drug stringlengths 4 45 | canonical_smiles stringlengths 9 212 ⌀ | inchikey_full stringlengths 27 27 ⌀ | inchikey_skeleton stringlengths 14 14 ⌀ | in_tahoe bool 1
class | in_jump_cpg0016 bool 2
classes | in_rxrx3_core bool 2
classes | in_jt1_treatment bool 2
classes | in_jt1_poscon bool 2
classes |
|---|---|---|---|---|---|---|---|---|
Talc | [OH-].[OH-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[Mg+2].[Mg+2].[Mg+2] | QLQXSZZVUVMFHZ-UHFFFAOYSA-L | QLQXSZZVUVMFHZ | true | false | false | false | false |
Bortezomib | B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O | GXJABQQUPOEUTA-UHFFFAOYSA-N | GXJABQQUPOEUTA | true | false | true | false | false |
Ixazomib | B(C(CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O | MXAYKZJJDUDWDS-UHFFFAOYSA-N | MXAYKZJJDUDWDS | true | true | true | false | false |
Ixazomib citrate | B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl | MBOMYENWWXQSNW-UHFFFAOYSA-N | MBOMYENWWXQSNW | true | true | false | false | false |
Lactate (calcium) | C.CC(C(=O)[O-])O.[Ca+2] | HPWUZBSOVQMJHM-UHFFFAOYSA-M | HPWUZBSOVQMJHM | true | false | false | false | false |
Bisoprolol (hemifumarate) | C.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)O)C(=O)O | UWNAFIQLILKMCZ-UHFFFAOYSA-N | UWNAFIQLILKMCZ | true | false | false | false | false |
Fumaric acid | C(=CC(=O)O)C(=O)O | VZCYOOQTPOCHFL-UHFFFAOYSA-N | VZCYOOQTPOCHFL | true | true | false | false | false |
Hydroxyurea | C(=O)(N)NO | VSNHCAURESNICA-UHFFFAOYSA-N | VSNHCAURESNICA | true | true | true | false | false |
L-Eflornithine (monohydrochloride) | C(CC(C(F)F)(C(=O)O)N)CN.Cl | VKDGNNYJFSHYKD-UHFFFAOYSA-N | VKDGNNYJFSHYKD | true | false | false | false | false |
Cysteamine (hydrochloride) | C(CS)N.Cl | OGMADIBCHLQMIP-UHFFFAOYSA-N | OGMADIBCHLQMIP | true | false | false | false | false |
Darinaparsin | C[As](C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N | JGDXFQORBMPJGR-UHFFFAOYSA-N | JGDXFQORBMPJGR | true | false | false | false | false |
Entecavir (monohydrate) | C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N.O | YXPVEXCTPGULBZ-UHFFFAOYSA-N | YXPVEXCTPGULBZ | true | false | false | false | false |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | POJWUDADGALRAB-UHFFFAOYSA-N | POJWUDADGALRAB | true | false | true | false | false |
5-Fluorouracil | C1=C(C(=O)NC(=O)N1)F | GHASVSINZRGABV-UHFFFAOYSA-N | GHASVSINZRGABV | true | true | true | false | false |
L-Thyroxine (sodium salt pentahydrate) | C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.O.O.O.O.O.[Na+] | JMHCCAYJTTWMCX-UHFFFAOYSA-M | JMHCCAYJTTWMCX | true | false | false | false | false |
Gallic acid | C1=C(C=C(C(=C1O)O)O)C(=O)O | LNTHITQWFMADLM-UHFFFAOYSA-N | LNTHITQWFMADLM | true | true | false | false | false |
Gallic acid (hydrate) | C1=C(C=C(C(=C1O)O)O)C(=O)O.O | IUTKPPDDLYYMBE-UHFFFAOYSA-N | IUTKPPDDLYYMBE | true | false | false | false | false |
ERK5-IN-2 | C1=CC(=C(C(=C1)Br)C(=O)C2=CNC(=C2)C(=O)NC3=CN=CC=C3)F | ATKCERYALDNMPL-UHFFFAOYSA-N | ATKCERYALDNMPL | true | true | false | false | false |
Vilanterol | C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl | DAFYYTQWSAWIGS-UHFFFAOYSA-N | DAFYYTQWSAWIGS | true | true | false | false | false |
Niclosamide (olamine) | C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N | XYCDHXSQODHSLG-UHFFFAOYSA-N | XYCDHXSQODHSLG | true | false | false | false | false |
Norepinephrine (hydrochloride) | C1=CC(=C(C=C1C(CN)O)O)O.Cl | FQTFHMSZCSUVEU-UHFFFAOYSA-N | FQTFHMSZCSUVEU | true | false | false | false | false |
Triclosan | C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl | XEFQLINVKFYRCS-UHFFFAOYSA-N | XEFQLINVKFYRCS | true | true | true | false | false |
Mitoxantrone (dihydrochloride) | C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl.Cl | ZAHQPTJLOCWVPG-UHFFFAOYSA-N | ZAHQPTJLOCWVPG | true | false | false | false | false |
Pentamidine (isethionate) | C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O | YBVNFKZSMZGRAD-UHFFFAOYSA-N | YBVNFKZSMZGRAD | true | false | false | false | false |
Folic acid | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N | OVBPIULPVIDEAO-UHFFFAOYSA-N | OVBPIULPVIDEAO | true | true | true | false | false |
Balsalazide (sodium hydrate) | C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.O.O.[Na+].[Na+] | XDCNKOBSQURQOZ-UHFFFAOYSA-L | XDCNKOBSQURQOZ | true | false | false | false | false |
Resveratrol | C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O | LUKBXSAWLPMMSZ-UHFFFAOYSA-N | LUKBXSAWLPMMSZ | true | true | false | false | false |
PF-06260933 | C1=CC(=CC=C1C2=C(N=CC(=C2)C3=CN=C(C=C3)N)N)Cl | KHPCIHZXOGHCLY-UHFFFAOYSA-N | KHPCIHZXOGHCLY | true | true | false | false | false |
Daidzin | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O | KYQZWONCHDNPDP-UHFFFAOYSA-N | KYQZWONCHDNPDP | true | true | false | false | false |
Pemetrexed | C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O | WBXPDJSOTKVWSJ-UHFFFAOYSA-N | WBXPDJSOTKVWSJ | true | true | true | false | false |
Econazole | C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl | LEZWWPYKPKIXLL-UHFFFAOYSA-N | LEZWWPYKPKIXLL | true | true | true | false | false |
XRK3F2 | C1=CC(=CC=C1COC2=C(C=C(C=C2)CNCCO)OCC3=CC=C(C=C3)F)F.Cl | OKFZPRHMUQRCLJ-UHFFFAOYSA-N | OKFZPRHMUQRCLJ | true | false | false | false | false |
Arbutin | C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O | BJRNKVDFDLYUGJ-UHFFFAOYSA-N | BJRNKVDFDLYUGJ | true | true | false | false | false |
Tucidinostat | C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N | SZMJVTADHFNAIS-UHFFFAOYSA-N | SZMJVTADHFNAIS | true | true | false | false | false |
Pexidartinib (hydrochloride) | C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F.Cl | CJLUYLRKLUYCEK-UHFFFAOYSA-N | CJLUYLRKLUYCEK | true | false | false | false | false |
Sodium Salicylate | C1=CC=C(C(=C1)C(=O)[O-])O.[Na+] | ABBQHOQBGMUPJH-UHFFFAOYSA-M | ABBQHOQBGMUPJH | true | false | false | false | false |
Salicylic acid | C1=CC=C(C(=C1)C(=O)O)O | YGSDEFSMJLZEOE-UHFFFAOYSA-N | YGSDEFSMJLZEOE | true | true | true | true | false |
Ataluren | C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)F | OOUGLTULBSNHNF-UHFFFAOYSA-N | OOUGLTULBSNHNF | true | true | true | false | false |
4EGI-1 | C1=CC=C(C(=C1)CC(=NNC2=NC(=CS2)C3=CC(=C(C=C3)Cl)Cl)C(=O)O)[N+](=O)[O-] | KFRKRECSIYXARE-UHFFFAOYSA-N | KFRKRECSIYXARE | true | true | false | false | false |
Clotrimazole | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 | VNFPBHJOKIVQEB-UHFFFAOYSA-N | VNFPBHJOKIVQEB | true | true | false | false | false |
Phenytoin (sodium) | C1=CC=C(C=C1)C2(C(=O)NC(=N2)[O-])C3=CC=CC=C3.[Na+] | FJPYVLNWWICYDW-UHFFFAOYSA-M | FJPYVLNWWICYDW | true | false | false | false | false |
SBI-0640756 | C1=CC=C(C=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)C=CC4=CC(=CN=C4)F | VVWGPQZBDQVQRC-UHFFFAOYSA-N | VVWGPQZBDQVQRC | true | true | false | false | false |
Oxaprozin | C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3 | OFPXSFXSNFPTHF-UHFFFAOYSA-N | OFPXSFXSNFPTHF | true | true | false | false | false |
Baicalin | C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O | IKIIZLYTISPENI-UHFFFAOYSA-N | IKIIZLYTISPENI | true | true | false | false | false |
Belinostat | C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO | NCNRHFGMJRPRSK-UHFFFAOYSA-N | NCNRHFGMJRPRSK | true | true | true | false | false |
Carbamazepine | C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N | FFGPTBGBLSHEPO-UHFFFAOYSA-N | FFGPTBGBLSHEPO | true | true | true | false | false |
HI-TOPK-032 | C1=CC=C2C(=C1)N=C3C(=C4C=C(C=CN4C3=N2)NC(=O)C5=CC=CS5)C#N | BCSBXWKRZUPFHW-UHFFFAOYSA-N | BCSBXWKRZUPFHW | true | false | false | false | false |
8-Hydroxyquinoline | C1=CC2=C(C(=C1)O)N=CC=C2 | MCJGNVYPOGVAJF-UHFFFAOYSA-N | MCJGNVYPOGVAJF | true | true | true | false | false |
Riluzole hydrochloride | C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N.Cl | QEAOELIJQRYJJS-UHFFFAOYSA-N | QEAOELIJQRYJJS | true | false | false | false | false |
Minodronic acid | C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O | VMMKGHQPQIEGSQ-UHFFFAOYSA-N | VMMKGHQPQIEGSQ | true | false | false | false | false |
GSK1059615 | C1=CC2=NC=CC(=C2C=C1C=C3C(=O)NC(=O)S3)C4=CC=NC=C4 | QDITZBLZQQZVEE-UHFFFAOYSA-N | QDITZBLZQQZVEE | true | true | true | false | false |
Gemcitabine | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F | SDUQYLNIPVEERB-UHFFFAOYSA-N | SDUQYLNIPVEERB | true | true | true | false | false |
Cytarabine | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O | UHDGCWIWMRVCDJ-UHFFFAOYSA-N | UHDGCWIWMRVCDJ | true | true | false | false | false |
Cytarabine (hydrochloride) | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.Cl | KCURWTAZOZXKSJ-UHFFFAOYSA-N | KCURWTAZOZXKSJ | true | false | false | false | false |
Uridine | C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O | DRTQHJPVMGBUCF-UHFFFAOYSA-N | DRTQHJPVMGBUCF | true | true | false | false | false |
Selinexor | C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F | DEVSOMFAQLZNKR-UHFFFAOYSA-N | DEVSOMFAQLZNKR | true | true | true | false | false |
Furosemide | C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl | ZZUFCTLCJUWOSV-UHFFFAOYSA-N | ZZUFCTLCJUWOSV | true | true | true | false | false |
Adenosine | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N | OIRDTQYFTABQOQ-UHFFFAOYSA-N | OIRDTQYFTABQOQ | true | true | true | false | false |
5-Azacytidine | C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N | NMUSYJAQQFHJEW-UHFFFAOYSA-N | NMUSYJAQQFHJEW | true | true | false | false | true |
Clofarabine | C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)F)Cl)N | WDDPHFBMKLOVOX-UHFFFAOYSA-N | WDDPHFBMKLOVOX | true | true | true | false | false |
Adenine | C1=NC2=NC=NC(=C2N1)N | GFFGJBXGBJISGV-UHFFFAOYSA-N | GFFGJBXGBJISGV | true | true | false | false | false |
Allopurinol | C1=NNC2=C1C(=O)NC=N2 | OFCNXPDARWKPPY-UHFFFAOYSA-N | OFCNXPDARWKPPY | true | true | true | false | false |
Trifluridine | C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O | VSQQQLOSPVPRAZ-UHFFFAOYSA-N | VSQQQLOSPVPRAZ | true | true | false | false | false |
Brivudine | C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O | ODZBBRURCPAEIQ-UHFFFAOYSA-N | ODZBBRURCPAEIQ | true | true | true | false | false |
Idoxuridine | C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O | XQFRJNBWHJMXHO-UHFFFAOYSA-N | XQFRJNBWHJMXHO | true | true | false | false | false |
Decitabine | C1C(C(OC1N2C=NC(=NC2=O)N)CO)O | XAUDJQYHKZQPEU-UHFFFAOYSA-N | XAUDJQYHKZQPEU | true | true | true | false | false |
Lenalidomide (hemihydrate) | C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N.C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N.O | OTJHSDXKMBRCMM-UHFFFAOYSA-N | OTJHSDXKMBRCMM | true | false | false | false | false |
DT-061 | C1CC(C(C(C1)N2C3=CC=CC=C3OC4=CC=CC=C42)O)NS(=O)(=O)C5=CC=C(C=C5)OC(F)(F)F | WGKGADVPRVLHHZ-UHFFFAOYSA-N | WGKGADVPRVLHHZ | true | true | false | false | false |
BAY1125976 | C1CC(C1)(C2=CC=C(C=C2)C3=C(N4C(=N3)C=CC(=N4)C(=O)N)C5=CC=CC=C5)N | JBGYKRAZYDNCNV-UHFFFAOYSA-N | JBGYKRAZYDNCNV | true | true | false | false | false |
Larotrectinib | C1CC(N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CCC(C4)O)C5=C(C=CC(=C5)F)F | NYNZQNWKBKUAII-UHFFFAOYSA-N | NYNZQNWKBKUAII | true | true | true | true | false |
Larotrectinib sulfate | C1CC(N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CCC(C4)O)C5=C(C=CC(=C5)F)F.OS(=O)(=O)O | PXHANKVTFWSDSG-UHFFFAOYSA-N | PXHANKVTFWSDSG | true | false | false | false | false |
olaparib | C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F | FDLYAMZZIXQODN-UHFFFAOYSA-N | FDLYAMZZIXQODN | true | true | true | false | false |
Filgotinib | C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5 | RIJLVEAXPNLDTC-UHFFFAOYSA-N | RIJLVEAXPNLDTC | true | true | true | false | true |
ULK-101 | C1CC1C(C(F)(F)F)NC(=O)C2=CC(=CS2)C3=C4N=CC(=CN4N=C3)C5=CC=C(C=C5)F | PFZRXJIYAFANHP-UHFFFAOYSA-N | PFZRXJIYAFANHP | true | true | false | false | false |
Oxaliplatin | C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2] | DRMCATBEKSVAPL-UHFFFAOYSA-N | DRMCATBEKSVAPL | true | false | false | false | false |
Cilostazol | C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4 | RRGUKTPIGVIEKM-UHFFFAOYSA-N | RRGUKTPIGVIEKM | true | true | true | true | false |
LY2090314 | C1CCN(CC1)C(=O)N2CCN3C=C(C4=CC(=CC(=C43)C2)F)C5=C(C(=O)NC5=O)C6=CN=C7N6C=CC=C7 | HRJWTAWVFDCTGO-UHFFFAOYSA-N | HRJWTAWVFDCTGO | true | true | false | false | false |
Cobimetinib | C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O | BSMCAPRUBJMWDF-UHFFFAOYSA-N | BSMCAPRUBJMWDF | true | true | true | false | false |
Asciminib | C1CN(CC1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4 | VOVZXURTCKPRDQ-UHFFFAOYSA-N | VOVZXURTCKPRDQ | true | true | false | false | false |
Capivasertib | C1CN(CCC1(C(=O)NC(CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4 | JDUBGYFRJFOXQC-UHFFFAOYSA-N | JDUBGYFRJFOXQC | true | true | true | false | false |
Penfluridol | C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F | MDLAAYDRRZXJIF-UHFFFAOYSA-N | MDLAAYDRRZXJIF | true | true | false | false | false |
Lonafarnib | C1CN(CCC1CC(=O)N2CCC(CC2)C3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N | DHMTURDWPRKSOA-UHFFFAOYSA-N | DHMTURDWPRKSOA | true | true | true | false | true |
Pimozide | C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F | YVUQSNJEYSNKRX-UHFFFAOYSA-N | YVUQSNJEYSNKRX | true | true | true | false | false |
Clonidine (hydrochloride) | C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl.Cl | ZNIFSRGNXRYGHF-UHFFFAOYSA-N | ZNIFSRGNXRYGHF | true | false | false | false | false |
Brimonidine | C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br | XYLJNLCSTIOKRM-UHFFFAOYSA-N | XYLJNLCSTIOKRM | true | true | true | false | false |
AT7519 | C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl | OVPNQJVDAFNBDN-UHFFFAOYSA-N | OVPNQJVDAFNBDN | true | true | false | false | false |
Hydroxyfasudil | C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O | ZAVGJDAFCZAWSZ-UHFFFAOYSA-N | ZAVGJDAFCZAWSZ | true | true | false | false | false |
BI-78D3 | C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-] | QFRLDZGQEZCCJZ-UHFFFAOYSA-N | QFRLDZGQEZCCJZ | true | true | false | false | false |
ETC-206 | C1COCCN1C(=O)C2=CC=C(C=C2)C3=CN4C(=NC=C4C5=CC=C(C=C5)C#N)C=C3 | FWRFPHJSGLYXTD-UHFFFAOYSA-N | FWRFPHJSGLYXTD | true | true | false | false | false |
LJI308 | C1COCCN1C2=CC=C(C=C2)C3=C(C=NC=C3)C4=CC(=C(C(=C4)F)O)F | YUYJEQHNWKQNBT-UHFFFAOYSA-N | YUYJEQHNWKQNBT | true | true | false | false | false |
Bimiralisib | C1COCCN1C2=NC(=NC(=N2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4 | ADGGYDAFIHSYFI-UHFFFAOYSA-N | ADGGYDAFIHSYFI | true | true | false | false | false |
Bentamapimod | C1COCCN1CC2=CC=C(C=C2)COC3=NC=CC(=N3)C(C#N)C4=NC5=CC=CC=C5S4 | XCPPIJCBCWUBNT-UHFFFAOYSA-N | XCPPIJCBCWUBNT | true | true | false | false | false |
Lipoic acid | C1CSSC1CCCCC(=O)O | AGBQKNBQESQNJD-UHFFFAOYSA-N | AGBQKNBQESQNJD | true | true | true | false | false |
Peretinoin | CC(=CCCC(=CCCC(=CC=CC(=CC(=O)O)C)C)C)C | UUBHZHZSIKRVIV-UHFFFAOYSA-N | UUBHZHZSIKRVIV | true | true | false | false | false |
IQ 1 | CC(=O)C1=CC=C(C=C1)NN=C(C2=NC(CC3=CC=CC=C32)(C)C)C(=O)N | ALJIEVIJBAJISI-UHFFFAOYSA-N | ALJIEVIJBAJISI | true | true | false | false | false |
Acetohexamide | CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2 | VGZSUPCWNCWDAN-UHFFFAOYSA-N | VGZSUPCWNCWDAN | true | true | false | true | false |
Pentoxifylline | CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C | BYPFEZZEUUWMEJ-UHFFFAOYSA-N | BYPFEZZEUUWMEJ | true | false | true | false | false |
DTP3 | CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N | AOUZPXZGMZUQQS-UHFFFAOYSA-N | AOUZPXZGMZUQQS | true | true | false | false | false |
Acetazolamide | CC(=O)NC1=NN=C(S1)S(=O)(=O)N | BZKPWHYZMXOIDC-UHFFFAOYSA-N | BZKPWHYZMXOIDC | true | true | true | false | false |
Pasireotide (acetate) | CC(=O)O.C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN | WFKFNBBHVLMWQH-UHFFFAOYSA-N | WFKFNBBHVLMWQH | true | false | false | false | false |
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