D Att. 2_List of Compounds_smiles.xlsx
XLSX spreadsheet 14 KB Posted
- Solicitation number
- 75N95022Q00363
About this file
This document contains a federal contract solicitation seeking a library of small molecule compounds for the National Center for Advancing Translational Sciences (NCATS) at the National Institutes of Health (NIH). The solicitation requests a specific library of compounds listed in an attachment, including the compounds' names, CAS numbers, quantities required, and SMILES representations. The library will increase the diversity of NCATS' chemical collections and support medicinal chemistry efforts. All compounds must be manufactured by a single vendor but synthesis work may be subcontracted if purity and characteristic standards are met. The solicitation is issued by the Department of Health and Human Services National Institutes of Health National Institute on Drug Abuse.
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Sheet1
| Compound name | CAS# | Inchi Key | SMILES |
| Artilide fumarate | 133267-20-6 | UAARDOOBGJGDJV-LJQANCHMSA-N | CCCCN(CCCC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O |
| Axelopran | 949904-48-7 (free base) | ATLYLVPZNWDJBW-KIHHCIJBSA-N | c1cc(cc(c1)C(=O)N)[C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC4CCCCC4)C(=O)[C@H](CO)O |
| Axitirome | 156740-57-7 | FUBBWDWIGBTUPQ-UHFFFAOYSA-N | CCOC(=O)C(=O)NC1=CC(=C(C(=C1)C)OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C |
| Beloxepin | 135928-30-2 | RPMDQAYGQBREBS-LPHOPBHVSA-N | CC1=C2C(=CC=C1)C3CN(CCC3(C4=CC=CC=C4O2)O)C |
| Budiodarone | 335148-45-3 (free base) | ZXOSVKYCXLTVGS-KRWDZBQOSA-N | CCC(C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I |
| Valomaciclovir stearate | 195156-77-5 | ACBSZTQIFTYFGH-IAPPQJPRSA-N | CCCCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)C)N)CN1C=NC2=C1NC(=NC2=O)N |
| BI-44370 | 866086-05-7 | HTLWMOKBJQKDIJ-WJOKGBTCSA-N | CC1=CC(=CC(=C1O)C)CC(C(=O)N2CCC(CC2)N3CCOCC3)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O |
| alentemol | 112891-97-1 | TWUJBHBRYYTEDL-UHFFFAOYSA-N | CCCN(CCC)C1CC2=CC=CC3=CC(=CC(=C23)C1)O |
| Atigliflozin | 647834-15-9 | BUXGTLNOWLNUKF-SOVHRIKKSA-N | COC1=CC=C(C=C1)CC2=C(C=CS2)OC3C(C(C(C(O3)CO)O)O)O |
| Befiperide | 100927-14-8 | XZHMFCUWVDUYBV-UHFFFAOYSA-N | CC(C)C1=CC=C(C=C1)C(=O)N(C)CCN2CCN(CC2)C3=CC=CC4=C3OC=C4 |
| apadoline | 135003-30-4 | KXMAIWXPZGQNCR-QGZVFWFLSA-N | CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4 |
| Avitriptan | 151140-96-4 (free base) | WRZVGHXUPBWIOO-UHFFFAOYSA-N | CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC |
| AZD-0328 | 220099-91-2 | OCKIPDMKGPYYJS-ZDUSSCGKSA-N | C1CN2CCC1[C@@]3(C2)Cc4cccnc4O3 |
| Adekalant tartrate | 227940-00-3 | FFDOXSIZJSGXOQ-OTWHNJEPSA-N | CC(C)(C)OC(=O)N1CC2CC(C1)CN(C2)CC(COC3=CC=C(C=C3)C#N)O |
| AZD-2207 | 866598-45-0 | GNYWBETUYIZBHL-CQSZACIVSA-P | CC(C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=[N+]2O)NCC(C3=CC=CC=[N+]3O)(F)F)Cl |
| A33903 | 70890-53-8 | MMXSDWJOQSEPSM-UHFFFAOYSA-N | CC(=O)NC1C(=O)NC2=CC=CC=C2C(=N1)C3=CC=CC=C3 |
| alifedrine HCl | 72913-80-5 | UEELVIXXTBPOCF-KSSFIOAISA-N | CC(C(C1=CC=CC=C1)O)NCCC(=O)C2CCCCC2 |
| Azalanstat HCl | 143484-82-6 | VYNIUBZKEWJOJP-UNMCSNQZSA-N | C1C(OC(O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N |
| Berupipam | 150490-85-0 | DIKLCFJDIZFAOM-INIZCTEOSA-N | CN1CCC2=CC(=C(C=C2C(C1)C3=CC(=CC4=C3OCC4)Br)O)Cl |
| Adaprolol maleate | 121009-31-2 | IPGLIOFIFLXLKR-UHFFFAOYSA-N | CC(C)NCC(COC1=CC=C(C=C1)CC(=O)OCCC23CC4CC(C2)CC(C4)C3)O |
| Asobamast | 104777-03-9 | IKYTUOHXXXPNOG-UHFFFAOYSA-N | CCOCCOC(=O)C(=O)NC1=NC(=CS1)C2=CC(=NO2)C |
| Bisaramil HCl | 96480-44-3 | PMCPYLGCPSNSLS-FOLVSLTJSA-N | CCN1C[C@H]2CN(C)C[C@@H](C1)[C@H]2OC(=O)c3ccc(Cl)cc3 |
| abp-700 | 1446482-29-6 | DRAFVCKNYNQOKR-GFCCVEGCSA-N | CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC3(CC3)C(=O)OC |
| agn-201904 | 651729-53-2 | PPCGSVWOZKNPCX-UHFFFAOYSA-N | CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2S(=O)(=O)C4=CC=C(C=C4)OCC(=O)O)C=CC(=C3)OC |
| Asulacrine free base | 80841-47-0 (free base) | TWHSQQYCDVSBRK-UHFFFAOYSA-N | CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NC)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC |
| Atibeprone | 153420-96-3 | HQTNJPCZUQAYAB-UHFFFAOYSA-N | CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C |
| Belfosdil | 103486-79-9 | QTBMDDQRDDABNC-UHFFFAOYSA-N | CCCCOP(=O)(CC(CCOC1=CC=CC=C1)CP(=O)(OCCCC)OCCCC)OCCCC |
| BMS-223131 | 275375-69-4 | QESHSZWKJULSAR-UHFFFAOYSA-N | C1=CC2=C(C=C1C(F)(F)F)C(=C(C(=O)N2)CCO)C3=C(C=CC(=C3)Cl)O |
| Vaneprim | 81523-49-1 | HCHKZQYFQOONNE-UHFFFAOYSA-N | CCOC1=C(C=CC(=C1)C(NC2=NC=C(C(=N2)N)CC3=CC(=C(C(=C3)OC)OC)OC)S(=O)(=O)O)O |
| Batanopride | 102670-46-2 | ZYOJXUNLLOBURP-UHFFFAOYSA-N | CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC(C)C(=O)C)N)Cl |
| Bromofosfamide | 104149-14-6 | ZJVAVRRLTFVZIP-UHFFFAOYSA-N | C1CN(P(=O)(OC1)NCCBr)CCCl |
| P552-02 | 587879-32-1 | NTRKMGDUWYBLMS-UHFFFAOYSA-N | C1=CC(=CC=C1CCCCN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)OCC(CO)O |
| Aroplatin | 114488-24-3 | PZAQDVNYNJBUTM-BLUNCNMSSA-L | CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].C1CCC(C(C1)N)N.[Pt+2] |
| AZD-1386 | 942937-80-6 | FPGNKXCEPARJDI-ZDUSSCGKSA-N | CC(C1=CC=C(C=C1)C(C)(C)C)NC(=O)CN2C=NC3=C2C(=C(C=C3)F)F |
| Bemitradine | 88133-11-3 | OZSPQIXKOVJJGE-UHFFFAOYSA-N | CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3 |
| NU-3 | 403717-06-6 | ZXQBUNYVGNOEBQ-ARFHVFGLSA-N | CCCCOP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC |
| aftobetin | 1208971-05-4 | NRZNTGUFHSJBTD-HKOYGPOVSA-N | COCCOCCOCCOC(=O)C(=CC1=CC2=C(C=C1)C=C(C=C2)N3CCCCC3)C#N |
| agg-523 | 920289-29-8 | JWQMTWCFNZSLNR-DEOSSOPVSA-N | CC(C)(CC1=CC=C(C=C1)F)NC(=O)C(CCC(=O)O)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3 |
| anaxirone | 77658-97-0 | ZTXDHEQQZVFGPK-UHFFFAOYSA-N | C1C(O1)CN2C(=O)N(N(C2=O)CC3CO3)CC4CO4 |
| Bisnafide | 144849-63-8 (free base) | PXBZKHOQHTVCSQ-QZTJIDSGSA-N | CC(CNCCNCC(C)N1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-])N4C(=O)C5=CC=CC6=CC(=CC(=C65)C4=O)[N+](=O)[O-] |
| AZD-8418 | 1198309-73-7 | MCPBSUCAISQZQK-JTQLQIEISA-N | CC(C1CC1)N2CC3=C(C2=O)C(=CC(=C3)C4=CC(=NO4)C(=O)N(C)C)Cl |
| abaperidone | 183849-43-6 | ICAXEUYZCLRXKY-UHFFFAOYSA-N | C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC5=C(C=C4)C(=O)C(=CO5)CO |
| alt-2074 | 173026-17-0 | FXRYWOJYVGJZLE-UHFFFAOYSA-N | CC1(CN[Se]C2=CC=CC=C21)C |
| Bemoradan | 112018-01-6 | XZPGINPFWXLYNW-UHFFFAOYSA-N | CC1CC(=O)NN=C1C2=CC3=C(C=C2)NC(=O)CO3 |
| Bimakalim | 117545-11-6 | JTVSKASWNROQQF-UHFFFAOYSA-N | CC1(C=C(C2=C(O1)C=CC(=C2)C#N)N3C=CC=CC3=O)C |
| AZD1446 tosylate | 938789-11-7 | GTUIQNHJSXQMKW-UHFFFAOYSA-N, GTUIQNHJSXQMKW-HTQZYQBOSA-N | C1C2CN(CC2CN1)C(=O)C3=CC=C(O3)Cl |
| AZD-6703 | 851845-37-9 (free base) | ZMAZXHICVRYLQN-UHFFFAOYSA-N | CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C=NC4=C(C3=O)C=C(C=C4)N5CCN(CC5)C |
| Butantrone | 75464-11-8 | AHZXFRRDQXXPJD-UHFFFAOYSA-N | CCCC(=O)C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O |
| abt-925 | 220519-06-2 | KXVAICSRMHXLJN-UHFFFAOYSA-N | CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F |
| an-2898 | 906673-33-4 | UBMGTTRDNUKZMT-UHFFFAOYSA-N | B1(C2=C(CO1)C=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N)O |
| Atocalcitol | 302904-82-1 | CFIFSLBCJAXYTC-FJLAUVHZSA-N | CC(COCC1=CC(=CC=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
| AZD-8848 | 866269-28-5 (free base) | FEFIBEHSXLKJGI-UHFFFAOYSA-N | CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CCCN(CCCN3CCOCC3)CC4=CC=CC(=C4)CC(=O)OC)N |
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