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:743225 | CC[Sn](Br)(CC)CC | 34cc4a101da2616b1c0e096c8f7ef149567bc24b4c66d49a3dd6363673e1c762 | [
"NC(=O)c1ccc([N+](=O)[O-])cc1",
"COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C",
"Cc1cc(Cc2ccc(N)c(C)c2)ccc1N",
"Cc1ccccn1",
"CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1",
"C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12",
"CCOC(... | [
"b301593dc62dba07e8dc1d659de831a4a387739ad25a8a40a52c7115605a03e8",
"dc5656225fa807ae1b108fc5db5718a8f1a0d78ebf21dca91e24b73641d0a621",
"75851350fc32d696254d0560831ee6cfb197093973622995b38e655d1f7e03fc",
"48762ae38224af77c9e42c847671933dd428be1d725365799528e72e8ff4c50e",
"7a997c50f61daed9ce9f2b8db0d5c83eea8... | 1.265337 |
pubchem:743225 | CC[Sn](Br)(CC)CC | 34cc4a101da2616b1c0e096c8f7ef149567bc24b4c66d49a3dd6363673e1c762 | [
"CCOc1ccc(N=Nc2ccc(/C=C/c3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1",
"CO[Si](CCCNc1ccccc1)(OC)OC",
"CC(C)SCc1ccco1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"CC(C)CCCC(C)CC=O",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CC(C)c1ccc2sc3ccccc3c(=O)c2c1"
] | [
"61f3c9dc8e97a5398a25272681468326ce6a535242964caf47cb122ea7890825",
"d5580f2ca0899a8d768c19f8b4fcd3c082927aa7689609aab2e1c09422bdb69d",
"c39cf0bbfd55079516cb69380c9966f06f859c0351bc5020a63ef119cd30fdcf",
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"27d24f4843918c11c690836d22dd39d5c18... | 1.265337 |
pubchem:743225 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"CCOc1ccc(N=Nc2ccc(/C=C/c3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1",
"CO[Si](CCCNc1ccccc1)(OC)OC",
"CC(C)SCc1ccco1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)N(CCO)CCO",
"CC(C)CCCC(C)CC=O",
"O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"CC(C)c1ccc2sc3ccccc3c(=O)c2c1"
] | [
"61f3c9dc8e97a5398a25272681468326ce6a535242964caf47cb122ea7890825",
"d5580f2ca0899a8d768c19f8b4fcd3c082927aa7689609aab2e1c09422bdb69d",
"c39cf0bbfd55079516cb69380c9966f06f859c0351bc5020a63ef119cd30fdcf",
"beea7e37023706f11e2c473a1cfd268915034878306ba8ed229c8a3bf53cd4dd",
"27d24f4843918c11c690836d22dd39d5c18... | 1.265337 |
pubchem:743225 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"CC(C)(CO)C(O)C(=O)NCCCO",
"NC(=O)CCC(N)C(=O)O",
"O=C(O)c1cccc(C(=O)O)c1",
"N=C(N)N[N+](=O)[O-]",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1"
] | [
"b50c5c800ee5f728c507959c5f2accf4e3cc702e23e636402a18b4ce507e2750",
"1031bf54f4737d4c140b202a1dd14c65f23daf1e7450e30881a9770803091785",
"9c462b9efb20664b4256f70dc302254cef7a1210a7da31533186f1ff43194bd5",
"b92add0d6701bebc9b6654557a69d5d5518c9b817f16929573e4627323993a80",
"833666a8c400b7ad46f00444de9fe00551d... | 1.265337 |
pubchem:743225 | Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | f67e4755924f586a2bf839647f25dd701a28e61596681093ab2da491671299f7 | [
"CC(C)(CO)C(O)C(=O)NCCCO",
"NC(=O)CCC(N)C(=O)O",
"O=C(O)c1cccc(C(=O)O)c1",
"N=C(N)N[N+](=O)[O-]",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21",
"CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O",
"CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1"
] | [
"b50c5c800ee5f728c507959c5f2accf4e3cc702e23e636402a18b4ce507e2750",
"1031bf54f4737d4c140b202a1dd14c65f23daf1e7450e30881a9770803091785",
"9c462b9efb20664b4256f70dc302254cef7a1210a7da31533186f1ff43194bd5",
"b92add0d6701bebc9b6654557a69d5d5518c9b817f16929573e4627323993a80",
"833666a8c400b7ad46f00444de9fe00551d... | 1.264045 |
pubchem:743225 | Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | f67e4755924f586a2bf839647f25dd701a28e61596681093ab2da491671299f7 | [
"O=[N+]([O-])c1cccc(S(=O)(=O)O)c1",
"CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O",
"CCOP(=O)(CN(CCO)CCO)OCC",
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O",
"Cc1coc2ccccc2c1=O",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O"
] | [
"10f65e9c755987c273868a48aa479eec546095c6dae595479d12fc38ab935180",
"96bc7a1615a89d18e7a1ffcc63b29e7f62d5d5906dfb8e62f0103826ce06b6a1",
"d82133b10ede4d134fd53e8ce0919540289b3a02a0f404aafc399e9e65a984a0",
"640e1867764f94cafe2d991b23e1b000681c8619e07309c47eb26888b7938b6e",
"762fafcc8e8c51b7c1b5321b451fc62fb17... | 1.264045 |
pubchem:743225 | CCCCCCCCCCCCCCCCCC[N+](C)(C)C | fc34b7c5fe7aa6240dff3fa2d7666214068db045f65063eefc3db18e2a01dfa4 | [
"O=[N+]([O-])c1cccc(S(=O)(=O)O)c1",
"CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O",
"CCOP(=O)(CN(CCO)CCO)OCC",
"NC(Cc1c[nH]c2ccccc12)C(=O)O",
"Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O",
"Cc1coc2ccccc2c1=O",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O"
] | [
"10f65e9c755987c273868a48aa479eec546095c6dae595479d12fc38ab935180",
"96bc7a1615a89d18e7a1ffcc63b29e7f62d5d5906dfb8e62f0103826ce06b6a1",
"d82133b10ede4d134fd53e8ce0919540289b3a02a0f404aafc399e9e65a984a0",
"640e1867764f94cafe2d991b23e1b000681c8619e07309c47eb26888b7938b6e",
"762fafcc8e8c51b7c1b5321b451fc62fb17... | 1.26362 |
pubchem:743225 | CCCCCCCCCCCCCCCCCC[N+](C)(C)C | fc34b7c5fe7aa6240dff3fa2d7666214068db045f65063eefc3db18e2a01dfa4 | [
"Cc1cc(N)no1",
"CCCCC(CC)C(=O)O",
"Cc1cccc(Br)c1",
"CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1",
"Clc1ccc2ccccc2c1",
"O=C1CCCCCCCCCCC(=O)OCCO1",
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2"
] | [
"7292938006b86fc701acde2750f8307ad247d451201342cb4fa96115195d3dff",
"a5d999932529d58e36136660d21c5e367da598b024a1b76c671ecdb48e885e52",
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"42dfa6592395b026ce18013e48fe98ebec91e06a758a4b4486591abc63cb48d1",
"55b0153978789ab626dbba666fb9229f907... | 1.26362 |
pubchem:743225 | S=c1[nH]cnc2[nH]cnc12 | 8e8ec6a247a18131dafaa5c3d7bfe55c7ba822cc35ca7dd626ec833300c5723d | [
"Cc1cc(N)no1",
"CCCCC(CC)C(=O)O",
"Cc1cccc(Br)c1",
"CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1",
"Clc1ccc2ccccc2c1",
"O=C1CCCCCCCCCCC(=O)OCCO1",
"CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2"
] | [
"7292938006b86fc701acde2750f8307ad247d451201342cb4fa96115195d3dff",
"a5d999932529d58e36136660d21c5e367da598b024a1b76c671ecdb48e885e52",
"8ad60727aecdbfeb1afad3575e00f68b222122d009dac2a1b1d8d78d5d832c9d",
"42dfa6592395b026ce18013e48fe98ebec91e06a758a4b4486591abc63cb48d1",
"55b0153978789ab626dbba666fb9229f907... | 1.262378 |
pubchem:743225 | S=c1[nH]cnc2[nH]cnc12 | 8e8ec6a247a18131dafaa5c3d7bfe55c7ba822cc35ca7dd626ec833300c5723d | [
"CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O",
"CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(... | [
"06384a45b0ba0274fde8b621b9454188ddefc24f840080b31200d675e6f0d301",
"4b5b9d341e4a0643365cf48ebd25f03de4f3e404f6a557f3a7b2099c3b8895e9",
"cbf1d882151e954ba58eae75e2d47e380786c8787ede6744efd3e0d9d6f551a9",
"1a8141c9216dd47b0fdfd9fbc6817d0f329fc6f394491a8101c8dbdb4f1e7ada",
"8fd5ae884616dce609bdd11561ba2d2c61b... | 1.262378 |
pubchem:743225 | Oc1cc2ccccc2c2ccccc12 | 5f299dacf2032db20ca6eebbeee0632afe8f4d7c2960555d6b028b24618f1ede | [
"CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O",
"CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(... | [
"06384a45b0ba0274fde8b621b9454188ddefc24f840080b31200d675e6f0d301",
"4b5b9d341e4a0643365cf48ebd25f03de4f3e404f6a557f3a7b2099c3b8895e9",
"cbf1d882151e954ba58eae75e2d47e380786c8787ede6744efd3e0d9d6f551a9",
"1a8141c9216dd47b0fdfd9fbc6817d0f329fc6f394491a8101c8dbdb4f1e7ada",
"8fd5ae884616dce609bdd11561ba2d2c61b... | 1.262004 |
pubchem:743225 | Oc1cc2ccccc2c2ccccc12 | 5f299dacf2032db20ca6eebbeee0632afe8f4d7c2960555d6b028b24618f1ede | [
"CCN(C=O)CC",
"c1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cc(S(=O)(=O)O)c(N)cc1Cl",
"O=c1[nH]cnc2ccccc12",
"CC(=O)C=CC1=C(C)CCCC1(C)C",
"CCCCCc1ccc(N)cc1",
"Cc1cccc(NC(=S)N(C)C)c1"
] | [
"caacbdebc63ac3f3d0efafc520edf01bdf7ff16fe4709507253e7cba26764602",
"9df0f863ba2c6952d54d8df482ac403e10ee45502179b1a34072ce4e1f9a0927",
"f643e8764186eea994e47f4e68a117c63a472c8674ffd519935d28fd8f6069d2",
"99ebf5718e52240d9bfe679b265cfb44abecefb62b6dfa2392a1848a00f72cfc",
"27ed8e9fd9dac4ce1211d5fc78a8c2ba3e3... | 1.262004 |
pubchem:743225 | O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1 | 64bb4115a783d19bbe6014953ee137b2c0f1394df333d32d3ef657b26a6ae13f | [
"CCN(C=O)CC",
"c1ccc2[nH]c(-c3cscn3)nc2c1",
"Cc1cc(S(=O)(=O)O)c(N)cc1Cl",
"O=c1[nH]cnc2ccccc12",
"CC(=O)C=CC1=C(C)CCCC1(C)C",
"CCCCCc1ccc(N)cc1",
"Cc1cccc(NC(=S)N(C)C)c1"
] | [
"caacbdebc63ac3f3d0efafc520edf01bdf7ff16fe4709507253e7cba26764602",
"9df0f863ba2c6952d54d8df482ac403e10ee45502179b1a34072ce4e1f9a0927",
"f643e8764186eea994e47f4e68a117c63a472c8674ffd519935d28fd8f6069d2",
"99ebf5718e52240d9bfe679b265cfb44abecefb62b6dfa2392a1848a00f72cfc",
"27ed8e9fd9dac4ce1211d5fc78a8c2ba3e3... | 1.262004 |
pubchem:743225 | O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1 | 64bb4115a783d19bbe6014953ee137b2c0f1394df333d32d3ef657b26a6ae13f | [
"CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",
"CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2CC2C(=O)N3C)[C@H](c2ccccc2)N1",
"CCCCC/C=C\\CCC=O",
"CCOc1ccccc1C(N)=O",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br",
"O=C(O)C(O)C(O)C(=O)O",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1"
] | [
"46517e62aee0b803b8aeb6574e0817cc2bd1900276877fc762fead3eb9b45620",
"d9fb08ab0a870fb1e0adfd4129eec450293ba80c7056027121d00d494a9066da",
"936581eb7ead251399e77cfa887f237881805fec6d2798651f372e85ae88e404",
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"68e072b0f3bcce367485905c54ee8027e04... | 1.262004 |
pubchem:743225 | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2 | dfd72bbbe3049ea76dd29d6ed720b01b15581dffdafdafbf4813800615b769a9 | [
"CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",
"CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2CC2C(=O)N3C)[C@H](c2ccccc2)N1",
"CCCCC/C=C\\CCC=O",
"CCOc1ccccc1C(N)=O",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br",
"O=C(O)C(O)C(O)C(=O)O",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1"
] | [
"46517e62aee0b803b8aeb6574e0817cc2bd1900276877fc762fead3eb9b45620",
"d9fb08ab0a870fb1e0adfd4129eec450293ba80c7056027121d00d494a9066da",
"936581eb7ead251399e77cfa887f237881805fec6d2798651f372e85ae88e404",
"56f9164c4a535d3abd3efc617fc21f33d852bf55ee013a23d989f9425300b1b3",
"68e072b0f3bcce367485905c54ee8027e04... | 1.262004 |
pubchem:743225 | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2 | dfd72bbbe3049ea76dd29d6ed720b01b15581dffdafdafbf4813800615b769a9 | [
"CCC(C)(O)CCCC(C)C",
"C=CCc1ccccc1OCC(O)CNC(C)C",
"N#CCC(=O)O",
"NCCCN1CCOCC1",
"CCCCCCCCO",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1"
] | [
"7487dfa27844ae786198eae97da732d9dd5cb5a564ade41a7b0f2816d77dae6d",
"c2554e2004988a7780eb0581b271b87f64aa7ab7fd0e3d6b528597b2216f7894",
"eb29a96b71ea022e4cc9d0903b007cef348b5694490bbcb07eefa8006eabacab",
"ce56cc83b52a65d6622f6a323602d96b20edc123ef97d8901e1c6687b6dd7a5d",
"6c1788a2fe69909d731da86835dcb6cc740... | 1.262004 |
pubchem:743225 | CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | adfb3f3ea1120fa9fb1f09380e9a61dbe46494a1cd176dff85d287d88d02173b | [
"CCC(C)(O)CCCC(C)C",
"C=CCc1ccccc1OCC(O)CNC(C)C",
"N#CCC(=O)O",
"NCCCN1CCOCC1",
"CCCCCCCCO",
"C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1",
"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1"
] | [
"7487dfa27844ae786198eae97da732d9dd5cb5a564ade41a7b0f2816d77dae6d",
"c2554e2004988a7780eb0581b271b87f64aa7ab7fd0e3d6b528597b2216f7894",
"eb29a96b71ea022e4cc9d0903b007cef348b5694490bbcb07eefa8006eabacab",
"ce56cc83b52a65d6622f6a323602d96b20edc123ef97d8901e1c6687b6dd7a5d",
"6c1788a2fe69909d731da86835dcb6cc740... | 1.262002 |
pubchem:743225 | CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | adfb3f3ea1120fa9fb1f09380e9a61dbe46494a1cd176dff85d287d88d02173b | [
"Nc1ccccc1Nc1ccccc1",
"CC1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23",
"C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
"CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"COC(=O)CS",
"Oc1ccc(Oc2ccccc2)cc1",
"O=C(O)... | [
"e1e51cabcc433bfcc5a883346eaa7a28ce3659bbc1f1ac954c72e2d063d666b9",
"c1512fd215af36430f0235e4b83c997c6d5aafac17327832039262daaedb825d",
"1c310808dbe27b5a24a71b3d20e98f73bb0d7ef0a0631c75c99d8293a206c872",
"d2ccae3690d8201b97bf8e41bcce5cca2b0424ae17644dea0f8fc9873aa03946",
"7f1a501369ded05e3b2b3f3561722d4fff8... | 1.262002 |
pubchem:743225 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"Nc1ccccc1Nc1ccccc1",
"CC1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23",
"C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",
"CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"COC(=O)CS",
"Oc1ccc(Oc2ccccc2)cc1",
"O=C(O)... | [
"e1e51cabcc433bfcc5a883346eaa7a28ce3659bbc1f1ac954c72e2d063d666b9",
"c1512fd215af36430f0235e4b83c997c6d5aafac17327832039262daaedb825d",
"1c310808dbe27b5a24a71b3d20e98f73bb0d7ef0a0631c75c99d8293a206c872",
"d2ccae3690d8201b97bf8e41bcce5cca2b0424ae17644dea0f8fc9873aa03946",
"7f1a501369ded05e3b2b3f3561722d4fff8... | 1.260798 |
pubchem:743225 | CN(C)C(=S)S | d8ff7e2c2debcfa5994d6de7768155040e191242fd816cbc45dbbe8f3979c579 | [
"Nc1ccccc1",
"O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O",
"O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1",
"CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21",
"CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1",
"O=C1NC(=O)c2ccccc21",
"Clc1cccc(Cl)c1"
] | [
"21e9e6150c40c85711414c26e90362e12f4a60827a92f99cb2fad08748e20990",
"c335af8ffbdc8509a1f05cf5e33a7df90c5b95c10662558448c4b40de3c46351",
"94ba12d9c0be9441d04501e00eaecd653981eae8cfe3cda82ed4dca75b6aa914",
"4ee1fe374b710c8d6ce6cc652bb871bb00a5823d8622ef5dc8e10f25fc9e821b",
"0688bcdda7866903c8386d4c4727c2289e5... | 1.260798 |
pubchem:743225 | CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F | ba90eac9a1f9f1afe7648afbede466a28b965c5805f7ae84dc33663526004807 | [
"Nc1ccccc1",
"O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O",
"O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1",
"CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21",
"CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1",
"O=C1NC(=O)c2ccccc21",
"Clc1cccc(Cl)c1"
] | [
"21e9e6150c40c85711414c26e90362e12f4a60827a92f99cb2fad08748e20990",
"c335af8ffbdc8509a1f05cf5e33a7df90c5b95c10662558448c4b40de3c46351",
"94ba12d9c0be9441d04501e00eaecd653981eae8cfe3cda82ed4dca75b6aa914",
"4ee1fe374b710c8d6ce6cc652bb871bb00a5823d8622ef5dc8e10f25fc9e821b",
"0688bcdda7866903c8386d4c4727c2289e5... | 1.260337 |
pubchem:743225 | CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F | ba90eac9a1f9f1afe7648afbede466a28b965c5805f7ae84dc33663526004807 | [
"Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1",
"NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12",
"CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=... | [
"227b121d3ee598b9bc33002a83d2ce7aa47d80ec74b716e2ea2365a4d602090a",
"3a17dbd880d3d376012bc14142e80b89b38e9570947a2cae67e238786ad40d01",
"b2bb93b6e021415711447f755fd37f9279dfbe33503353486fb2bf3885b99a30",
"5734fd96540718950c4ab2071c5ba51d25222c86c1f1bef60ec5c3dfe98c0f64",
"a9890075c0af3050928c7cc114364bd4835... | 1.260337 |
pubchem:743225 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | e8a34e84ce5a8423acdf69cf378dbc1dba332166f0a4e9c9199855d645f86305 | [
"Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1",
"NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12",
"CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
"Clc1cc(Cl)c(Cl)c(Cl)c1",
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=... | [
"227b121d3ee598b9bc33002a83d2ce7aa47d80ec74b716e2ea2365a4d602090a",
"3a17dbd880d3d376012bc14142e80b89b38e9570947a2cae67e238786ad40d01",
"b2bb93b6e021415711447f755fd37f9279dfbe33503353486fb2bf3885b99a30",
"5734fd96540718950c4ab2071c5ba51d25222c86c1f1bef60ec5c3dfe98c0f64",
"a9890075c0af3050928c7cc114364bd4835... | 1.25947 |
pubchem:743225 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | e8a34e84ce5a8423acdf69cf378dbc1dba332166f0a4e9c9199855d645f86305 | [
"CCCC[n+]1cccc(C)c1",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1",
"CCCC[n+]1ccccc1",
"N#CN",
"O=C(O)CF",
"N#Cc1ccccc1"
] | [
"7112f6cc549a2fd286cb4866da70382bd2171ecb53721e96dc6e12764a6e94f3",
"325bd91ed5a54cbbe410186861017b375bf5abab665ecc33338eb3f2aab3ffa4",
"db6f02cdca78ae158b983d8647011483de5cf8ebe8523903370daf7b78c7c11d",
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"331c34ee8d1490b85141377632046140e86... | 1.25947 |
pubchem:743225 | Oc1c(C2=CCC(c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O | 59e629348c4218dd339de9bcdde88d416f1eeb70d1a7685904a4e1a6221935ee | [
"CCCC[n+]1cccc(C)c1",
"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI",
"CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1",
"CCCC[n+]1ccccc1",
"N#CN",
"O=C(O)CF",
"N#Cc1ccccc1"
] | [
"7112f6cc549a2fd286cb4866da70382bd2171ecb53721e96dc6e12764a6e94f3",
"325bd91ed5a54cbbe410186861017b375bf5abab665ecc33338eb3f2aab3ffa4",
"db6f02cdca78ae158b983d8647011483de5cf8ebe8523903370daf7b78c7c11d",
"a12c83b0c8ca07f8df0c4e2dd80687d5f78463bd1fb361f9580523988db4d31d",
"331c34ee8d1490b85141377632046140e86... | 1.259045 |
pubchem:743225 | Oc1c(C2=CCC(c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O | 59e629348c4218dd339de9bcdde88d416f1eeb70d1a7685904a4e1a6221935ee | [
"CC(O)CNCC(C)O",
"CCOC(=O)CP(=O)(OCC)OCC",
"CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C",
"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1",
"Cc1[nH]c(C)c(Cl)c(=O)c1Cl",
"CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl"
] | [
"e21e211754b1aeb214a55ea46435c7bd10410a5d699b074ec09e146c189da010",
"7efff1b14b8d9e5416f51895a12b402cd939bfe9184fb4578f8c60cc8faf2184",
"7c0051f7a8e8be157d7cc66657206acad6e088651214c19a4f834fbfbf7c5eeb",
"e6ae2f01aea09752219421e4ef0f36d84ecd27fc1071b6e88600c03630743db2",
"15e276c1099d9650ef511d88ef88d685b43... | 1.259045 |
pubchem:743225 | C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 86eb463bafc622673c467704313437aa26d41b710dcf0da475f1e9d5e79f97a5 | [
"CC(O)CNCC(C)O",
"CCOC(=O)CP(=O)(OCC)OCC",
"CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C",
"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1",
"Cc1[nH]c(C)c(Cl)c(=O)c1Cl",
"CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1",
"O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl"
] | [
"e21e211754b1aeb214a55ea46435c7bd10410a5d699b074ec09e146c189da010",
"7efff1b14b8d9e5416f51895a12b402cd939bfe9184fb4578f8c60cc8faf2184",
"7c0051f7a8e8be157d7cc66657206acad6e088651214c19a4f834fbfbf7c5eeb",
"e6ae2f01aea09752219421e4ef0f36d84ecd27fc1071b6e88600c03630743db2",
"15e276c1099d9650ef511d88ef88d685b43... | 1.258844 |
pubchem:743225 | C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | 86eb463bafc622673c467704313437aa26d41b710dcf0da475f1e9d5e79f97a5 | [
"COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1",
"O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1",
"CCOC(=O)CC(=O)c1ccccc1",
"CC(CC(=O)Cl)CC(C)(C)C",
"CN(CCO)CCO",
"Nc1n[nH]c(=S)[nH]1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1"
] | [
"788867ba7027134a79b4a2e8823c71ce1d408df10336efa07476bcc443f93fa9",
"90490e490f658b23ed3ed0875335330cd2b6fb0919c9aff654be8482598e2621",
"5caccf138217923946883ab5a58a0fb2c51e2b1b45f90687ec375869488c9282",
"6ad388a0f56ec5664bd5623d65b16681356e8d0b93bf24aa3c80c5763a3fe013",
"2a46af83e6380fe73f63bd2d7299687404c... | 1.258844 |
pubchem:743225 | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | 4c852b8b66b7bd3e4e753b5724a4e5d27651e99a41acf888300621c2e3e99ee0 | [
"COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1",
"O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1",
"CCOC(=O)CC(=O)c1ccccc1",
"CC(CC(=O)Cl)CC(C)(C)C",
"CN(CCO)CCO",
"Nc1n[nH]c(=S)[nH]1",
"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1"
] | [
"788867ba7027134a79b4a2e8823c71ce1d408df10336efa07476bcc443f93fa9",
"90490e490f658b23ed3ed0875335330cd2b6fb0919c9aff654be8482598e2621",
"5caccf138217923946883ab5a58a0fb2c51e2b1b45f90687ec375869488c9282",
"6ad388a0f56ec5664bd5623d65b16681356e8d0b93bf24aa3c80c5763a3fe013",
"2a46af83e6380fe73f63bd2d7299687404c... | 1.258695 |
pubchem:743225 | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC | 4c852b8b66b7bd3e4e753b5724a4e5d27651e99a41acf888300621c2e3e99ee0 | [
"CCCCCCCCOc1ccc(C(=O)O)cc1",
"CC1CCC2CC1C2(C)C",
"O=S(=O)(O)OOS(=O)(=O)O",
"CCCCN(CCCC)CCCCCCN(CCCC)CCCC",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"COC(=O)CCC(=O)O",
"BrCCCCBr"
] | [
"2cb8b0540d8b573e63bcd6c0726954a3d52f48c3b6a96da41df1c2c4c1ad294c",
"c549ebe3eb6de86317b7e973515596d39de07951ab2121f881e8fcd69b5d6a1c",
"001782af0f12eed3cd9c78d8468d9cc7b0cf30d30f085a9aaf28cf4e90939619",
"3bd760c2e448ffc95184822bb945de73ed891cf40ce0ec23d076809e7aa5371f",
"38942f2b41ff29e67dcc3cf8d16f99de629... | 1.258695 |
pubchem:743225 | c1cnc2c(c1)ccc1cccnc12 | 0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b | [
"CCCCCCCCOc1ccc(C(=O)O)cc1",
"CC1CCC2CC1C2(C)C",
"O=S(=O)(O)OOS(=O)(=O)O",
"CCCCN(CCCC)CCCCCCN(CCCC)CCCC",
"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1",
"COC(=O)CCC(=O)O",
"BrCCCCBr"
] | [
"2cb8b0540d8b573e63bcd6c0726954a3d52f48c3b6a96da41df1c2c4c1ad294c",
"c549ebe3eb6de86317b7e973515596d39de07951ab2121f881e8fcd69b5d6a1c",
"001782af0f12eed3cd9c78d8468d9cc7b0cf30d30f085a9aaf28cf4e90939619",
"3bd760c2e448ffc95184822bb945de73ed891cf40ce0ec23d076809e7aa5371f",
"38942f2b41ff29e67dcc3cf8d16f99de629... | 1.25867 |
pubchem:743225 | c1cnc2c(c1)ccc1cccnc12 | 0de407e41eb32f1ef3602208289cac1540971d9e44db21a5f598de4603dbd81b | [
"CC1(C)CC(O)CC(C)(C)N1",
"COc1ccc(C(=O)N2CCCC2=O)cc1",
"N#CC(Br)Br",
"CCCCCCCCCCCCN1CCOCC1",
"COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O",
"C/C=C(C)/C=C/C=C(C)C",
"CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1"
] | [
"478d91cccc66af5ecd4fee6fb334dcac4978bf4f1b7068adbfdb0781d92771c6",
"f35c66ae7c876ee6f1674df43206369bfc744dce32e35155877a4a49239948d1",
"f3bcc43bb560eeb803fba4cd444b37cabf1078b1ebf7785209de4dc40aeec09e",
"e3c4cb05449409b5c3da33696e55ee2bd169aa9f8306d145b66984e53d57ad50",
"55b23cfb297356054b8e40d805770b4a756... | 1.25867 |
pubchem:743225 | O=P(O)(O)O | 4332f3bd637634fedbd36bc680c01867e6d25e61190cabd5dad552bc994db074 | [
"CC1(C)CC(O)CC(C)(C)N1",
"COc1ccc(C(=O)N2CCCC2=O)cc1",
"N#CC(Br)Br",
"CCCCCCCCCCCCN1CCOCC1",
"COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O",
"C/C=C(C)/C=C/C=C(C)C",
"CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1"
] | [
"478d91cccc66af5ecd4fee6fb334dcac4978bf4f1b7068adbfdb0781d92771c6",
"f35c66ae7c876ee6f1674df43206369bfc744dce32e35155877a4a49239948d1",
"f3bcc43bb560eeb803fba4cd444b37cabf1078b1ebf7785209de4dc40aeec09e",
"e3c4cb05449409b5c3da33696e55ee2bd169aa9f8306d145b66984e53d57ad50",
"55b23cfb297356054b8e40d805770b4a756... | 1.25867 |
pubchem:743225 | O=P(O)(O)O | 4332f3bd637634fedbd36bc680c01867e6d25e61190cabd5dad552bc994db074 | [
"CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1",
"O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21",
"CCNC(=O)NC(=O)/C(C#N)=N/OC",
"c1ccc(-c2ccc(-c3ccccc3)cc2)cc1",
"COc1ccccc1OCC(O)COC(N)=O",
"CC(=O)OC1CC(C)OC(C)O1",
"CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O"
] | [
"925c9da51194414d3abda1dfe2ce98698f9a3631003f1630b81718df90223d1c",
"c58a116c2999ec25ce071e584ffcfe76b0a18fdcc8a0199f871acf99f2d56377",
"089e0ca298bc76e6fd84e067953fd5c2125aa14b381f91a5a19f5ad47c4a30ea",
"eee78afb54bb95a71d062d210be6922799020c8fb2219344f284fa4984996e6c",
"5219c568bbfa8821805453207ea8aff052b... | 1.25867 |
pubchem:743225 | CCCCCCCCCCCCCC[N+](C)(C)C | 04a3a4caaccb8d22469fb4bb89ea56aceaee64ae62be9d6c3fa1332f91dc84d1 | [
"CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1",
"O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21",
"CCNC(=O)NC(=O)/C(C#N)=N/OC",
"c1ccc(-c2ccc(-c3ccccc3)cc2)cc1",
"COc1ccccc1OCC(O)COC(N)=O",
"CC(=O)OC1CC(C)OC(C)O1",
"CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O"
] | [
"925c9da51194414d3abda1dfe2ce98698f9a3631003f1630b81718df90223d1c",
"c58a116c2999ec25ce071e584ffcfe76b0a18fdcc8a0199f871acf99f2d56377",
"089e0ca298bc76e6fd84e067953fd5c2125aa14b381f91a5a19f5ad47c4a30ea",
"eee78afb54bb95a71d062d210be6922799020c8fb2219344f284fa4984996e6c",
"5219c568bbfa8821805453207ea8aff052b... | 1.257019 |
pubchem:743225 | CCCCCCCCCCCCCC[N+](C)(C)C | 04a3a4caaccb8d22469fb4bb89ea56aceaee64ae62be9d6c3fa1332f91dc84d1 | [
"O=S(=O)(O)C(F)(F)F",
"CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1",
"COc1cc(O)cc(O)c1",
"CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C",
"CCNc1nc(Cl)nc(NC(C)C)n1",
"CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
"CCCCCCCCCCCCCCCCCCOCCO"
] | [
"bc26303cdcb2227a4de023c2bf62e5e172253abfe41cc2c07fc1412ec0ee4559",
"f43ab131d1817ad13087f96eaf5e836336afa3388d986996c562716610252c69",
"a89b46159154069f57dc079f62b18c8ab7b51cc92d649ad74e0d4f26838a9cd6",
"ecb869f81bda6ecb754fad79fa00d3e7c4778b1631c5918b9416c3a33a3fe1df",
"1dad0754d995c20e4852f81401a7e3f9e1b... | 1.257019 |
pubchem:743225 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | ff2eba9112c8b8a0de54154c7434fa1a2e0010fd78b525315e602d1af44488ef | [
"O=S(=O)(O)C(F)(F)F",
"CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1",
"COc1cc(O)cc(O)c1",
"CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C",
"CCNc1nc(Cl)nc(NC(C)C)n1",
"CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",
"CCCCCCCCCCCCCCCCCCOCCO"
] | [
"bc26303cdcb2227a4de023c2bf62e5e172253abfe41cc2c07fc1412ec0ee4559",
"f43ab131d1817ad13087f96eaf5e836336afa3388d986996c562716610252c69",
"a89b46159154069f57dc079f62b18c8ab7b51cc92d649ad74e0d4f26838a9cd6",
"ecb869f81bda6ecb754fad79fa00d3e7c4778b1631c5918b9416c3a33a3fe1df",
"1dad0754d995c20e4852f81401a7e3f9e1b... | 1.256686 |
pubchem:743225 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | ff2eba9112c8b8a0de54154c7434fa1a2e0010fd78b525315e602d1af44488ef | [
"CC#Cc1cc(C)nc(Nc2ccccc2)n1",
"C#CCN[C@@H]1CCc2ccccc21",
"CCSCC",
"O=c1[nH]c2ccccc2o1",
"O=C(C(O)CO)C(O)C(O)CO",
"CN(C)CCc1c[nH]c2cccc(O)c12",
"Cc1ccc(N)cc1N"
] | [
"fef5fa73e7bd947d59745e6826294083a1611071d6d0ae15189c0aef84497329",
"c24f741e87091fc44a065cdbbd824fae1f1a8906be7a58170197e8356e7078b1",
"5c4137a7fae5a66dd72a535471dbb9490f6053b1387aa5ea52ae1ed2c3da8948",
"92b349928b9f40fc47bcebaea7456eff2757c35b9fbc85941bfc28087b34b0ae",
"aee64da0da1f6b4d47d4bccfd3444431768... | 1.256686 |
pubchem:743225 | Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O | 5c02d47ce965bbdced6bc642363358ecaf9fe28af57d09fa609268f94bdc01a7 | [
"CC#Cc1cc(C)nc(Nc2ccccc2)n1",
"C#CCN[C@@H]1CCc2ccccc21",
"CCSCC",
"O=c1[nH]c2ccccc2o1",
"O=C(C(O)CO)C(O)C(O)CO",
"CN(C)CCc1c[nH]c2cccc(O)c12",
"Cc1ccc(N)cc1N"
] | [
"fef5fa73e7bd947d59745e6826294083a1611071d6d0ae15189c0aef84497329",
"c24f741e87091fc44a065cdbbd824fae1f1a8906be7a58170197e8356e7078b1",
"5c4137a7fae5a66dd72a535471dbb9490f6053b1387aa5ea52ae1ed2c3da8948",
"92b349928b9f40fc47bcebaea7456eff2757c35b9fbc85941bfc28087b34b0ae",
"aee64da0da1f6b4d47d4bccfd3444431768... | 1.255711 |
pubchem:743225 | Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O | 5c02d47ce965bbdced6bc642363358ecaf9fe28af57d09fa609268f94bdc01a7 | [
"CCC1(c2ccccc2)C(=O)NCNC1=O",
"CCCCCOC(=O)c1ccc(O)cc1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O",
"CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C",
"CC(C)c1ccc(CO)cc1",
"COC(=O)Nc1nc2ccccc2[nH]1",
"Cc1cccc(S(=O)(=O)O)c1C"
] | [
"6a5af6e5300517aede7f7335867ec96713be430c6dad8dcb0964208450c0510c",
"8e3f94d03eae36295509fd8d9ac7dde093bc62bf516831159ce3f0e64b95a173",
"2abc08b7ae182f739e0698ace8c6f608da4c59b7e635f16155855a0c62482e28",
"ec5a22b37c103e75cbcc76fd67f6205268eeb0fb136eb5a08ab015c622c4cace",
"a3a7614d95e272e5cd45097dac9ab0a30ed... | 1.255711 |
pubchem:743254 | CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(O)=NO)C(C)(C)C | 1208e005872fd6fe00c5786c35027760d77b6c9237d6c07e227b8f6b6c437260 | [
"CCc1ccc(/C=c2\\sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1",
"Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1",
"CC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1",
"COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"Cc1ccccc1CN(c1c... | [
"24d6331a3da052816032534a89bff49209860024f84739d388e75fb32c0a00de",
"6325b272e9e4424d017c91e13c72afa32cbbff74d369d7f2635b0ff27f1a32e7",
"b831a8934d04ef0c82b80c10f7a845ba18b4ee0cd5685a58d84d8a99e4df2584",
"8a0262a3f1a1dad8e4bfc29e7987e617d870cb668b45e951dd2270d9aca33d63",
"141a30cd745a8f1f8e7c9dd2c5c0567c1b1... | 1.323906 |
pubchem:743254 | CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(O)=NO)C(C)(C)C | 1208e005872fd6fe00c5786c35027760d77b6c9237d6c07e227b8f6b6c437260 | [
"COC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1",
"CC(O)(c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1",
"C=CCC(CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)C(CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12",
"CC1(Cc2ccc(C(F)(F)F)o2)C(=O)Nc2cc(-c3ccc(F)cc3F)ccc21",
"CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(CC)Cc1cccc(Br)c1",
"Cc1ccc... | [
"047248cf78de8b69e16b486b07ac7fa78494ad4922ac1bfe56a2759f6e9a09a6",
"ee0a5c31eec64640bfb81aebd184252353188f10f693a65b772cad1f40323b64",
"a15cb57a1221369053922be0ab81486dc0e2884b876305ce84d1a77dddea21fd",
"b160a00853fa483b3b29bcaeb5b4390e491349cf18379c71e018aff36d35715e",
"03d2dc99d414a207229a11df744c60175b4... | 1.323906 |
pubchem:743254 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 | 2acf82e8c4e7169fd8af9f4b44f5d7c60dc200304a58403b3921145fa49aa9ae | [
"COC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1",
"CC(O)(c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1",
"C=CCC(CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)C(CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12",
"CC1(Cc2ccc(C(F)(F)F)o2)C(=O)Nc2cc(-c3ccc(F)cc3F)ccc21",
"CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(CC)Cc1cccc(Br)c1",
"Cc1ccc... | [
"047248cf78de8b69e16b486b07ac7fa78494ad4922ac1bfe56a2759f6e9a09a6",
"ee0a5c31eec64640bfb81aebd184252353188f10f693a65b772cad1f40323b64",
"a15cb57a1221369053922be0ab81486dc0e2884b876305ce84d1a77dddea21fd",
"b160a00853fa483b3b29bcaeb5b4390e491349cf18379c71e018aff36d35715e",
"03d2dc99d414a207229a11df744c60175b4... | 1.269641 |
pubchem:743254 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 | 2acf82e8c4e7169fd8af9f4b44f5d7c60dc200304a58403b3921145fa49aa9ae | [
"CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O",
"CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccc(O)cc2)cc1",
"Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl",
"Cc1cccc(C)c1OCC(O)Cn1c2ccccc2c2ccccc... | [
"9b9034ccb229081657a1a21e10deb295097d6abe5a12aeba70938453e252e85b",
"ac1bcc1ee892a670ebe9149f255be6d2c7a0f3e0bc526c941ae524f2546ca36e",
"3857bda3c14d67314363dc66b9976737d687097765de26c1614e42b6a16c31f1",
"004b4b9aa034068f36a8b1a6bbea680cb220dfb381bd4d03d7a2853655072b3d",
"1605f4422fa01be7d556bcd4a17b63ee922... | 1.269641 |
pubchem:743254 | Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2 | e94bb866f9e745adf6ad48cd07ef7dec7fe41dfb2401ebfdd517b99df3f51403 | [
"CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O",
"CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccc(O)cc2)cc1",
"Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl",
"Cc1cccc(C)c1OCC(O)Cn1c2ccccc2c2ccccc... | [
"9b9034ccb229081657a1a21e10deb295097d6abe5a12aeba70938453e252e85b",
"ac1bcc1ee892a670ebe9149f255be6d2c7a0f3e0bc526c941ae524f2546ca36e",
"3857bda3c14d67314363dc66b9976737d687097765de26c1614e42b6a16c31f1",
"004b4b9aa034068f36a8b1a6bbea680cb220dfb381bd4d03d7a2853655072b3d",
"1605f4422fa01be7d556bcd4a17b63ee922... | 1.260878 |
pubchem:743254 | Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2 | e94bb866f9e745adf6ad48cd07ef7dec7fe41dfb2401ebfdd517b99df3f51403 | [
"N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1",
"CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O",
"CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1",
"N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl",
"O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1",
"COc1cc(C=NO)cc(Br)c1OCc1ccc(Cl)cc1",
"... | [
"63e40b4472bd5c65d47839a9bfd196f92a512db9002da3e21b52e26f099a507a",
"d3aaa6127ac782f162a3440628c7ab92370e7e06d7b897829e443fb42bbfd704",
"11655c9557a9f1f4aa7b0850667d500ed32639aab5c9f04e0ffc03bff1bfa713",
"c09b3cb460154f8082dba634b7266042d1014eeebc7303e4a649064e1a4b09e1",
"ede12f4eb93bcf93dc8412fc1db2ee1b126... | 1.260878 |
pubchem:743254 | Cc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 0f32c3c05d717e348732e6bb668bcf4afae3d883a8a72130b98daea651436252 | [
"N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1",
"CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O",
"CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1",
"N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl",
"O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1",
"COc1cc(C=NO)cc(Br)c1OCc1ccc(Cl)cc1",
"... | [
"63e40b4472bd5c65d47839a9bfd196f92a512db9002da3e21b52e26f099a507a",
"d3aaa6127ac782f162a3440628c7ab92370e7e06d7b897829e443fb42bbfd704",
"11655c9557a9f1f4aa7b0850667d500ed32639aab5c9f04e0ffc03bff1bfa713",
"c09b3cb460154f8082dba634b7266042d1014eeebc7303e4a649064e1a4b09e1",
"ede12f4eb93bcf93dc8412fc1db2ee1b126... | 1.259458 |
pubchem:743254 | Cc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 0f32c3c05d717e348732e6bb668bcf4afae3d883a8a72130b98daea651436252 | [
"C=CCCC(Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1",
"NC(=O)C1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1",
"CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1",
"CCCCCCNC(=O)O[C@H]1Cn2c(=O)n(CCCCCC)c(=O)n2[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O",
... | [
"206d9863330b96a2fde9a77f6de9b186ff492625f82a102d405dfef445a9b85b",
"374429aa4e8e7220de77372755c8321fd849b5be1b16ab7c9db2aa2af0f66ce2",
"23826dbf14f5deceaccb587c3ea9caae71b68f57264c0a032ca140ac30286fcc",
"78604a6184f378931fb422d9ceb6318092b71b92508f41d4665e254af2f075eb",
"db4f14d28802b499ef7cff7e1e67499c4db... | 1.259458 |
pubchem:743254 | C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1 | 8aacd97b4674d447d6984f3562fc6c87d0a9438ce6e3351a7459ddaf858935fe | [
"C=CCCC(Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1",
"NC(=O)C1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1",
"CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1",
"CCCCCCNC(=O)O[C@H]1Cn2c(=O)n(CCCCCC)c(=O)n2[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@]12O",
... | [
"206d9863330b96a2fde9a77f6de9b186ff492625f82a102d405dfef445a9b85b",
"374429aa4e8e7220de77372755c8321fd849b5be1b16ab7c9db2aa2af0f66ce2",
"23826dbf14f5deceaccb587c3ea9caae71b68f57264c0a032ca140ac30286fcc",
"78604a6184f378931fb422d9ceb6318092b71b92508f41d4665e254af2f075eb",
"db4f14d28802b499ef7cff7e1e67499c4db... | 1.258987 |
pubchem:743254 | C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1 | 8aacd97b4674d447d6984f3562fc6c87d0a9438ce6e3351a7459ddaf858935fe | [
"Oc1ccc(C[C@H]2CNC(=S)N2C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1",
"CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O",
"CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1",
"FC(F)(F)c1cc(CCN2C(=S)NC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1",
"OC(CNCC(c1ccc(Cl)... | [
"7cbf7ea20325c23a727933e968a8943f966f69ad8d32114ad327649eb8e867cc",
"5f725df476e4d2c858ccf501f037e77f4efde3b4f0c584ae7d767eee96634d34",
"31eb20428385b60468bbe6347e3a6f578646d79f0a0c58d9c990df5d3eda0fc4",
"daac91ef7c647a49b686de338b87ada44c268e3af6917df575bcf6b2dc17ddfd",
"d924f7f570e156c2c910c5d90ce6a0354c7... | 1.258987 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccc(OC)cc2)c(O)c1 | 17892c8e0628d9e70d454a8995e9cd9b2795233903c263174e833b176d58a038 | [
"Oc1ccc(C[C@H]2CNC(=S)N2C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1",
"CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O",
"CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1",
"FC(F)(F)c1cc(CCN2C(=S)NC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1",
"OC(CNCC(c1ccc(Cl)... | [
"7cbf7ea20325c23a727933e968a8943f966f69ad8d32114ad327649eb8e867cc",
"5f725df476e4d2c858ccf501f037e77f4efde3b4f0c584ae7d767eee96634d34",
"31eb20428385b60468bbe6347e3a6f578646d79f0a0c58d9c990df5d3eda0fc4",
"daac91ef7c647a49b686de338b87ada44c268e3af6917df575bcf6b2dc17ddfd",
"d924f7f570e156c2c910c5d90ce6a0354c7... | 1.258819 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccc(OC)cc2)c(O)c1 | 17892c8e0628d9e70d454a8995e9cd9b2795233903c263174e833b176d58a038 | [
"O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCC(Cc2ccccc2)CC1",
"Cc1cc(C)c2c(=O)n3c(nc2c1)C(Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3",
"O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1",
"Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\\c1cccs1",
"Cc1ccccc1N=C(NOCc1ccc(Cl)cc1Cl)c1nonc1N",
"COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc... | [
"ed6847c9886b9e5e8e8f21d8d43a43d5726287f4f5d76919f8d83c7d6bdfda09",
"699c8c28e34bfd2e51c0e649fb1184d9fd5a35de503e11528ec334a1abb3e874",
"d5042e02dd4636f1c807226a048bf4b3cd4b8243f9235af97edb13fa963ed139",
"cf084c7eaea9b62aaaca8f9143d29ea3da3c29ce738cb11f7c0a87d90ff12fbb",
"6da06beedbee6300607c71699cd36b8b1a4... | 1.258819 |
pubchem:743254 | CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1 | f7e1a266ee97b034e96c65637cd0301e6630437ecb24c088a8c5ce75603e8466 | [
"O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCC(Cc2ccccc2)CC1",
"Cc1cc(C)c2c(=O)n3c(nc2c1)C(Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3",
"O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1",
"Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\\c1cccs1",
"Cc1ccccc1N=C(NOCc1ccc(Cl)cc1Cl)c1nonc1N",
"COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc... | [
"ed6847c9886b9e5e8e8f21d8d43a43d5726287f4f5d76919f8d83c7d6bdfda09",
"699c8c28e34bfd2e51c0e649fb1184d9fd5a35de503e11528ec334a1abb3e874",
"d5042e02dd4636f1c807226a048bf4b3cd4b8243f9235af97edb13fa963ed139",
"cf084c7eaea9b62aaaca8f9143d29ea3da3c29ce738cb11f7c0a87d90ff12fbb",
"6da06beedbee6300607c71699cd36b8b1a4... | 1.258571 |
pubchem:743254 | CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1 | f7e1a266ee97b034e96c65637cd0301e6630437ecb24c088a8c5ce75603e8466 | [
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C",
"CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O... | [
"84f6ff5bfec19137655c60eb93db913fa9519b9003089e7b6cc04bf0e02a525a",
"aebadaaa3355ec8bce76ac03a93a163a90408f00737275a0bad5de21e8c18fb7",
"71699129e1268bf9d3da760acc8f361fc04dba36236af3c3375ad5ebfd49a371",
"8056d05571de003e13f2c19680df82579a6b07648d7e616832a5cadb21e346b6",
"a30dc95e4ddb5bb2c005282bd037a3e6466... | 1.258571 |
pubchem:743254 | COc1ccc(CN([C@H](CO)CC(C)C)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)CC(C)C)cc1 | ee7a1a4775079416e011b3f87333765651132a876a1e968320106b62f579f006 | [
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C",
"CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O... | [
"84f6ff5bfec19137655c60eb93db913fa9519b9003089e7b6cc04bf0e02a525a",
"aebadaaa3355ec8bce76ac03a93a163a90408f00737275a0bad5de21e8c18fb7",
"71699129e1268bf9d3da760acc8f361fc04dba36236af3c3375ad5ebfd49a371",
"8056d05571de003e13f2c19680df82579a6b07648d7e616832a5cadb21e346b6",
"a30dc95e4ddb5bb2c005282bd037a3e6466... | 1.257567 |
pubchem:743254 | COc1ccc(CN([C@H](CO)CC(C)C)S(=O)(=O)N(Cc2ccccc2)[C@H](CO)CC(C)C)cc1 | ee7a1a4775079416e011b3f87333765651132a876a1e968320106b62f579f006 | [
"Cc1ccccc1N=c1sc(CC(=O)Nc2ccc3ccccc3c2)c(O)n1Cc1ccccn1",
"O=[N+]([O-])c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1",
"CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1",
"COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC",
"O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Cl",
"O=C1OCCN1C(=O)C1[C@H](c2ccc([N+](=O)[O... | [
"62d1921da6e8a0be0e4f684521a56a543cda0445794dc870a8bc0cc9cdc8be28",
"414fb0b1ce629d6d11485c7eeaff872c227afe5defc194585690b357e9122455",
"2c20627efccd42d5bdcb004fa1713044ec3b5973eb6f9778914f99c2dbd2d1bf",
"a70c4864b079700e5724c3db1ab10a6675491b9cca7de4c698d570a75cb7755d",
"8f9d318cf0b401aada9b902ea0ffb4f805a... | 1.257567 |
pubchem:743254 | COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1 | 554bab818fb1c6d8b62f0d2fa25d23120080b3c3919d9da37276b6f28e6e01b9 | [
"Cc1ccccc1N=c1sc(CC(=O)Nc2ccc3ccccc3c2)c(O)n1Cc1ccccn1",
"O=[N+]([O-])c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1",
"CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1",
"COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC",
"O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Cl",
"O=C1OCCN1C(=O)C1[C@H](c2ccc([N+](=O)[O... | [
"62d1921da6e8a0be0e4f684521a56a543cda0445794dc870a8bc0cc9cdc8be28",
"414fb0b1ce629d6d11485c7eeaff872c227afe5defc194585690b357e9122455",
"2c20627efccd42d5bdcb004fa1713044ec3b5973eb6f9778914f99c2dbd2d1bf",
"a70c4864b079700e5724c3db1ab10a6675491b9cca7de4c698d570a75cb7755d",
"8f9d318cf0b401aada9b902ea0ffb4f805a... | 1.254687 |
pubchem:743254 | COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1 | 554bab818fb1c6d8b62f0d2fa25d23120080b3c3919d9da37276b6f28e6e01b9 | [
"O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1",
"O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1",
"COc1cc(/C=N/OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OCc1ccccc1",
"O=C1OCCN1C(=O)C1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1",
"O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(OCc2cccc... | [
"3f07e8302a4f535ce9738a73e1991b34c5992e16930db3b86706d975c33a4917",
"08d6f84e175e0296234865b6df7fe6f818cfe95440e6aabbf9487a3de10c7780",
"1d97ccec57f6d3f1e71d0faf604fab3754c73f6e95427da65d3967a21444676d",
"829f248fa241f9c88894d73fbb7f733779b4e956d9ec5f2a6d89eecd4c8d2376",
"15715fb3fc994f9a2cb04bc1848a3ea9977... | 1.254687 |
pubchem:743254 | O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Cl)cc1 | e2830a6350c74c9d4fa57a5566769cd82493a5b0b7e2fd568f66e6aa6d0c9e30 | [
"O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1",
"O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1",
"COc1cc(/C=N/OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OCc1ccccc1",
"O=C1OCCN1C(=O)C1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1",
"O=C(CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(OCc2cccc... | [
"3f07e8302a4f535ce9738a73e1991b34c5992e16930db3b86706d975c33a4917",
"08d6f84e175e0296234865b6df7fe6f818cfe95440e6aabbf9487a3de10c7780",
"1d97ccec57f6d3f1e71d0faf604fab3754c73f6e95427da65d3967a21444676d",
"829f248fa241f9c88894d73fbb7f733779b4e956d9ec5f2a6d89eecd4c8d2376",
"15715fb3fc994f9a2cb04bc1848a3ea9977... | 1.254308 |
pubchem:743254 | O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Cl)cc1 | e2830a6350c74c9d4fa57a5566769cd82493a5b0b7e2fd568f66e6aa6d0c9e30 | [
"Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4Cl)o3)cc2)cc1",
"O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1Cc1ccccc1)CC2",
"O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1",
"C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1",
"CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1... | [
"1201ed58df42fe0a16867bb1ec6d6ac7647e183bacff73d9b77a380c5875c4cb",
"2a8545eab0cb68eaa3178dbab0bcc8e10e35dcbb54789b7086890d0fca924f3d",
"9728432c4ede2bf143c5ca3c484bcb0e2f03f04c840d33a2e69ba5f8081d7afc",
"5adfc82953c87c18a18ef267fbff5492356cb0e5586ce29c6df9a439a2de0e8d",
"195ebeb15e557533c20a16313c6ef910472... | 1.254308 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]ncc2Oc2cccc(OC)c2)c(O)c1 | 8e9f00c4bbf08f1a0b5dcc2a7ec1bae6b3be6650d34e64e5d840b7ab6f22de94 | [
"Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4Cl)o3)cc2)cc1",
"O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1Cc1ccccc1)CC2",
"O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1",
"C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1",
"CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1... | [
"1201ed58df42fe0a16867bb1ec6d6ac7647e183bacff73d9b77a380c5875c4cb",
"2a8545eab0cb68eaa3178dbab0bcc8e10e35dcbb54789b7086890d0fca924f3d",
"9728432c4ede2bf143c5ca3c484bcb0e2f03f04c840d33a2e69ba5f8081d7afc",
"5adfc82953c87c18a18ef267fbff5492356cb0e5586ce29c6df9a439a2de0e8d",
"195ebeb15e557533c20a16313c6ef910472... | 1.254254 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]ncc2Oc2cccc(OC)c2)c(O)c1 | 8e9f00c4bbf08f1a0b5dcc2a7ec1bae6b3be6650d34e64e5d840b7ab6f22de94 | [
"COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1",
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1",
"Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1",
"COc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O",
"CCN(CC)c1ccc(NC(=O)COc2ccccc2C)cc1S(=O... | [
"e5d63b172781d50817283ce2de34a4a2440e6ac6afcc2b034a1247b6c0962386",
"0f6bdee2384b2d0d3385f3c523ef0555652807560c7534d639811db61e28e94d",
"636ad1e67502b637a006c77283e44a2aad76c603581933bb342fc77ef159b6bf",
"0bf46f4bda31bb30158377d844a59c0506681036139109a52e51283b20ac14ad",
"fdb0fc3a3b9bc2a8884bb4deb594f1fd2b4... | 1.254254 |
pubchem:743254 | CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 | ea1f29468e3631dcb96834f5c686e02ab9c04a2862f4e42b6fc78eafc3dfcda9 | [
"COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1",
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1",
"Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1",
"COc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O",
"CCN(CC)c1ccc(NC(=O)COc2ccccc2C)cc1S(=O... | [
"e5d63b172781d50817283ce2de34a4a2440e6ac6afcc2b034a1247b6c0962386",
"0f6bdee2384b2d0d3385f3c523ef0555652807560c7534d639811db61e28e94d",
"636ad1e67502b637a006c77283e44a2aad76c603581933bb342fc77ef159b6bf",
"0bf46f4bda31bb30158377d844a59c0506681036139109a52e51283b20ac14ad",
"fdb0fc3a3b9bc2a8884bb4deb594f1fd2b4... | 1.253998 |
pubchem:743254 | CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 | ea1f29468e3631dcb96834f5c686e02ab9c04a2862f4e42b6fc78eafc3dfcda9 | [
"Cc1cc(C)c(CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c(C)c1",
"COCCN=c1scc(-c2cc(OC)c(OC)c(OC)c2)n1N=Cc1c(C)[nH]c2ccccc12",
"Cc1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1",
"O=C(Cc1sc(=Nc2ccccc2)n(Cc2ccccn2)c1O)Nc1ccc(Br)cc1",
"COc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1",
"NC(=O)C1CC2(CC(c3cccc(NC(... | [
"b3c460a62ee70954193a506cf0a4239dad355bce2fcbc65fc48234d5ab4bf4f3",
"bdae1e09732fa780946d2232cfaea4c2bc4be9d9edc698eead71131c10bffa2f",
"d66f0c54bb3cf5b8960db45dca6df29f7496bdc9ee16e65de1efce11f9636484",
"0a567ad696047869aac80f743b62bc80d10e196a95a1435c3d0ba951c93c03f6",
"22627e00256a72ebc2d32da8573a6ecc702... | 1.253998 |
pubchem:743254 | O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1 | 9fe73daee98916ec3a5e61ea9905ed19c1b0c2d731b396c22310e6b3ee7f34a1 | [
"Cc1cc(C)c(CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c(C)c1",
"COCCN=c1scc(-c2cc(OC)c(OC)c(OC)c2)n1N=Cc1c(C)[nH]c2ccccc12",
"Cc1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1",
"O=C(Cc1sc(=Nc2ccccc2)n(Cc2ccccn2)c1O)Nc1ccc(Br)cc1",
"COc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1",
"NC(=O)C1CC2(CC(c3cccc(NC(... | [
"b3c460a62ee70954193a506cf0a4239dad355bce2fcbc65fc48234d5ab4bf4f3",
"bdae1e09732fa780946d2232cfaea4c2bc4be9d9edc698eead71131c10bffa2f",
"d66f0c54bb3cf5b8960db45dca6df29f7496bdc9ee16e65de1efce11f9636484",
"0a567ad696047869aac80f743b62bc80d10e196a95a1435c3d0ba951c93c03f6",
"22627e00256a72ebc2d32da8573a6ecc702... | 1.253795 |
pubchem:743254 | O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1 | 9fe73daee98916ec3a5e61ea9905ed19c1b0c2d731b396c22310e6b3ee7f34a1 | [
"O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1",
"CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1",
"Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccc(Cl)cc1Cl",
"CC(C)(C)OC(=O)NCCCCC(NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C",
"Cc1cccc(... | [
"a450e2363e5f950edeb1f53ac1e46316cec829731652d8f48c4e57547ba3b3e0",
"8ddeccfbf07aa058474243f9b9b57d0fb8a50d3a3685377e38e7e4a2a4e93939",
"af473e4787b6bc8a02d7920bc87f2432dfb96f6b37f01123e6d26c13728d3537",
"01156e2c1eb953a519792dd3ac2186e73150996ed70fa17c1bfe78013a10b937",
"e8259704df1f8ee28afc7fd180bb7bc9dc5... | 1.253795 |
pubchem:743254 | CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1 | 3eeaeb228f40272c2f842fac4f0c84663ead2f184d6e3f0929ac180460e8f99c | [
"O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1",
"CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1",
"Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccc(Cl)cc1Cl",
"CC(C)(C)OC(=O)NCCCCC(NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C",
"Cc1cccc(... | [
"a450e2363e5f950edeb1f53ac1e46316cec829731652d8f48c4e57547ba3b3e0",
"8ddeccfbf07aa058474243f9b9b57d0fb8a50d3a3685377e38e7e4a2a4e93939",
"af473e4787b6bc8a02d7920bc87f2432dfb96f6b37f01123e6d26c13728d3537",
"01156e2c1eb953a519792dd3ac2186e73150996ed70fa17c1bfe78013a10b937",
"e8259704df1f8ee28afc7fd180bb7bc9dc5... | 1.253742 |
pubchem:743254 | CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1 | 3eeaeb228f40272c2f842fac4f0c84663ead2f184d6e3f0929ac180460e8f99c | [
"O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1",
"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1",
"Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C",
"Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1",
"CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(... | [
"4130a41b182b4721f808b71f69ac8c47b8b2b7745717c46b192e930e6e8d012e",
"12fd3d1986c97819b9d66956408dbc230432fc917b3843e306f069cd8f60443a",
"4a6fa4663f466257b36fd6b7c55cc730a54c73ef489cda14f2fec37e5e01f7fa",
"6d06956235527c8c436570616a38c60f9a833be6907b2131dea206cf07379773",
"826704d0fe46698e2d2012e6c15b6717978... | 1.253742 |
pubchem:743254 | O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)ccc1F | beb064a46a3e81ded4b2be6981c9b828a689f439d385dbd7bf0da75d4751a0ce | [
"O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1",
"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1",
"Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C",
"Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1",
"CN1C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@H]2O[C@@H](CC(... | [
"4130a41b182b4721f808b71f69ac8c47b8b2b7745717c46b192e930e6e8d012e",
"12fd3d1986c97819b9d66956408dbc230432fc917b3843e306f069cd8f60443a",
"4a6fa4663f466257b36fd6b7c55cc730a54c73ef489cda14f2fec37e5e01f7fa",
"6d06956235527c8c436570616a38c60f9a833be6907b2131dea206cf07379773",
"826704d0fe46698e2d2012e6c15b6717978... | 1.253742 |
pubchem:743254 | O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)ccc1F | beb064a46a3e81ded4b2be6981c9b828a689f439d385dbd7bf0da75d4751a0ce | [
"Cc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)C3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1",
"C(=C/c1ccccc1)\\C=N\\Nc1nc2ccccc2s1",
"Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1",
"COc1ccc(-c2[nH]nc(C(F)(F)F)c2-c2cc3ccccc3o2)c(O)c1",
"CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2-c2ccc(Cl)cc2)cc1"... | [
"e4ba0fa109f00abe84e82e0e20f6477e02f832e9aa3dec24e76ecd6a26cd1ac3",
"45856e6065c1727650ac4faa175320b7c887315010b3faf844f698882de2fef2",
"3cc8d6ed5b88cf69e510666102e6290d9df31dc53012e780d45c4b063e3c1496",
"ca8d6ff9066893c68ae61e951bf06746e6fa087d85b12b0edadd8b1fd396b3af",
"c3c9538d14cec3b382b96cb5ae97ac67997... | 1.253742 |
pubchem:743254 | NC(=O)C1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1 | 6f8901b235241c514407d204d9be17c6cf9a2b8f3afb23bad80de94cc324e3b1 | [
"Cc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)C3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1",
"C(=C/c1ccccc1)\\C=N\\Nc1nc2ccccc2s1",
"Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1",
"COc1ccc(-c2[nH]nc(C(F)(F)F)c2-c2cc3ccccc3o2)c(O)c1",
"CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2-c2ccc(Cl)cc2)cc1"... | [
"e4ba0fa109f00abe84e82e0e20f6477e02f832e9aa3dec24e76ecd6a26cd1ac3",
"45856e6065c1727650ac4faa175320b7c887315010b3faf844f698882de2fef2",
"3cc8d6ed5b88cf69e510666102e6290d9df31dc53012e780d45c4b063e3c1496",
"ca8d6ff9066893c68ae61e951bf06746e6fa087d85b12b0edadd8b1fd396b3af",
"c3c9538d14cec3b382b96cb5ae97ac67997... | 1.25374 |
pubchem:743254 | NC(=O)C1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1 | 6f8901b235241c514407d204d9be17c6cf9a2b8f3afb23bad80de94cc324e3b1 | [
"Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C",
"CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cc3ccccc3o2)cs1",
"O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1",
"COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)ccc1N1CCOCC1",
"COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12",... | [
"6e4c36da7c328ed6c8ee29638127859bc8b74d92f114aed1171e0b1f7d76b5fb",
"faa3feeaba5dad8d84d44ce34c6e9ee3bb96ef2af5d569f5d88a1edbd954c0fe",
"abc6f554adc28e346310ce973d76f17a5b2cb1af1dbaed175f0f33276f407507",
"305c3e54221f62759c913df3485b2e785f572481c98d4b8a021214fb9c0ec577",
"8eb99e0d47e31d1a3ed97bdda5585c842ae... | 1.25374 |
pubchem:743254 | Cc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1 | 8ce5dc943cd6b77225cbfde13df75adc6b158a07ada7012fa68cb85b5cac5d1f | [
"Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C",
"CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cc3ccccc3o2)cs1",
"O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1",
"COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)ccc1N1CCOCC1",
"COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12",... | [
"6e4c36da7c328ed6c8ee29638127859bc8b74d92f114aed1171e0b1f7d76b5fb",
"faa3feeaba5dad8d84d44ce34c6e9ee3bb96ef2af5d569f5d88a1edbd954c0fe",
"abc6f554adc28e346310ce973d76f17a5b2cb1af1dbaed175f0f33276f407507",
"305c3e54221f62759c913df3485b2e785f572481c98d4b8a021214fb9c0ec577",
"8eb99e0d47e31d1a3ed97bdda5585c842ae... | 1.25374 |
pubchem:743254 | Cc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1 | 8ce5dc943cd6b77225cbfde13df75adc6b158a07ada7012fa68cb85b5cac5d1f | [
"CCC1COC(C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])=N1",
"COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1",
"COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1",
"O=C(c1ccc(C(O)=NO)cc1)N(C1CCCCC1)C1CCCCC1",
"COc1cc(C(O)c2nc(-c3ccc4ccccc4c3)cs2)ccc1F",
"CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12",
"CCCCCCC... | [
"f9a0a2c4a1b4ce1b0162a816be7616f48c45ae84e2eb7552dcb35c81e58a593c",
"4484ee83717d040ea5b5fabbd8fcace3c3821a2419dd326040ea74b2c3b52992",
"974abda23be94fc0cf8f94d0de5fcaffadaca7a46d2d0bf9b92f16a802a64365",
"2f2642bb715f34b0161959756b2e89238dfe9d5e15f1a089a44f9383d7c836e7",
"d332ccf52c4103e0e49cb96e615d9364541... | 1.25374 |
pubchem:743254 | CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)c(F)c2)c2c[nH]c3ccccc23)cc1 | 49592c580b930e8f31d1a2eb6724b38c58402a7c791c0b0b6c802b4582a1af3c | [
"CCC1COC(C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])=N1",
"COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1",
"COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1",
"O=C(c1ccc(C(O)=NO)cc1)N(C1CCCCC1)C1CCCCC1",
"COc1cc(C(O)c2nc(-c3ccc4ccccc4c3)cs2)ccc1F",
"CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12",
"CCCCCCC... | [
"f9a0a2c4a1b4ce1b0162a816be7616f48c45ae84e2eb7552dcb35c81e58a593c",
"4484ee83717d040ea5b5fabbd8fcace3c3821a2419dd326040ea74b2c3b52992",
"974abda23be94fc0cf8f94d0de5fcaffadaca7a46d2d0bf9b92f16a802a64365",
"2f2642bb715f34b0161959756b2e89238dfe9d5e15f1a089a44f9383d7c836e7",
"d332ccf52c4103e0e49cb96e615d9364541... | 1.25374 |
pubchem:743254 | CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)c(F)c2)c2c[nH]c3ccccc23)cc1 | 49592c580b930e8f31d1a2eb6724b38c58402a7c791c0b0b6c802b4582a1af3c | [
"COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1",
"COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2",
"CSc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1",
"NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1",
"C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1",
"... | [
"ae3d1c7aeb7e48b56cca53f403f27b29449ff3d9f569c384dfc87b64897cc8ca",
"5fb1615f78e6bb79d09a2e45d62dade5839105d2984bfd88805d1023ac30c688",
"34016668e98eeb46c519a859effdd0c3eb4a8432be5e0d6bdfd89265d32778d2",
"b39882aac0ebe4babcc158fa33028890ddd250b6838616aca35e0b8d8ea4986b",
"29bbf0119be5e8eea2a9e66f5d7c1209ba9... | 1.25374 |
pubchem:743254 | Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1 | 917746851cb9b612ea78f03726c6f0d76848c7d70d10a863551e7056c9c6940c | [
"COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1",
"COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2",
"CSc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1",
"NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1",
"C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1",
"... | [
"ae3d1c7aeb7e48b56cca53f403f27b29449ff3d9f569c384dfc87b64897cc8ca",
"5fb1615f78e6bb79d09a2e45d62dade5839105d2984bfd88805d1023ac30c688",
"34016668e98eeb46c519a859effdd0c3eb4a8432be5e0d6bdfd89265d32778d2",
"b39882aac0ebe4babcc158fa33028890ddd250b6838616aca35e0b8d8ea4986b",
"29bbf0119be5e8eea2a9e66f5d7c1209ba9... | 1.253739 |
pubchem:743254 | Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1 | 917746851cb9b612ea78f03726c6f0d76848c7d70d10a863551e7056c9c6940c | [
"CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N",
"COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1",
"CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc([N+](=O)[O-])cc2)cc1",
"COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)cc1Cl"... | [
"41f2a42435940cfc5c7849029962fe8424d1666200c9b42b78049ff7af033696",
"b8382571a87891f0301d6b088361e5e304e83b0dec2bb9da49aae49ae49c35e4",
"c1f5f87fef1c9dcdba7254703a4dc7c95d42af0861c8b78f416bd3e7961c210b",
"b3904eee73b4c7fd92e33ddafe24845aae3b089f7526363c4821b098753e513c",
"07082d1eb2146a5779dd1a8792650ecccb9... | 1.253739 |
pubchem:743254 | S=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCCC1 | 68f36acd71127e220be0d5269afe4b3bd5e574eea7a5c1a46488cebf27b9ca43 | [
"CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N",
"COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1",
"CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc([N+](=O)[O-])cc2)cc1",
"COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)cc1Cl"... | [
"41f2a42435940cfc5c7849029962fe8424d1666200c9b42b78049ff7af033696",
"b8382571a87891f0301d6b088361e5e304e83b0dec2bb9da49aae49ae49c35e4",
"c1f5f87fef1c9dcdba7254703a4dc7c95d42af0861c8b78f416bd3e7961c210b",
"b3904eee73b4c7fd92e33ddafe24845aae3b089f7526363c4821b098753e513c",
"07082d1eb2146a5779dd1a8792650ecccb9... | 1.253739 |
pubchem:743254 | S=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCCC1 | 68f36acd71127e220be0d5269afe4b3bd5e574eea7a5c1a46488cebf27b9ca43 | [
"COc1ccccc1NC(=S)NN=Cc1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12",
"O=C(NCc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1",
"Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc6c(c5)OCCO6)c4[nH]3)CC2)c1",
"CCc1nc2ccc(C(=O)Nc3cccc(OC)c3)cn2c1N(CC)Cc1cccc(Br)c1",
"COCCN=c1scc(-c2cc(OC)ccc2OC)n1N=Cc1c[nH]c2ccccc12... | [
"e5c275cf5661a2658b42562ca30893aa237b032af4763a5b30cbaa184f83988a",
"7f63bbffbaea21468cbd75164d3526d94665ffae283ed79a725ef69e5f6ea9e4",
"20c55718540b7c55fe05cc4631b17f158ed08aba60355481d8e3659b5ad2043b",
"833aceb6934759b7f1de96ca2660c1a66bca427bc9d27e89e9f87b50be612d92",
"9d3dfc943cd32fe729d74adb5cc48677ac1... | 1.253739 |
pubchem:743254 | O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1 | 72f4282d22e69ef588a8c0887ada30f3b65acbb1f134b1288617f5b58b2d6c2d | [
"COc1ccccc1NC(=S)NN=Cc1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12",
"O=C(NCc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1",
"Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc6c(c5)OCCO6)c4[nH]3)CC2)c1",
"CCc1nc2ccc(C(=O)Nc3cccc(OC)c3)cn2c1N(CC)Cc1cccc(Br)c1",
"COCCN=c1scc(-c2cc(OC)ccc2OC)n1N=Cc1c[nH]c2ccccc12... | [
"e5c275cf5661a2658b42562ca30893aa237b032af4763a5b30cbaa184f83988a",
"7f63bbffbaea21468cbd75164d3526d94665ffae283ed79a725ef69e5f6ea9e4",
"20c55718540b7c55fe05cc4631b17f158ed08aba60355481d8e3659b5ad2043b",
"833aceb6934759b7f1de96ca2660c1a66bca427bc9d27e89e9f87b50be612d92",
"9d3dfc943cd32fe729d74adb5cc48677ac1... | 1.253739 |
pubchem:743254 | O=C(NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1 | 72f4282d22e69ef588a8c0887ada30f3b65acbb1f134b1288617f5b58b2d6c2d | [
"O=C(NCCc1nc2ccccc2[nH]1)C(Cc1ccc2c(c1)OCO2)=NC(=O)c1ccc(Cl)cc1Cl",
"C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)N[C@H](CO)Cc1ccccc1",
"COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1",
"O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccs1",
"COc1cc(/C=N/NC(=O)COc2ccc(Cl)... | [
"bdea0043c321787bcbe11a40f8fb4ec1959525cc1e1787a33effb1b2b9d364ad",
"20fb2e6b209bb54987b7ed6d0d3fb13b74a6d82f6fea44abb852ff0da1c5349e",
"2b8d305c0a606b09c0bdf1864e31d185bc5d3c3210444d1daae654a5b708ef90",
"e58521efc2c58f87d6bde8104c4b1a75c2664f74b00965bad8c65ea4449571ef",
"8f4bbb4b0f5a9544cbb1c76f2f92b5e5151... | 1.253739 |
pubchem:743254 | COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)c2COc2ccc3ccccc3c2)cn1 | 5b420edf6b79b220516b22eb4c8be222b7aea721be953845f3a789c8316b3d98 | [
"O=C(NCCc1nc2ccccc2[nH]1)C(Cc1ccc2c(c1)OCO2)=NC(=O)c1ccc(Cl)cc1Cl",
"C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)N[C@H](CO)Cc1ccccc1",
"COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1",
"O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccs1",
"COc1cc(/C=N/NC(=O)COc2ccc(Cl)... | [
"bdea0043c321787bcbe11a40f8fb4ec1959525cc1e1787a33effb1b2b9d364ad",
"20fb2e6b209bb54987b7ed6d0d3fb13b74a6d82f6fea44abb852ff0da1c5349e",
"2b8d305c0a606b09c0bdf1864e31d185bc5d3c3210444d1daae654a5b708ef90",
"e58521efc2c58f87d6bde8104c4b1a75c2664f74b00965bad8c65ea4449571ef",
"8f4bbb4b0f5a9544cbb1c76f2f92b5e5151... | 1.253739 |
pubchem:743254 | COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)c2COc2ccc3ccccc3c2)cn1 | 5b420edf6b79b220516b22eb4c8be222b7aea721be953845f3a789c8316b3d98 | [
"CC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1",
"Cc1ccccc1NC(C)C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1",
"CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccccc2)cc1",
"O=C(N=CNOCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl",
"NC(=O)C1CC2(CC(c3cccc(NC(=O)CC(c4c... | [
"ec03010e2180e588261abb386f304868f10641bdcaf084043f00d3eb5c97412b",
"7c00d4e6e0b0ef2090bac0d1fa1657a1efe7f5ae7708d7de97ab95cc1cb474d1",
"9c81f1e824d206ebd03b91c917f147776bf660fd1462d1951f4e29477216ae21",
"9ba4897a01a1f8e7e835e41325156705da2964a155470e101d22bd6f62598373",
"6197ca769c879c3c4fe1c9f85b4e064d382... | 1.253739 |
pubchem:743254 | COc1ccc(-c2[nH]nc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1C | 5f4d5238696c79101cdd1a3dbc0fa593474031163cc5336ac0151a0f905b67cd | [
"CC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1",
"Cc1ccccc1NC(C)C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1",
"CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccccc2)cc1",
"O=C(N=CNOCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl",
"NC(=O)C1CC2(CC(c3cccc(NC(=O)CC(c4c... | [
"ec03010e2180e588261abb386f304868f10641bdcaf084043f00d3eb5c97412b",
"7c00d4e6e0b0ef2090bac0d1fa1657a1efe7f5ae7708d7de97ab95cc1cb474d1",
"9c81f1e824d206ebd03b91c917f147776bf660fd1462d1951f4e29477216ae21",
"9ba4897a01a1f8e7e835e41325156705da2964a155470e101d22bd6f62598373",
"6197ca769c879c3c4fe1c9f85b4e064d382... | 1.253739 |
pubchem:743254 | COc1ccc(-c2[nH]nc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1C | 5f4d5238696c79101cdd1a3dbc0fa593474031163cc5336ac0151a0f905b67cd | [
"CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)CC2)c([N+](=O)[O-])c1",
"O=C(NCC1CCCO1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1",
"Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1",
"COc1ccc(S(=O)(=O)N2CCC(c3cc(-c4cccc5ccccc45)[nH]n3)CC2)cc1",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](O... | [
"f8bdc21df88d91ff6152d0464217c380360f28931eba9d3ec037dc290f893182",
"4cc4525b46c92cb6fd6d14edcbecbf3f43da92dd3a4649b244b30bc1910913e2",
"be295d702196a5216224de8b20d9e568cecd4121693b56bbb3a48c416f7ae730",
"aba6f09e0404563bf5693ca74056d8b954905b343ef1e64a9e301cea264d0403",
"0f19738dc80c0f9a894fe2297257d972fb2... | 1.253739 |
pubchem:743254 | O=C(OCc1ccc(-c2ccccc2)cc1)c1cccc(O)c1 | 5319fadb3bf5d2672e5008c490fc22f5609136caceba5700363f721df87d2629 | [
"CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)CC2)c([N+](=O)[O-])c1",
"O=C(NCC1CCCO1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1",
"Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1",
"COc1ccc(S(=O)(=O)N2CCC(c3cc(-c4cccc5ccccc45)[nH]n3)CC2)cc1",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](O... | [
"f8bdc21df88d91ff6152d0464217c380360f28931eba9d3ec037dc290f893182",
"4cc4525b46c92cb6fd6d14edcbecbf3f43da92dd3a4649b244b30bc1910913e2",
"be295d702196a5216224de8b20d9e568cecd4121693b56bbb3a48c416f7ae730",
"aba6f09e0404563bf5693ca74056d8b954905b343ef1e64a9e301cea264d0403",
"0f19738dc80c0f9a894fe2297257d972fb2... | 1.253739 |
pubchem:743254 | O=C(OCc1ccc(-c2ccccc2)cc1)c1cccc(O)c1 | 5319fadb3bf5d2672e5008c490fc22f5609136caceba5700363f721df87d2629 | [
"CCCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F",
"Cc1cccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1",
"COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1",
"CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21",
"ON=C(O)c1ccc(OC(F)F)cc1",
"... | [
"5d82451f4181a99b2cc812351b02fd063902b656f6b600fa2dcc9cd55a742b2e",
"086456a59c98d879bf0a0cbc93225c84dfec66bc9f9588b33f76a67baa4da132",
"d6680434fe92fd9875e69c2bdfb8dcda5922a10730398bb365d04f21faa103b0",
"933078ac73192e70e7a8651315c42fa2e28d0ae20cca8082595136bbacef1267",
"e4c2eace0471220df0424c76c19fb82a9d3... | 1.253739 |
pubchem:743254 | Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 | 676397ae03001349c506500004e0435c4ce5fd50e02292e88c087215af859506 | [
"CCCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F",
"Cc1cccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1",
"COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1",
"CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21",
"ON=C(O)c1ccc(OC(F)F)cc1",
"... | [
"5d82451f4181a99b2cc812351b02fd063902b656f6b600fa2dcc9cd55a742b2e",
"086456a59c98d879bf0a0cbc93225c84dfec66bc9f9588b33f76a67baa4da132",
"d6680434fe92fd9875e69c2bdfb8dcda5922a10730398bb365d04f21faa103b0",
"933078ac73192e70e7a8651315c42fa2e28d0ae20cca8082595136bbacef1267",
"e4c2eace0471220df0424c76c19fb82a9d3... | 1.253737 |
pubchem:743254 | Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 | 676397ae03001349c506500004e0435c4ce5fd50e02292e88c087215af859506 | [
"N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1",
"Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl",
"CC1(Cc2ccc(C(F)(F)F)o2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21",
"COc1ccccc1Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1",
"OC(c1ccccc1)(c1nc(-c2ccc(Cl)cc2)cs1)C(F)(F)F",
"Cc1ccc(C(=O)Nc2ccccc2C(=... | [
"ae56fad41aa79b5c3e014d142938672c5dee8445a5025bf8d6b54ef5004a89ac",
"a97f6d4722a13384edcbe6932e695fc25c53eb5f60bd5c0477798c6c89229177",
"5553bf60c00b1310a4f45a55005c87327a2657a5265d84c9700b9e4c27995ee6",
"70fef9d0b6b1e85a1e07a9d1fa3a8023f846e9e45f3b69426fbc381a603fcaa7",
"af9cc2d6307cecf59f4b8557153fbd16c1b... | 1.253737 |
pubchem:743254 | OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21 | 4369468a1dbe4d135d938bd7533bf8ec721013aabc64d1d1546ef4aa831b0670 | [
"N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1",
"Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)Nc1ccccc1Cl",
"CC1(Cc2ccc(C(F)(F)F)o2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21",
"COc1ccccc1Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1",
"OC(c1ccccc1)(c1nc(-c2ccc(Cl)cc2)cs1)C(F)(F)F",
"Cc1ccc(C(=O)Nc2ccccc2C(=... | [
"ae56fad41aa79b5c3e014d142938672c5dee8445a5025bf8d6b54ef5004a89ac",
"a97f6d4722a13384edcbe6932e695fc25c53eb5f60bd5c0477798c6c89229177",
"5553bf60c00b1310a4f45a55005c87327a2657a5265d84c9700b9e4c27995ee6",
"70fef9d0b6b1e85a1e07a9d1fa3a8023f846e9e45f3b69426fbc381a603fcaa7",
"af9cc2d6307cecf59f4b8557153fbd16c1b... | 1.253735 |
pubchem:743254 | OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21 | 4369468a1dbe4d135d938bd7533bf8ec721013aabc64d1d1546ef4aa831b0670 | [
"CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1",
"CCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O",
"CCc1ccc(/C=c2\\sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1",
"Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1",
"CC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1",
"COc1ccc(S(=O)(=... | [
"5a92468d7fb8f5cc89b50e70a5309d766a9e08fd7c3c31bd6adaefbb36682047",
"0ce2c46c3f62bf44cacb7ec70e5abe9a9e2b8368d0fb82ef89f1a639b7d4ef7a",
"24d6331a3da052816032534a89bff49209860024f84739d388e75fb32c0a00de",
"6325b272e9e4424d017c91e13c72afa32cbbff74d369d7f2635b0ff27f1a32e7",
"b831a8934d04ef0c82b80c10f7a845ba18b... | 1.253735 |
pubchem:743254 | COc1ccccc1NC(=O)c1c(Nc2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2)c1N | f4e760ec0cc174e931d9abb9d78c09930978dea4e75072824c50d6deb85adf78 | [
"CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1",
"CCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O",
"CCc1ccc(/C=c2\\sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1",
"Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1",
"CC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1",
"COc1ccc(S(=O)(=... | [
"5a92468d7fb8f5cc89b50e70a5309d766a9e08fd7c3c31bd6adaefbb36682047",
"0ce2c46c3f62bf44cacb7ec70e5abe9a9e2b8368d0fb82ef89f1a639b7d4ef7a",
"24d6331a3da052816032534a89bff49209860024f84739d388e75fb32c0a00de",
"6325b272e9e4424d017c91e13c72afa32cbbff74d369d7f2635b0ff27f1a32e7",
"b831a8934d04ef0c82b80c10f7a845ba18b... | 1.253735 |
pubchem:743254 | COc1ccccc1NC(=O)c1c(Nc2ccccc2C)sc(C(=O)Nc2cccc(Cl)c2)c1N | f4e760ec0cc174e931d9abb9d78c09930978dea4e75072824c50d6deb85adf78 | [
"O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1",
"COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1",
"COC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1",
"CC(O)(c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1",
"C=CCC(CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)C(CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12",
"CC1(Cc2ccc(C(F... | [
"54bf05c9ef752c5c8956efb52ad8288b73eec3e2dff3a95acc233aeed6c25cc6",
"6149319652e92ae1dafab201bacc8684d7fa850891cb2781ca83fd83afd9cae0",
"047248cf78de8b69e16b486b07ac7fa78494ad4922ac1bfe56a2759f6e9a09a6",
"ee0a5c31eec64640bfb81aebd184252353188f10f693a65b772cad1f40323b64",
"a15cb57a1221369053922be0ab81486dc0e... | 1.253735 |
pubchem:743254 | OC(c1ccccc1)(c1nc(-c2ccc3c(c2)OCO3)cs1)C(F)(F)F | a08097087acdda3874ebae7dec23aa30613f61abd9d55aec44f545bcc3d921d8 | [
"O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1",
"COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1",
"COC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1",
"CC(O)(c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1",
"C=CCC(CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)C(CC=C)Cc1ccc(F)cc1)Cc1c[nH]c2ccccc12",
"CC1(Cc2ccc(C(F... | [
"54bf05c9ef752c5c8956efb52ad8288b73eec3e2dff3a95acc233aeed6c25cc6",
"6149319652e92ae1dafab201bacc8684d7fa850891cb2781ca83fd83afd9cae0",
"047248cf78de8b69e16b486b07ac7fa78494ad4922ac1bfe56a2759f6e9a09a6",
"ee0a5c31eec64640bfb81aebd184252353188f10f693a65b772cad1f40323b64",
"a15cb57a1221369053922be0ab81486dc0e... | 1.253735 |
pubchem:743254 | OC(c1ccccc1)(c1nc(-c2ccc3c(c2)OCO3)cs1)C(F)(F)F | a08097087acdda3874ebae7dec23aa30613f61abd9d55aec44f545bcc3d921d8 | [
"Cc1cccc2cc(CN(Cc3ccco3)C(=O)Nc3cccc(C#N)c3)c(Cl)nc12",
"CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)sc(C)c1C",
"CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O",
"CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C... | [
"537bfa3ddbc4bf8aae99f4970cdbd6ff9139250facb81bd78219ef155e0836a8",
"149e1492f985a5edd355c89f31ccd01826bc5ecd58e03f077c77f48a1e58dfa5",
"9b9034ccb229081657a1a21e10deb295097d6abe5a12aeba70938453e252e85b",
"ac1bcc1ee892a670ebe9149f255be6d2c7a0f3e0bc526c941ae524f2546ca36e",
"3857bda3c14d67314363dc66b9976737d68... | 1.253735 |
pubchem:743254 | Oc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1 | 0090d0a29fb62678101b5106df6eb694ec0f7af296d6327d991b0a1a46354022 | [
"Cc1cccc2cc(CN(Cc3ccco3)C(=O)Nc3cccc(C#N)c3)c(Cl)nc12",
"CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)sc(C)c1C",
"CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O",
"CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C... | [
"537bfa3ddbc4bf8aae99f4970cdbd6ff9139250facb81bd78219ef155e0836a8",
"149e1492f985a5edd355c89f31ccd01826bc5ecd58e03f077c77f48a1e58dfa5",
"9b9034ccb229081657a1a21e10deb295097d6abe5a12aeba70938453e252e85b",
"ac1bcc1ee892a670ebe9149f255be6d2c7a0f3e0bc526c941ae524f2546ca36e",
"3857bda3c14d67314363dc66b9976737d68... | 1.253733 |
pubchem:743254 | Oc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1 | 0090d0a29fb62678101b5106df6eb694ec0f7af296d6327d991b0a1a46354022 | [
"CCOC(=O)c1c(CSc2ccc(C)cc2)oc2ccc(O)cc12",
"Oc1ccc(Cl)cc1-c1cc(-c2cccc(Br)c2)[nH]n1",
"N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1",
"CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O",
"CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1",
"N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl",
"O=C(... | [
"37b5f8452709cf15580d9e2ae2ef6aba96df4e1c34bc8dec31e9c4dedd3a33d2",
"5a444d82213a9fe611346c0b6e3cf4b9edd1162975e69e837c3c06f53b149521",
"63e40b4472bd5c65d47839a9bfd196f92a512db9002da3e21b52e26f099a507a",
"d3aaa6127ac782f162a3440628c7ab92370e7e06d7b897829e443fb42bbfd704",
"11655c9557a9f1f4aa7b0850667d500ed32... | 1.253733 |
pubchem:743254 | Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)NCCc1c[nH]c2ccccc12 | d4fcf9d97fb7e9bbfe08bbf76d3a5659f161c7dea7375a6916271115ba270236 | [
"CCOC(=O)c1c(CSc2ccc(C)cc2)oc2ccc(O)cc12",
"Oc1ccc(Cl)cc1-c1cc(-c2cccc(Br)c2)[nH]n1",
"N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1",
"CCCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2ccccc2c1=O",
"CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1",
"N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl",
"O=C(... | [
"37b5f8452709cf15580d9e2ae2ef6aba96df4e1c34bc8dec31e9c4dedd3a33d2",
"5a444d82213a9fe611346c0b6e3cf4b9edd1162975e69e837c3c06f53b149521",
"63e40b4472bd5c65d47839a9bfd196f92a512db9002da3e21b52e26f099a507a",
"d3aaa6127ac782f162a3440628c7ab92370e7e06d7b897829e443fb42bbfd704",
"11655c9557a9f1f4aa7b0850667d500ed32... | 1.253729 |
pubchem:743254 | Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)NCCc1c[nH]c2ccccc12 | d4fcf9d97fb7e9bbfe08bbf76d3a5659f161c7dea7375a6916271115ba270236 | [
"COc1cc(C=NO)cc(Br)c1OCc1ccc(Cl)cc1",
"FC(F)(F)c1cccc(NC(=S)NCC2COc3ccccc3O2)c1",
"C=CCCC(Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1",
"NC(=O)C1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1",
"CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1",
"C... | [
"1a1b3154460fefb23740a464ea1f651398c894445336caf2ef79168a53d757c6",
"40d07ffc171b6420b4cbd1200c33834251b7bec16c2768be3cdbeb30460905a2",
"206d9863330b96a2fde9a77f6de9b186ff492625f82a102d405dfef445a9b85b",
"374429aa4e8e7220de77372755c8321fd849b5be1b16ab7c9db2aa2af0f66ce2",
"23826dbf14f5deceaccb587c3ea9caae71b... | 1.253729 |
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