92920e41e",
"891da2f0d9654a6f82c12b85a4fc36755b172f11396b844e812cc5799edc25da",
"f4acb230982519fae10affab139e50370be68229dd58b96e3dc5469414d95bf7",
"d05d25c6ba8f5aa5942cd8c38bf00337c7b... | 1.27 |
pubchem:881 | Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c65)c78 | 124b8d1c159e012c3560d78aa0513c2ea3754b2ccce8d6ddcdc495ab625c191f | [
"CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2",
"Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1",
"COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12",
"CCC/C=C(\\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1",
"CCCCCCCCCCCCC/C=C\\[C@@H](O)[C@@H](N)CO",
"Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12",
"CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2... | [
"f4156e2211627d78047e0d6a3cf8a0171e99beadbe89ef7c1dc15ea14f2905ae",
"2eab79ba0e7eac8faef0da280a9e5594b7509efb5f19a62a0dddfc83a8c95207",
"ca2ba47953c6b11837ee469bed87e53946c45ed2577cf74c8edfb795fa7a10f7",
"6281ecaec34a3f7d4fecb700829e2e3fd9fe2883616dcf1b512f4cedc62055af",
"be4615ab6c5f0b330e750e1bccc3e497b43... | 1.27 |
pubchem:881 | O=C(O)c1ccc([Hg]Sc2ncnc3[nH]cnc23)cc1 | df6fa35f094e881db8ed89ef4a3245c176bfedce7adbd81dcc486c63e03e90b3 | [
"CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2",
"Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1",
"COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12",
"CCC/C=C(\\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1",
"CCCCCCCCCCCCC/C=C\\[C@@H](O)[C@@H](N)CO",
"Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12",
"CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2... | [
"f4156e2211627d78047e0d6a3cf8a0171e99beadbe89ef7c1dc15ea14f2905ae",
"2eab79ba0e7eac8faef0da280a9e5594b7509efb5f19a62a0dddfc83a8c95207",
"ca2ba47953c6b11837ee469bed87e53946c45ed2577cf74c8edfb795fa7a10f7",
"6281ecaec34a3f7d4fecb700829e2e3fd9fe2883616dcf1b512f4cedc62055af",
"be4615ab6c5f0b330e750e1bccc3e497b43... | 1.27 |
pubchem:881 | O=C(O)c1ccc([Hg]Sc2ncnc3[nH]cnc23)cc1 | df6fa35f094e881db8ed89ef4a3245c176bfedce7adbd81dcc486c63e03e90b3 | [
"CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21",
"OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1",
"O=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1Cc1ccco1)CCCCC3",
"O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1",
"c1ccc(-c2c(-c3ccccc3... | [
"f7848db04ec8551a7a16ffa7fb91eda1acd8b562f09bded333adc8e34f41bde0",
"304bf195360b9a4fe46705ba712fa21e35cd354f43e78b94063e5f85a937061d",
"a05139741a659269e494c7041a5ad502d50b1a173c0a59154756bd8b3bcead9e",
"a65c1f5d25cf7a1ef4eaa7b4e53eef71971136e38fc5200c682c31cf2dc62215",
"04ebd48fcf79d1ba8a953b7ed6802804986... | 1.27 |
pubchem:881 | Nc1ccc(N=Nc2ccc(-c3ccc(O)cc3)cc2)c2ccc(S(=O)(=O)O)cc12 | 28a6f8794d49e2a21d17e7462d49d253c966d7a951bf5bef7efe13521434e049 | [
"CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21",
"OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1",
"O=c1c2c3c(sc2n(CCN2CCOCC2)c(=O)n1Cc1ccco1)CCCCC3",
"O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1",
"c1ccc(-c2c(-c3ccccc3... | [
"f7848db04ec8551a7a16ffa7fb91eda1acd8b562f09bded333adc8e34f41bde0",
"304bf195360b9a4fe46705ba712fa21e35cd354f43e78b94063e5f85a937061d",
"a05139741a659269e494c7041a5ad502d50b1a173c0a59154756bd8b3bcead9e",
"a65c1f5d25cf7a1ef4eaa7b4e53eef71971136e38fc5200c682c31cf2dc62215",
"04ebd48fcf79d1ba8a953b7ed6802804986... | 1.27 |
pubchem:881 | Nc1ccc(N=Nc2ccc(-c3ccc(O)cc3)cc2)c2ccc(S(=O)(=O)O)cc12 | 28a6f8794d49e2a21d17e7462d49d253c966d7a951bf5bef7efe13521434e049 | [
"CC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1",
"C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1",
"C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1",
"Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1",
"Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1",
"Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12",
"C(=N/N... | [
"009a66308bdc3b4cda4ebc0b30958b274169fd7f2380815e7d43629364167387",
"161ee97b579cb579d7e35b148f0f2c24643d8aefd78b1514b5beab9f5730da76",
"2ece0b11a52f315f2184daddddf09dea4c2ec054b2bb19b998f9fd6a2f2cafa4",
"511ca1c1eb65aa797ceb726f72f51088fbe36c812394b58ebed5d80ae03afe36",
"0b8ddfd5cd44f85b878a3790e4e6b3cca8c... | 1.27 |
pubchem:881 | NC(=S)NNc1cc(Cl)cc(Cl)c1 | 7b9541112a760116b7b8c4dcaff2c5dc596650b874494c6afcee91d2f2fc9a16 | [
"CC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1",
"C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1",
"C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1",
"Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1",
"Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1",
"Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12",
"C(=N/N... | [
"009a66308bdc3b4cda4ebc0b30958b274169fd7f2380815e7d43629364167387",
"161ee97b579cb579d7e35b148f0f2c24643d8aefd78b1514b5beab9f5730da76",
"2ece0b11a52f315f2184daddddf09dea4c2ec054b2bb19b998f9fd6a2f2cafa4",
"511ca1c1eb65aa797ceb726f72f51088fbe36c812394b58ebed5d80ae03afe36",
"0b8ddfd5cd44f85b878a3790e4e6b3cca8c... | 1.27 |
pubchem:881 | NC(=S)NNc1cc(Cl)cc(Cl)c1 | 7b9541112a760116b7b8c4dcaff2c5dc596650b874494c6afcee91d2f2fc9a16 | [
"COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl",
"CC(C)COc1ccc(C(=O)OC2CC(C)(C)OCC2CN(C)C)cc1",
"Cn1c2c(c3ccccc31)CCNCC2",
"Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1",
"CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21",
"Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1",
"CCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC"
] | [
"5e6683da2a2d46c26ce40029f43bdb7dd6d07cb9fdcde9eb37e803129cac0df5",
"2e137f669242217d601c497874d61c30e2e01d59eed4b999a3bf978f13dcf6e0",
"461c31cd81b347fbe04dc92ba580dc0edc1225b59e1e159f0199eede4690c949",
"0bd2e86b13595279caa65d8a4aebc4a618bfac3abe8edad23f94d33654641013",
"3d45d3a5857ed43c4bf3a69d6c48a61138a... | 1.27 |
pubchem:881 | CC1=NOC(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1 | 5a065b14c91ad78c668b0e65204d1ba8fc290a5c8aad22ec74910bcafa47a2d7 | [
"COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl",
"CC(C)COc1ccc(C(=O)OC2CC(C)(C)OCC2CN(C)C)cc1",
"Cn1c2c(c3ccccc31)CCNCC2",
"Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1",
"CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21",
"Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1",
"CCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC"
] | [
"5e6683da2a2d46c26ce40029f43bdb7dd6d07cb9fdcde9eb37e803129cac0df5",
"2e137f669242217d601c497874d61c30e2e01d59eed4b999a3bf978f13dcf6e0",
"461c31cd81b347fbe04dc92ba580dc0edc1225b59e1e159f0199eede4690c949",
"0bd2e86b13595279caa65d8a4aebc4a618bfac3abe8edad23f94d33654641013",
"3d45d3a5857ed43c4bf3a69d6c48a61138a... | 1.27 |
pubchem:881 | CC1=NOC(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1 | 5a065b14c91ad78c668b0e65204d1ba8fc290a5c8aad22ec74910bcafa47a2d7 | [
"O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1",
"CCN(CCNC(=O)C1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1",
"COc1ccc2[nH]c(NCc3ccccc3)nc2c1",
"O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2",
"O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3[nH]2)c1",
"C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1",
"N#CC(C(... | [
"66f213e2d83fe06e404453001a36ae58f2eb0c163cd913d2fc9fe0ff72fdbe42",
"718d913061e074a036b9bdfd60a173ea63c5f24b3690bc0e912476fd016c63e6",
"f4239d6468c4c417eb23b9c54365e7e8c0048d32950f67c944a6a5277832cdac",
"67acb824427fd0e5490837e4b5f9dd29c471a484de2ca8cbbbaaa3d05eda14ef",
"3086f595ca55f602ec50d553c87df6c4a3f... | 1.27 |
pubchem:881 | COC(=O)c1ccccc1N=CC1CCc2c(c(C)nn2-c2ccccn2)C1=O | 4be975db534d3fa60ea61bc33dc1a3fba86c72e9b8b67f0a4fa983e4935b1cc8 | [
"O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1",
"CCN(CCNC(=O)C1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1",
"COc1ccc2[nH]c(NCc3ccccc3)nc2c1",
"O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2",
"O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3[nH]2)c1",
"C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1",
"N#CC(C(... | [
"66f213e2d83fe06e404453001a36ae58f2eb0c163cd913d2fc9fe0ff72fdbe42",
"718d913061e074a036b9bdfd60a173ea63c5f24b3690bc0e912476fd016c63e6",
"f4239d6468c4c417eb23b9c54365e7e8c0048d32950f67c944a6a5277832cdac",
"67acb824427fd0e5490837e4b5f9dd29c471a484de2ca8cbbbaaa3d05eda14ef",
"3086f595ca55f602ec50d553c87df6c4a3f... | 1.27 |
pubchem:881 | COC(=O)c1ccccc1N=CC1CCc2c(c(C)nn2-c2ccccn2)C1=O | 4be975db534d3fa60ea61bc33dc1a3fba86c72e9b8b67f0a4fa983e4935b1cc8 | [
"COc1ccccc1C1CC(c2ccc(F)cc2)Nc2ncnn21",
"CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1",
"CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1",
"Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21",
"COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1",
"CC1CCN(CC(O)COC2CCC(C(C)(C)C)CC2)CC1",
"CCCCC(O)(CCN1CC... | [
"52386f9675e466131807fc3fa31f5097e661a7507091195578db64e3bbc66636",
"9dd4f25d9ff023a2e5f3506bd7db2aaa5f4a38de0adb3eb2e3808dbeff76ed2c",
"473db1b7e7b5429366b2b49a1236c92f8e43391b4b9ec0c2c095bb087298ca77",
"87c8518c0b652cf1ee8b7e83c19a2059b1132c58f718cbf140185216cdbf7ebb",
"8449c1e35eb28d9163df19470804c5b47a6... | 1.27 |
pubchem:881 | CC(C)OP(=O)(OC(C)C)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 | b175ff0eff09a706e1c2ceaa5c7dc14f8fe5a394784fb8b12de45021d8d8f2b0 | [
"COc1ccccc1C1CC(c2ccc(F)cc2)Nc2ncnn21",
"CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1",
"CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1",
"Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21",
"COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1",
"CC1CCN(CC(O)COC2CCC(C(C)(C)C)CC2)CC1",
"CCCCC(O)(CCN1CC... | [
"52386f9675e466131807fc3fa31f5097e661a7507091195578db64e3bbc66636",
"9dd4f25d9ff023a2e5f3506bd7db2aaa5f4a38de0adb3eb2e3808dbeff76ed2c",
"473db1b7e7b5429366b2b49a1236c92f8e43391b4b9ec0c2c095bb087298ca77",
"87c8518c0b652cf1ee8b7e83c19a2059b1132c58f718cbf140185216cdbf7ebb",
"8449c1e35eb28d9163df19470804c5b47a6... | 1.27 |
pubchem:881 | CC(C)OP(=O)(OC(C)C)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 | b175ff0eff09a706e1c2ceaa5c7dc14f8fe5a394784fb8b12de45021d8d8f2b0 | [
"CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21",
"C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12",
"CCn1c(SCc2ccc(C)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O",
"O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1",
"Cc1cccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c1",
"CN(C)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1",
"CCN(CC)CCCNc1nc2ccccc2[nH]1"
] | [
"aef3fb22f4da9f8d81bcfc1d7b47c0be179f6242caccfdba425b7c214626a685",
"9b878331cc2dacb181cd814ea139d74af196f4b8fa91b7b51c529fdb82416000",
"337e936fecc66422bc653e9f8bd9acc4101c59f61c835ac5c34807db86568d1a",
"de0a2b04ae266dd3d236996ae6ed3122489512af3a7fda6a8fab04d46523a0f0",
"24dfb53214db09fd8115b4d83b78809a916... | 1.27 |
pubchem:881 | O=C(O)c1ccc([Hg]Cl)cc1 | fb3c7301a28fa03123b3b1fe8427f2c1590caaff49fd77981926cf0302437ff9 | [
"CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21",
"C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12",
"CCn1c(SCc2ccc(C)cc2)nnc1-c1nn(-c2ccccc2)ccc1=O",
"O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1",
"Cc1cccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c1",
"CN(C)c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1",
"CCN(CC)CCCNc1nc2ccccc2[nH]1"
] | [
"aef3fb22f4da9f8d81bcfc1d7b47c0be179f6242caccfdba425b7c214626a685",
"9b878331cc2dacb181cd814ea139d74af196f4b8fa91b7b51c529fdb82416000",
"337e936fecc66422bc653e9f8bd9acc4101c59f61c835ac5c34807db86568d1a",
"de0a2b04ae266dd3d236996ae6ed3122489512af3a7fda6a8fab04d46523a0f0",
"24dfb53214db09fd8115b4d83b78809a916... | 1.266667 |
pubchem:881 | O=C(O)c1ccc([Hg]Cl)cc1 | fb3c7301a28fa03123b3b1fe8427f2c1590caaff49fd77981926cf0302437ff9 | [
"O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"Cc1ccc(C)c(OCCCCn2ccnc2)c1",
"CC(C)c1ccc(-c2nc(N3CCCCCC3)nc3[nH]nc(N)c23)cc1",
"C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1",
"COc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC",
"O=C... | [
"ea0267e2b179be9ecab5e9bb36debf1c3f8aeceb72c3fb24df71b313b4dab30d",
"2d2aa2902cfa872c42f5843294da527d37b757aa77cff0ec40d2fac16b31a78b",
"adedb8b3ba86e6c52540ec892c13b038c3955a0e0b1cc1a1ae33f63d6ce4f932",
"cee7325f4847f1692ec5e041dcb6fe23ca26949b65a7be36add39716f132d12d",
"e410d279853221733fed17634b6acce6885... | 1.266667 |
pubchem:881 | O=C1C=CC(=O)c2c(O)cccc21 | b1265f6aa0b1126b5ed87ee4f6cc091d32a96da5db1101b3661ed90799c485ba | [
"O=C(NC(CSCc1ccccc1)C(=O)NN=Cc1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"Cc1ccc(C)c(OCCCCn2ccnc2)c1",
"CC(C)c1ccc(-c2nc(N3CCCCCC3)nc3[nH]nc(N)c23)cc1",
"C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1",
"COc1cc2c(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC",
"O=C... | [
"ea0267e2b179be9ecab5e9bb36debf1c3f8aeceb72c3fb24df71b313b4dab30d",
"2d2aa2902cfa872c42f5843294da527d37b757aa77cff0ec40d2fac16b31a78b",
"adedb8b3ba86e6c52540ec892c13b038c3955a0e0b1cc1a1ae33f63d6ce4f932",
"cee7325f4847f1692ec5e041dcb6fe23ca26949b65a7be36add39716f132d12d",
"e410d279853221733fed17634b6acce6885... | 1.266667 |
pubchem:881 | O=C1C=CC(=O)c2c(O)cccc21 | b1265f6aa0b1126b5ed87ee4f6cc091d32a96da5db1101b3661ed90799c485ba | [
"CCC(Sc1nc(C)cc(C)n1)C(=O)N=C1NN=C(c2ccc(C)cc2)CS1",
"Cc1csc(NC(=O)CCCSc2nc3ccccc3s2)n1",
"COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1",
"Cc1cccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1",
"COc1ccc2ccccc2c1CNCc1ccccn1",
"COc... | [
"251fbe4ce42ca1f2f986214538386e395eb666ce2ca1d4eec796936f54ae00a5",
"e098784d5953f07600e520abc72820843b336ff2a9489e120ba5525d8c77108d",
"8dc9098ad70f25938f043c073e8021f7a3351f8e98be69555e6fc0da870d8f54",
"63e6950009d261c9c5cb0a92739894bc55b4424567af6c4e5e845c4e77acd8b7",
"290a101125717b01c1e31267454a59a68ed... | 1.266667 |
pubchem:881 | Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 | c6679ac7293c09dd37d7100bcf8226c8842ba68a534a51a379cbca8ab31abf74 | [
"CCC(Sc1nc(C)cc(C)n1)C(=O)N=C1NN=C(c2ccc(C)cc2)CS1",
"Cc1csc(NC(=O)CCCSc2nc3ccccc3s2)n1",
"COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1",
"Cc1cccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1",
"CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1",
"COc1ccc2ccccc2c1CNCc1ccccn1",
"COc... | [
"251fbe4ce42ca1f2f986214538386e395eb666ce2ca1d4eec796936f54ae00a5",
"e098784d5953f07600e520abc72820843b336ff2a9489e120ba5525d8c77108d",
"8dc9098ad70f25938f043c073e8021f7a3351f8e98be69555e6fc0da870d8f54",
"63e6950009d261c9c5cb0a92739894bc55b4424567af6c4e5e845c4e77acd8b7",
"290a101125717b01c1e31267454a59a68ed... | 1.266667 |
pubchem:881 | Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 | c6679ac7293c09dd37d7100bcf8226c8842ba68a534a51a379cbca8ab31abf74 | [
"CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
"c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1",
"N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(F)cc2)o1",
"Cn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1",
"CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12",
"CCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc... | [
"0be2c77c54e37ab36707469ca34647378a0128e2a9d45649a0adc2a8a989609f",
"bf2fd5e69620b8940603aacb2986f5da384073acf8efce5f19d1143574aac3a9",
"c9e4caf2da943b6afbb0d9bdc108d2c770759633558391ab5c5f00ba6747fe89",
"fa9bbde96187d48284e27af234bb0dce8e9d81e3708dd3b910b48a5df493174d",
"a70f8f21f24303efcd10ac722803421329f... | 1.266667 |
pubchem:881 | Oc1cc(CN2COc3ccccc32)c(O)cc1CNC1CCCCC1 | ba925da0b021dc398941eb3bea97504aa6fdc28f3996906471404b56b981fe14 | [
"CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
"c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1",
"N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(F)cc2)o1",
"Cn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1",
"CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12",
"CCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc... | [
"0be2c77c54e37ab36707469ca34647378a0128e2a9d45649a0adc2a8a989609f",
"bf2fd5e69620b8940603aacb2986f5da384073acf8efce5f19d1143574aac3a9",
"c9e4caf2da943b6afbb0d9bdc108d2c770759633558391ab5c5f00ba6747fe89",
"fa9bbde96187d48284e27af234bb0dce8e9d81e3708dd3b910b48a5df493174d",
"a70f8f21f24303efcd10ac722803421329f... | 1.266667 |
pubchem:881 | Oc1cc(CN2COc3ccccc32)c(O)cc1CNC1CCCCC1 | ba925da0b021dc398941eb3bea97504aa6fdc28f3996906471404b56b981fe14 | [
"Cc1ccc(C(=O)C2C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Cl)c2)cc1",
"CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F",
"CCCCN1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC",
"O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1",
"CCOCCOC(=O)c1ccc(-n2cncn2)nc1",
"Cc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1",
"Nc1[nH]nc2c1C1(CC... | [
"55c825f05439fbe386f180bf318746d9791221bbbb8cd911ccad2ae82fe1a8f3",
"db7ca21ec7dbdf29a2f1e4ec6e7e6bc370a8b322908f57b879e473823248dffc",
"dcb4d64174ee654d006f5c06ffa4f937fa210a267823e3558a0a3a3961c47fed",
"94d04a068da45a8cb81938902bd4469e42d7c26752c46d28098db2e7fd671d22",
"95194972c22c6ce144b558e5ecb1d1527b2... | 1.266667 |
pubchem:881 | O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1 | 4847735e8f79139c7dad4e085f158f0a8a082e6b9ae21bdcaf221fc0711d8fb4 | [
"Cc1ccc(C(=O)C2C(=O)C(=O)N(c3cc(C)on3)C2c2cccc(Cl)c2)cc1",
"CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F",
"CCCCN1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC",
"O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1",
"CCOCCOC(=O)c1ccc(-n2cncn2)nc1",
"Cc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1",
"Nc1[nH]nc2c1C1(CC... | [
"55c825f05439fbe386f180bf318746d9791221bbbb8cd911ccad2ae82fe1a8f3",
"db7ca21ec7dbdf29a2f1e4ec6e7e6bc370a8b322908f57b879e473823248dffc",
"dcb4d64174ee654d006f5c06ffa4f937fa210a267823e3558a0a3a3961c47fed",
"94d04a068da45a8cb81938902bd4469e42d7c26752c46d28098db2e7fd671d22",
"95194972c22c6ce144b558e5ecb1d1527b2... | 1.266667 |
pubchem:881 | O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1 | 4847735e8f79139c7dad4e085f158f0a8a082e6b9ae21bdcaf221fc0711d8fb4 | [
"CC(C)(C)C(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1",
"O=C(CNCCC1=CCCCC1)Nc1ccccc1N1CCCCC1",
"CCCCc1nc2[nH]nc(N)c2c2c1CCCC2",
"Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1",
"CCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1"
] | [
"b6fbe36099f3be3cd1c969a6dff7c7ba9de9558f2ac21997995b032edda935b9",
"793f5b0a55ac75f846b32118fc1bfdcd78dbb1e51ad4a4d957c9f236d0b37e17",
"cfbef30b12dd1a0c0d835ce94ff22f9cc6c86730cd12e55872b508efdaae601c",
"325b8df0c028891fd61eaa74de0cf4ceee72b3a822510328e2ed47f51ab8e868",
"636ba3b4dd42bedc577aedabcd37563caec... | 1.266667 |
pubchem:881 | Cc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1N | 912f8fef48f2b67c369336cee1d37cddb254dfefc8a2d3f469ab084f8bd756a9 | [
"CC(C)(C)C(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1",
"O=C(CNCCC1=CCCCC1)Nc1ccccc1N1CCCCC1",
"CCCCc1nc2[nH]nc(N)c2c2c1CCCC2",
"Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1",
"CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1",
"CCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1"
] | [
"b6fbe36099f3be3cd1c969a6dff7c7ba9de9558f2ac21997995b032edda935b9",
"793f5b0a55ac75f846b32118fc1bfdcd78dbb1e51ad4a4d957c9f236d0b37e17",
"cfbef30b12dd1a0c0d835ce94ff22f9cc6c86730cd12e55872b508efdaae601c",
"325b8df0c028891fd61eaa74de0cf4ceee72b3a822510328e2ed47f51ab8e868",
"636ba3b4dd42bedc577aedabcd37563caec... | 1.266667 |
pubchem:881 | Cc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1N | 912f8fef48f2b67c369336cee1d37cddb254dfefc8a2d3f469ab084f8bd756a9 | [
"O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1",
"CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1",
"COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1",
"Cc1ccc(OCCCn2ccnc2)cc1C",
"O=C(CN1CCOCC1)Nc1ncc(Cc2cccc3ccccc23)s1",
"CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1",
"CCN(CC)CCOc1ccc(Cc2ccc... | [
"598b12e7c94e9ad29f118d0a6471049a2fa4ecc80f44921ebae974638d7f4d56",
"8d9c250554ae32f45c44e24cf4baf9f914694428e581ddcea447b73df5822ff6",
"64a8df20706a228730459e65f235b6a0f63456a32f55d49b418eaf4b2289ee09",
"aba9e644c1b4a583a64db9b461c2db10f3540992d0cacd29db25b76af1723439",
"9f8440c8332071a8b7bf0a80b44f43bbb05... | 1.266667 |
pubchem:881 | CSc1nncc(C(C)=NNc2cccc(C)c2)n1 | d2a06b3d91442d1866fdbff57dc3817418dbed938f3a19194f2534cb24ba44de | [
"O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1",
"CC(=O)Nc1cccc(-c2csc(Nc3cc(C)ccn3)n2)c1",
"COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1",
"Cc1ccc(OCCCn2ccnc2)cc1C",
"O=C(CN1CCOCC1)Nc1ncc(Cc2cccc3ccccc23)s1",
"CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1",
"CCN(CC)CCOc1ccc(Cc2ccc... | [
"598b12e7c94e9ad29f118d0a6471049a2fa4ecc80f44921ebae974638d7f4d56",
"8d9c250554ae32f45c44e24cf4baf9f914694428e581ddcea447b73df5822ff6",
"64a8df20706a228730459e65f235b6a0f63456a32f55d49b418eaf4b2289ee09",
"aba9e644c1b4a583a64db9b461c2db10f3540992d0cacd29db25b76af1723439",
"9f8440c8332071a8b7bf0a80b44f43bbb05... | 1.266667 |
pubchem:881 | CSc1nncc(C(C)=NNc2cccc(C)c2)n1 | d2a06b3d91442d1866fdbff57dc3817418dbed938f3a19194f2534cb24ba44de | [
"Cc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1",
"COc1cccc(C(=O)C2C(=O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12",
"Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)Nc2ccccc2)c2cccnc2)cc1",
"c1ccc(COc2ccc(CNCc3cccs3)c... | [
"d5d46e8fdf831b631d5a6b9d26cd3ac7d8fe75861df96ce2cc26c7380562f867",
"bc314f158a28b766234406a6aef107e32e816b5edd359ff945c3094c83027a09",
"4afe32d935397c85a00198235e4a95837fd03c9a403bd0f6f3dfaede0147fe1d",
"4ba3ab3db3e60192315de0db68a5397175bb9b6701ff09fd11287fc70517ae02",
"5f3c7bdc460592a14237b9303e150abf28b... | 1.266667 |
pubchem:881 | CCn1c2ccccc2c2cc(NC(=O)c3ccc(Br)o3)ccc21 | 3f78c81e8b7ccf6ac131c54d65b830a9c2c68e6b3c6a57cebe64dc7c0aa2aab7 | [
"Cc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1",
"COc1cccc(C(=O)C2C(=O)C(=O)N(c3ccccn3)C2c2ccccc2OC)c1",
"CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc1cccc2ccccc12",
"Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21",
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)Nc2ccccc2)c2cccnc2)cc1",
"c1ccc(COc2ccc(CNCc3cccs3)c... | [
"d5d46e8fdf831b631d5a6b9d26cd3ac7d8fe75861df96ce2cc26c7380562f867",
"bc314f158a28b766234406a6aef107e32e816b5edd359ff945c3094c83027a09",
"4afe32d935397c85a00198235e4a95837fd03c9a403bd0f6f3dfaede0147fe1d",
"4ba3ab3db3e60192315de0db68a5397175bb9b6701ff09fd11287fc70517ae02",
"5f3c7bdc460592a14237b9303e150abf28b... | 1.266667 |
pubchem:881 | CCn1c2ccccc2c2cc(NC(=O)c3ccc(Br)o3)ccc21 | 3f78c81e8b7ccf6ac131c54d65b830a9c2c68e6b3c6a57cebe64dc7c0aa2aab7 | [
"Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1",
"Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCc2ccccc2)n1",
"COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1",
"C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2",
"c1ccc(CN2CCN(c3nc(-c4ccccc4)nc(-n4ccnc4)n3)CC2)cc1",
"CCCSc1cc(N2CCN(C)CC2)nc(-c2ccc(OC)cc2)n1",
... | [
"a0cfe199335c3de2ab0102a08e184e5e79b73252ec9b51ce860c5f2ffef2cc96",
"5a8a00f65250536b0ac3301d7e139e57c9df93a1aba38ed072b23fd62315b036",
"60aa93db0cbcecee86f27c9cb227a23a8cb3d375a32f1e1ca88b03717c594116",
"16ec3ab28f550771dc81cbb5b2246e32f069f620e81a0e4d36fbf41e65ae5472",
"a86e4d6d5b14f87b2a7c2bb3a3874e9c857... | 1.266667 |
pubchem:881 | Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1 | a4677f860f80b6b3b67a9b907cea1356e4672e86b984bef860d91332cefadf51 | [
"Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1",
"Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCc2ccccc2)n1",
"COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1",
"C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2",
"c1ccc(CN2CCN(c3nc(-c4ccccc4)nc(-n4ccnc4)n3)CC2)cc1",
"CCCSc1cc(N2CCN(C)CC2)nc(-c2ccc(OC)cc2)n1",
... | [
"a0cfe199335c3de2ab0102a08e184e5e79b73252ec9b51ce860c5f2ffef2cc96",
"5a8a00f65250536b0ac3301d7e139e57c9df93a1aba38ed072b23fd62315b036",
"60aa93db0cbcecee86f27c9cb227a23a8cb3d375a32f1e1ca88b03717c594116",
"16ec3ab28f550771dc81cbb5b2246e32f069f620e81a0e4d36fbf41e65ae5472",
"a86e4d6d5b14f87b2a7c2bb3a3874e9c857... | 1.266667 |
pubchem:881 | Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1 | a4677f860f80b6b3b67a9b907cea1356e4672e86b984bef860d91332cefadf51 | [
"O=C1/C(=C\\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5",
"O=c1[nH]c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2cc(Cl)ccc12",
"Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2",
"Cc1ccc(Nc2ncnc3[nH]cnc23)cc1Cl",
"O=C(CC1Nc2ccccc2NC1=O)NCCCN1CCCCCC1",
"CCC(C(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)c1ccccc1",
"CCCN1CCC(N2CCN(c3... | [
"c6a9f7f872fb065d8efae4c94572edca59faa34e1f615d11bff3ed39b52c751c",
"f31286d5eb0f6a15f36336b3cea29a3dc4da6449817963f7c816ac913f98e522",
"924a3e5345b5b2b394ebec83bc0887443c5c7807d9b466baf0f52fb4f16db655",
"df74b48d59c6afd3d1edc0737f8fd119fd707d261c71219ebc0ab842ad042d25",
"ba11289e7c1255895328634a90e8fdf1652... | 1.266667 |
pubchem:898 | O=C1C=Cc2ccccc2C1=O | 0a1b14268d09757d67f039c0d10e5f2942f214e2912ce9fec2c524382ae4151d | [
"N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2",
"COC(=O)CCCCC1SCC(NC(=O)OC)C1NC(=O)OC",
"COCCn1c(=S)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O",
"Cc1ccc(NCCc2ccc(C)nc2)cc1",
"O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1",
"O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1",
"Fc1ccc(Oc2ncccn2)c(F)c1"
] | [
"e7da64f3a49f3367e381627898c8f89a22715359cb884e38d1590acaca12c381",
"4c20ef613da3060941981c96bb32e2147d2df03229b18e2a2d3cee820a7688a9",
"9db54246e842e4d62f8ef6bcfc02d51edfb541f35fc339c0888adf78b21010c8",
"f2047a85733cd9fd40264ef144f0300b590164edd253041eaff3100cd45928bb",
"1ffe2e63b4fc6d35bc147ca633bbed432ab... | 1 |
pubchem:898 | O=C1C=Cc2ccccc2C1=O | 0a1b14268d09757d67f039c0d10e5f2942f214e2912ce9fec2c524382ae4151d | [
"CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1",
"Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O",
"O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccnc1",
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1",
"CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c... | [
"8518ed615eb87fbc28467170798aa2fa7c379908477d99be0ffabb5b41de1a8f",
"0d7cb8b08ad39db21767bf5e8be7dd0f7a12dd0b5ff0a5f9ce1c98ae2abe3ba2",
"c221d01835c7cba5d862f83d99788f0a1302ff05fbe768c2a6f286c5e2f9b36b",
"d027d1b41f92ffbacc89b6b1cc9e35773c4eab36fa08d2998441528b62d29760",
"d1948ca88998da632d96b28daaafaa0d31d... | 1 |
pubchem:898 | O=C(Cn1c(O)ccc1O)N1c2ccccc2Sc2ccccc21 | 6ee59f4f5de20e27bd31bc3d0297d4ea0cfbc350ccc8baa0c7898842e83197f2 | [
"CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1",
"CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1",
"Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O",
"O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccnc1",
"Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1",
"CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c... | [
"8518ed615eb87fbc28467170798aa2fa7c379908477d99be0ffabb5b41de1a8f",
"0d7cb8b08ad39db21767bf5e8be7dd0f7a12dd0b5ff0a5f9ce1c98ae2abe3ba2",
"c221d01835c7cba5d862f83d99788f0a1302ff05fbe768c2a6f286c5e2f9b36b",
"d027d1b41f92ffbacc89b6b1cc9e35773c4eab36fa08d2998441528b62d29760",
"d1948ca88998da632d96b28daaafaa0d31d... | 1 |
pubchem:898 | O=C(Cn1c(O)ccc1O)N1c2ccccc2Sc2ccccc21 | 6ee59f4f5de20e27bd31bc3d0297d4ea0cfbc350ccc8baa0c7898842e83197f2 | [
"COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3cccc(C)c3)cc2c1",
"O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(N2CCCCC2)CC1",
"CC1(C)C=C2Oc3nc4ccccc4cc3C(C(C#N)C#N)C2C(=O)C1",
"COc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1OC",
"O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1",
"CCCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1",
... | [
"110011f4bedbbb52cc73babf01de694a590df2c1166d84c5eb225b7f9329780a",
"8f90bbd330690d6435b5bce6a0d40a3ce665894df918ed7c9846da8925aac71c",
"f8f55eacdecc1eee51b5e72e9c67cb778000f49a3593fe5c2a71f22ebc1dd3c8",
"1cbf49bc104843f57a85663a3256004cd2545bb28606c0efc76d8ecb9e964ba6",
"7d69c8c701a756ed64cc7ed46bb854723a9... | 1 |
pubchem:898 | O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O | 127588582e4011e1a74bb8e2043ef5b42e49c4d847374cd8a901a330da6d9033 | [
"COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)Nc3cccc(C)c3)cc2c1",
"O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(N2CCCCC2)CC1",
"CC1(C)C=C2Oc3nc4ccccc4cc3C(C(C#N)C#N)C2C(=O)C1",
"COc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1OC",
"O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1",
"CCCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1",
... | [
"110011f4bedbbb52cc73babf01de694a590df2c1166d84c5eb225b7f9329780a",
"8f90bbd330690d6435b5bce6a0d40a3ce665894df918ed7c9846da8925aac71c",
"f8f55eacdecc1eee51b5e72e9c67cb778000f49a3593fe5c2a71f22ebc1dd3c8",
"1cbf49bc104843f57a85663a3256004cd2545bb28606c0efc76d8ecb9e964ba6",
"7d69c8c701a756ed64cc7ed46bb854723a9... | 1 |
pubchem:898 | O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O | 127588582e4011e1a74bb8e2043ef5b42e49c4d847374cd8a901a330da6d9033 | [
"O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1",
"CCCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CCC",
"CCCN1C(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C1O",
"CC(C)C(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1",
"CCN=c1sc(CC(=O)NCCc2ccc(OC)cc2)c(O)n1CC",
"COc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1",
"CS(=O)(=O)Cc1nc2ccccc2oc1=O"
] | [
"7849dc5a54ae484aa0c62adcd7569d3e24ce0941f6783e81f1f8bf0e1bcbe106",
"2f7398bc51d0c82ee68765d1700b41c2e62fcd67836400aa345dbe70944e2f70",
"f182ab5dc24e846c6d989b3c0081c14f443413ebb52c445cf6f7062ec47061bb",
"65c92054485e523ce869662739bcbc898bc3138109d15a49f7648669f8ab6945",
"9bebc4db47fb5ffceb6abd0a579eec88ba5... | 1 |
pubchem:898 | O=C(c1cccs1)N1CCN=C1SCc1cccnc1 | 5cd70fdad6700d550f069fac69ee31dc3bb345d84f7f28322a39f07fa2ccd566 | [
"O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1",
"CCCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CCC",
"CCCN1C(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C1O",
"CC(C)C(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1",
"CCN=c1sc(CC(=O)NCCc2ccc(OC)cc2)c(O)n1CC",
"COc1cccc(NC(=O)CSc2ncnc3c2oc2ccccc23)c1",
"CS(=O)(=O)Cc1nc2ccccc2oc1=O"
] | [
"7849dc5a54ae484aa0c62adcd7569d3e24ce0941f6783e81f1f8bf0e1bcbe106",
"2f7398bc51d0c82ee68765d1700b41c2e62fcd67836400aa345dbe70944e2f70",
"f182ab5dc24e846c6d989b3c0081c14f443413ebb52c445cf6f7062ec47061bb",
"65c92054485e523ce869662739bcbc898bc3138109d15a49f7648669f8ab6945",
"9bebc4db47fb5ffceb6abd0a579eec88ba5... | 1 |
pubchem:898 | O=C(c1cccs1)N1CCN=C1SCc1cccnc1 | 5cd70fdad6700d550f069fac69ee31dc3bb345d84f7f28322a39f07fa2ccd566 | [
"NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3",
"CC(/C=N/n1cnnc1)=C\\c1ccccc1",
"CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1",
"CCn1c(C(=O)N2CCCC(C(=O)O)C2)cc2sccc21",
"COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1",
"O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1",
"CCOC(=O)CCCSc1nc(=O)c2c3c(sc2[nH]1)CCC3"
] | [
"84d6a3af5c99999786f7c19d6497b5eaa8fef2bc1fd59fb3ddcd2117c597747e",
"835531e3fa100f9d73513807af23e3ef9cdc9b0e5acb4266ec24297efd36d02c",
"7b1f886d0f2bff5001a6b95120c918b87ef3cc7987dd68e53e38cb20619ce4af",
"249bb301c8b3b53bc0b799f3edbb8ecfcb1c76eae5b41cc921c39b35e47cc8da",
"d2fed7ab01e86a792a04fce1cfc9b0421ef... | 1 |
pubchem:898 | CCOC(=O)C(=NNc1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 | 2e918e8bc4d3ac1ba6655c75fe2b82910da5be7cd3a0c79eb1ef32f8dd7cc39a | [
"NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3",
"CC(/C=N/n1cnnc1)=C\\c1ccccc1",
"CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1",
"CCn1c(C(=O)N2CCCC(C(=O)O)C2)cc2sccc21",
"COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1",
"O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1",
"CCOC(=O)CCCSc1nc(=O)c2c3c(sc2[nH]1)CCC3"
] | [
"84d6a3af5c99999786f7c19d6497b5eaa8fef2bc1fd59fb3ddcd2117c597747e",
"835531e3fa100f9d73513807af23e3ef9cdc9b0e5acb4266ec24297efd36d02c",
"7b1f886d0f2bff5001a6b95120c918b87ef3cc7987dd68e53e38cb20619ce4af",
"249bb301c8b3b53bc0b799f3edbb8ecfcb1c76eae5b41cc921c39b35e47cc8da",
"d2fed7ab01e86a792a04fce1cfc9b0421ef... | 1 |
pubchem:898 | CCOC(=O)C(=NNc1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 | 2e918e8bc4d3ac1ba6655c75fe2b82910da5be7cd3a0c79eb1ef32f8dd7cc39a | [
"O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1",
"Cc1ccccc1P(=O)(CO)c1ccccc1C",
"CCC(C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC",
"Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1C",
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC",
"O=C(NCCc1ccccc1)C1CCC(Cn2... | [
"3d84c22bb6c5ceee178410a4e024840156103895afef9a0993b50c4b60d00c23",
"723f33ebf670588dcb2c8a5ad9e5fc41e45ddd30c2fd1f76df3fbeba43c59d83",
"c506ae920c98e95b2950d01eff24513a89401ddf378b4f5ce7d3cd633a9547e8",
"5e8de29a84c50d1ddfbbc745b98c9294304e9d322fcaf3bdca9038bacb817f7b",
"8a81f3cff5fbd94b9288924d3f14d294169... | 1 |
pubchem:898 | COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC)cc1 | fcbd901dca80e676f4ba4c84f81434843bc04dcd76de7dd80c0fb9145bba8f50 | [
"O=C(Nc1ccccc1)c1nnsc1[S+]([O-])c1ccc(Cl)cc1",
"Cc1ccccc1P(=O)(CO)c1ccccc1C",
"CCC(C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC",
"Cc1cccc(N2CCN(C(=O)CC(NC(=O)c3ccccc3Cl)c3ccccc3)CC2)c1C",
"Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1",
"COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC",
"O=C(NCCc1ccccc1)C1CCC(Cn2... | [
"3d84c22bb6c5ceee178410a4e024840156103895afef9a0993b50c4b60d00c23",
"723f33ebf670588dcb2c8a5ad9e5fc41e45ddd30c2fd1f76df3fbeba43c59d83",
"c506ae920c98e95b2950d01eff24513a89401ddf378b4f5ce7d3cd633a9547e8",
"5e8de29a84c50d1ddfbbc745b98c9294304e9d322fcaf3bdca9038bacb817f7b",
"8a81f3cff5fbd94b9288924d3f14d294169... | 1 |
pubchem:898 | COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC)cc1 | fcbd901dca80e676f4ba4c84f81434843bc04dcd76de7dd80c0fb9145bba8f50 | [
"Cc1nn(C)cc1CNC(=O)c1ccc(Br)o1",
"Cc1cccc(C)c1NC(=O)CSCCO",
"O=C1OCCC1Sc1nnc(-c2cccc(Br)c2)o1",
"O=C(c1ccco1)N1CCN(C(=O)C2CCCc3c2[nH]c2ccc(Cl)cc32)CC1",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(C)oc3C)CC2)cc1",
"Cc1cccc(OCCOCCN2CCNCC2)c1C",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O"
] | [
"379e5afaead0f2929b1eaf66399a68655e5d47f57151c460083fd73693ac981b",
"444b02bc763edf1eff2122140f559d5bdded9ed50ea75f7f787cb819a15b98d5",
"ba447e8093361961b8c21c051ec3b6591dc310aae83d53bef1b0074c494a3da6",
"88b861b389a2ed99528db9e530f9b1131dd795d7564ff02bbf0d6a270da915cc",
"51eb83d86aa298edecb2ce892e81d36eaed... | 1 |
pubchem:898 | O=C(O)c1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCOCC2)cc1 | c41766e62a73c8abbde4e54137dc365ab9d099999ee71d461e8b65f63a78835a | [
"Cc1nn(C)cc1CNC(=O)c1ccc(Br)o1",
"Cc1cccc(C)c1NC(=O)CSCCO",
"O=C1OCCC1Sc1nnc(-c2cccc(Br)c2)o1",
"O=C(c1ccco1)N1CCN(C(=O)C2CCCc3c2[nH]c2ccc(Cl)cc32)CC1",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(C)oc3C)CC2)cc1",
"Cc1cccc(OCCOCCN2CCNCC2)c1C",
"CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccccc2C1=O"
] | [
"379e5afaead0f2929b1eaf66399a68655e5d47f57151c460083fd73693ac981b",
"444b02bc763edf1eff2122140f559d5bdded9ed50ea75f7f787cb819a15b98d5",
"ba447e8093361961b8c21c051ec3b6591dc310aae83d53bef1b0074c494a3da6",
"88b861b389a2ed99528db9e530f9b1131dd795d7564ff02bbf0d6a270da915cc",
"51eb83d86aa298edecb2ce892e81d36eaed... | 1 |
pubchem:898 | O=C(O)c1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCOCC2)cc1 | c41766e62a73c8abbde4e54137dc365ab9d099999ee71d461e8b65f63a78835a | [
"CCC(C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12",
"CC1CCCC(NC(=O)Nc2cccs2)C1C",
"COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C",
"c1ccc(C2=Nc3ccccc3SC2c2nc3ccccc3[nH]2)cc1",
"O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1",
"O=C(NCc1ccco1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O",
"COc1ccc(OC2C(=O)N(c3cc(C)ccc3C)C... | [
"1bd43ef3be22e107944e7cb5a44028c767fb899d76ea5df51a62255c8f402bd0",
"7511d82b616e3812b415db6763365d0ce3ee8000ae8ffdb190895826a7dacf90",
"5cb6e397689b8f64c93d37fc63d539295ba9182ec29be9b8b247e8d9eb626c6c",
"9aba2c5e42bec23fdd65a674518052f31b6dd16f746043def83ecadbcb59afda",
"716c2b4276fbac96956f38feb9cef72fbb1... | 1 |
pubchem:898 | CC(=O)N=C1C(=O)c2ccccc2C(=O)C1N(C)C1CCS(=O)(=O)C1 | 3cc7b7bc4137d98e8eb493f7835d8f48a96268b54b81c133d3e36374fe1e3100 | [
"CCC(C)NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12",
"CC1CCCC(NC(=O)Nc2cccs2)C1C",
"COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C",
"c1ccc(C2=Nc3ccccc3SC2c2nc3ccccc3[nH]2)cc1",
"O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1",
"O=C(NCc1ccco1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O",
"COc1ccc(OC2C(=O)N(c3cc(C)ccc3C)C... | [
"1bd43ef3be22e107944e7cb5a44028c767fb899d76ea5df51a62255c8f402bd0",
"7511d82b616e3812b415db6763365d0ce3ee8000ae8ffdb190895826a7dacf90",
"5cb6e397689b8f64c93d37fc63d539295ba9182ec29be9b8b247e8d9eb626c6c",
"9aba2c5e42bec23fdd65a674518052f31b6dd16f746043def83ecadbcb59afda",
"716c2b4276fbac96956f38feb9cef72fbb1... | 1 |
pubchem:898 | CC(=O)N=C1C(=O)c2ccccc2C(=O)C1N(C)C1CCS(=O)(=O)C1 | 3cc7b7bc4137d98e8eb493f7835d8f48a96268b54b81c133d3e36374fe1e3100 | [
"CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1",
"CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc(C)c1",
"COc1cc(OC)cc(C(=O)NC(C(=O)OCC(N)=O)C(C)C)c1",
"O=C(OC(C(=O)NCc1cccs1)c1ccccc1F)c1ccco1",
"COC(=O)c1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1C",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1",
"CS(=O)(=O)n1nc(OC(=O)c2cccc3cccc... | [
"dd1e1206007b8419df9e8d1cd062afb8a0c2eb30d05501a57e399ca91f3fdb14",
"e32535f94fa046a58c650db92a8edb4f62745ecb0b587b1ea724d018fe29fda7",
"1ab44bb4e492fe8e011ce1c450b56580c062989f38a9143916e5163182f9e52b",
"6569783bb60b9416ca89a449089d074b9580ad93745ac867da968a3d6b747a1c",
"c016ce5ba085a97842194c8de0c9d426ae8... | 1 |
pubchem:898 | Cc1ccc(CSCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 | b9811b5127b8927aa0e8dbae1c49c8311ae8fd04302d0bcb64f6aaffa61e92e4 | [
"CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1",
"CCN(C(=O)c1cc2cc(OC)ccc2oc1=O)c1cccc(C)c1",
"COc1cc(OC)cc(C(=O)NC(C(=O)OCC(N)=O)C(C)C)c1",
"O=C(OC(C(=O)NCc1cccs1)c1ccccc1F)c1ccco1",
"COC(=O)c1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1C",
"CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1",
"CS(=O)(=O)n1nc(OC(=O)c2cccc3cccc... | [
"dd1e1206007b8419df9e8d1cd062afb8a0c2eb30d05501a57e399ca91f3fdb14",
"e32535f94fa046a58c650db92a8edb4f62745ecb0b587b1ea724d018fe29fda7",
"1ab44bb4e492fe8e011ce1c450b56580c062989f38a9143916e5163182f9e52b",
"6569783bb60b9416ca89a449089d074b9580ad93745ac867da968a3d6b747a1c",
"c016ce5ba085a97842194c8de0c9d426ae8... | 1 |
pubchem:898 | Cc1ccc(CSCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 | b9811b5127b8927aa0e8dbae1c49c8311ae8fd04302d0bcb64f6aaffa61e92e4 | [
"Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1",
"CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O",
"COc1ccccc1NS(=O)(=O)N(C)C",
"COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=S",
"CCC1(C)Cc2c(sc3[nH]nnc(=O)c23)CO1",
"CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1",
"O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(... | [
"5d73335efd0d909541cada00cc00a38e72343d54b5d857abfd4ec4fc664c675f",
"c9286973179fb11b66ed742ae42ba1f969f2a1b7e3a5a5f7f76139a31f880ae4",
"edd4d347517f66348f5ead51032b1baf8a5003c8046aac4380dd4153c471be76",
"49dec49e2ef6fcce69c929e64960fb64e060486cf2989f3a688ac18c2462b0b7",
"164674f40deaccb481888637e3a601c1ec0... | 1 |
pubchem:898 | O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(F)cc3)c2O)C2c3ccccc3C=CN12 | 4288a8b96a4bd7a4d59b4bdcee3ef1e7065c599d3ff6bc5d5834a978d8949551 | [
"Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1",
"CCN(CC)CCNC(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O",
"COc1ccccc1NS(=O)(=O)N(C)C",
"COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=S",
"CCC1(C)Cc2c(sc3[nH]nnc(=O)c23)CO1",
"CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1",
"O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(... | [
"5d73335efd0d909541cada00cc00a38e72343d54b5d857abfd4ec4fc664c675f",
"c9286973179fb11b66ed742ae42ba1f969f2a1b7e3a5a5f7f76139a31f880ae4",
"edd4d347517f66348f5ead51032b1baf8a5003c8046aac4380dd4153c471be76",
"49dec49e2ef6fcce69c929e64960fb64e060486cf2989f3a688ac18c2462b0b7",
"164674f40deaccb481888637e3a601c1ec0... | 1 |
pubchem:898 | O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(F)cc3)c2O)C2c3ccccc3C=CN12 | 4288a8b96a4bd7a4d59b4bdcee3ef1e7065c599d3ff6bc5d5834a978d8949551 | [
"CC(=O)Nc1c(C)ccc(CNC(=O)COc2cc(C)ccc2C)c1C",
"C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C",
"O=C(NCC1CCCO1)C1CCCN1C(=O)NC1CCCCC1",
"CCON=C(C)c1c(O)c2ccccc2n(C)c1=O",
"CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N",
"Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2n1",
"COc1ccc(CCNC(=O)c2ccc3nc(-c4... | [
"4fe7ae7bf8ff78bedeb018ac976b293adf21aa71baa9f9be8798aa9806b3649e",
"e25bf159b2c6209b8d5ae1baed6a2b1625a30d11a46c12991de10b2fbd4d1898",
"e28e5df18c3e655e0cf5c236cd43dc68418536162067fcbfb328171315be4f7e",
"c26f205f4529c6d2dae185a95811ef56e2219fa8f7259a88ba08167e6850c66f",
"df455953f56875f89792d23477a2e6e511c... | 1 |
pubchem:898 | Nc1c(NCc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 | f32a13e5bead14df318c8529114a33328c8ac7742c632a10b125ba5a2454f04b | [
"CC(=O)Nc1c(C)ccc(CNC(=O)COc2cc(C)ccc2C)c1C",
"C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C",
"O=C(NCC1CCCO1)C1CCCN1C(=O)NC1CCCCC1",
"CCON=C(C)c1c(O)c2ccccc2n(C)c1=O",
"CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N",
"Cc1cc(C)c2c(=O)[nH]c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2n1",
"COc1ccc(CCNC(=O)c2ccc3nc(-c4... | [
"4fe7ae7bf8ff78bedeb018ac976b293adf21aa71baa9f9be8798aa9806b3649e",
"e25bf159b2c6209b8d5ae1baed6a2b1625a30d11a46c12991de10b2fbd4d1898",
"e28e5df18c3e655e0cf5c236cd43dc68418536162067fcbfb328171315be4f7e",
"c26f205f4529c6d2dae185a95811ef56e2219fa8f7259a88ba08167e6850c66f",
"df455953f56875f89792d23477a2e6e511c... | 1 |
pubchem:898 | Nc1c(NCc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 | f32a13e5bead14df318c8529114a33328c8ac7742c632a10b125ba5a2454f04b | [
"O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1",
"CC(=O)c1ccccc1OC(=O)c1ccco1",
"Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1",
"O=C(NCC1CCCO1)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1",
"Cn1c(NC(=O)Cc2cccs2)cc(=O)n(C)c1=O",
"COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O",
"COc1cccc(NC(=S... | [
"439ef34b7bef99f60be0ae17b662bf59b2370168a0691402cd96a3a614b51714",
"527168d7ac1215f898d77d393c28de49c09f598ea4065f86613cf214ecf2c194",
"d73ee99ba1fc06adc71a6dba785f681238ac9a41883af2f24d0f93e176e66867",
"4550d159291b3573e35ac172f534ce4a11bc5b4d667ed3bd342c68f1455c4341",
"f492f7bad71b36b6032463f9bfe0d241741... | 1 |
pubchem:898 | NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | ddd1bef9998a1cd1373f117d60b39b0b732d7fd20f0189ecf7fe70da74570d06 | [
"O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1",
"CC(=O)c1ccccc1OC(=O)c1ccco1",
"Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1",
"O=C(NCC1CCCO1)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1",
"Cn1c(NC(=O)Cc2cccs2)cc(=O)n(C)c1=O",
"COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O",
"COc1cccc(NC(=S... | [
"439ef34b7bef99f60be0ae17b662bf59b2370168a0691402cd96a3a614b51714",
"527168d7ac1215f898d77d393c28de49c09f598ea4065f86613cf214ecf2c194",
"d73ee99ba1fc06adc71a6dba785f681238ac9a41883af2f24d0f93e176e66867",
"4550d159291b3573e35ac172f534ce4a11bc5b4d667ed3bd342c68f1455c4341",
"f492f7bad71b36b6032463f9bfe0d241741... | 1 |
pubchem:898 | NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | ddd1bef9998a1cd1373f117d60b39b0b732d7fd20f0189ecf7fe70da74570d06 | [
"Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2",
"CCSCCOC(=O)C1C(C)=NC(=O)NC1c1ccccc1",
"CCC1(C)OC(=O)N(CCCn2ccnc2C)C1(C)O",
"COc1ccc(OC)c(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1",
"Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1",
"CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCCOc1ccccc1",
"COc1cc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc(O... | [
"fd49a759eb092f8c86439408ab3aaa9e644202d52c558425410313b469860f89",
"241fbd0ee4e5831a096d28b3834efe490ff69dff549ddec769275a4d7b8ee567",
"9f49b08fa5da58f1732f6f313ea660462513beb9b25f043e6982d06b40f2e59f",
"82ff9c1335a031e05b55cdd4a60e4f8cf99269bdc230e903d159532d3f5bde31",
"aed2edd1d8856181e08e0ece113d2306112... | 1 |
pubchem:898 | COC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1 | 520c50ced2c8dbf8536c60fdefc2d610b04083139e1f5550faa3be94cf7a1ca6 | [
"Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2",
"CCSCCOC(=O)C1C(C)=NC(=O)NC1c1ccccc1",
"CCC1(C)OC(=O)N(CCCn2ccnc2C)C1(C)O",
"COc1ccc(OC)c(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1",
"Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1",
"CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCCOc1ccccc1",
"COc1cc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc(O... | [
"fd49a759eb092f8c86439408ab3aaa9e644202d52c558425410313b469860f89",
"241fbd0ee4e5831a096d28b3834efe490ff69dff549ddec769275a4d7b8ee567",
"9f49b08fa5da58f1732f6f313ea660462513beb9b25f043e6982d06b40f2e59f",
"82ff9c1335a031e05b55cdd4a60e4f8cf99269bdc230e903d159532d3f5bde31",
"aed2edd1d8856181e08e0ece113d2306112... | 1 |
pubchem:898 | COC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1 | 520c50ced2c8dbf8536c60fdefc2d610b04083139e1f5550faa3be94cf7a1ca6 | [
"Cc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)cc2c1",
"O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21",
"Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1",
"CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(F)c2)C1=O",
"COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)nc(OC)n1",
"Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)c... | [
"ed2d40752989e4fa958b089df6942496edcffdf9d8a8f5850a15cc0b2e89c4bd",
"3f383eb8ad9486a83ede7c748c9acc3d6598386a9bca12f3d2eb3414e0873c60",
"5594d0f94b8ffe4415955265f846fddf9749e5eb3c6b9e8c072a57bacee72a9d",
"615167944987a7ff26b84a0ca3bf3a6db6d7fc4337076f6992d15d3aabdb68d6",
"e2215422d2ef074a6dbadb76aa7290db404... | 1 |
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