CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,967,142 | CC(C)CC(N)C(O)(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)S(=O)(=O)O |
100,838,260 | O=C([C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC[C@@H]1c1ccc[nH]1 |
97,326,846 | Cc1ccc([C@@H]2CN(C(=O)NCCc3cnn(C)c3C)CCO2)o1 |
67,589,422 | N#C/C(F)=C/C1CCC(CCCCC2CCC(c3ccc(F)cc3)CC2)CC1 |
167,471,575 | Cc1cc(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(C(=O)O)CC3)cc12 |
56,922,271 | O=C(Cc1ccc(Cl)cc1F)Nc1ccccc1 |
140,413,257 | CC(C)C(O)[Al]1CCCCO1 |
153,573,211 | [H]/N=C/C=C(\N)CNc1nc(N2CCOCC2)cc(C(C)(C)C#N)c1/C=N/[H] |
2,226,093 | CCOc1ccc(-c2nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1OCC |
11,494,104 | O=C(N(C1CCCCC1)C1CC1)C1(S(=O)(=O)C2CCCCC2)CC1 |
163,580,424 | CC(C)O[C@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.CC(CC(=O)O)OC1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.CC(CC(=O)O)OC1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.CC(CC(=O)O)OC1OC(C(=O)O)[C@H](O)[C@H](O)C1O.CC(CO)OC1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.CC(CO)OC1OC(C(=O)O)[C@H](O)[C@H](O)C1O.O=C(O)C(CO)OC1OC(C(=O)O)[C@@H](O)[C@H](O)C1O |
7,376,000 | O=C1C[C@@H](c2ccc(Cl)cc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21 |
9,955,018 | COc1cc(C(C)=O)ccc1OCCCN1CCN(c2csc3cc(F)ccc23)CC1 |
158,892,765 | Oc1[nH]c(=S)n(-c2ccccc2)c1C=C1C=Nc2ncccc21 |
67,448,669 | CC(C)O[Si](OC(C)C)(OC(C)C)c1cccc2c1Cc1ccccc1-2 |
800,038 | CCC(=O)N1C(=S)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1 |
20,827,917 | CC1(C)/C(=C\C=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCS(=O)(=O)[O-])N(CCCCC(=O)NC(CC(=O)O)C(=O)O)c2ccccc21 |
98,485,511 | CCOC(=O)N1[C@H]2CC=CC[C@H]1[C@@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21 |
44,285,724 | NC(N)=NCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O |
53,607,884 | COC(=O)c1cc(OC)ccc1NC(=O)c1cn2cccnc2n1 |
67,416,063 | c1c[nH]c(-c2ccc3ncsc3c2)c1 |
59,069,371 | Cc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4F)O[C@@H]3C)cc2)cc1 |
163,483,031 | C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)c1ccc(Oc2ccc(C(=O)OC(COC(=O)C(=C)C)COC(O)C(=C)C)cc2)cc1 |
86,290,749 | Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCN)sc34)cc2F)c1 |
129,414,342 | CO[C@H]1CCN(C(=O)C2CNC2)C1 |
54,416,005 | C=CCCCCCCCC(O)CC(O)CC=C |
50,880,794 | Cc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 |
168,381,799 | c1ccc(-c2ccc(-c3nc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)n3)cc2)nc1.c1ccc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)ncc2c1.c1ccc2ncc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6cccc... |
157,438,636 | Cc1cc([C@@H]2CCCN([C@H](C)c3ccc4c(c3)OCC4)C2)cc(C)n1 |
155,017,824 | CCc1cc(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c(OC)cn1 |
87,341,302 | CCCOC(=O)C(SCCCC(F)(F)C(F)C(F)F)C(C)C |
87,203,118 | Cc1nnc(-c2ccccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1-c1ccn[nH]1 |
117,126,737 | CNOc1ccc(C)s1 |
163,429,370 | CNCCCC[C@@H]1NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(cc(Br)cc2C(F)(F)F)CNC(=O)[C@H](Cc2cn(C)c3ccccc23)N(C)C1=O |
75,382,074 | CCOCCC1(C(=O)Nc2cc(C)c(NC(C)=O)c(C)c2)CCCC1 |
126,520,305 | CCOP(=O)(CCCSC(CC(=O)O)c1ccccc1)OCC |
155,478,791 | CCC=C(/C=C(/CCNC)CCC(C)(C)C)Nc1cc2cc(-c3cnccc3C)cc(N)c2cn1 |
92,549,045 | CC(=O)N1CCC[C@@H](c2[nH]c3ncccc3c2CN2CCCOCC2)C1 |
149,373,464 | CN1C=C2c3ccccc3Sc3ccc(B4OC(C)(C)C(C)(C)O4)c(c32)C1 |
16,117,297 | CCCN(CCC)CCCCN(Cc1ccc(C#N)cc1)Cc1ccc(C)o1 |
170,288,081 | CCCCOC(=O)CCC(C)(C)OCCC(C)C |
142,052,443 | C=C/C=C(C)\C(=C\Cl)C(=O)OCC(=O)[C@H](CC)NC(=O)C1(Cc2ccccc2)CC([C@@H](NC(=O)c2cc(=C)/c(=C\C=C)o2)C(C)C)=NO1 |
80,075,576 | CC(O)C(C)C(N)=S |
87,858,200 | CN(CC(CC=O)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)Cl |
128,977,172 | Cc1c(F)cccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(N)=O)C1 |
129,196,973 | C=C(C)NC[C@@H](Cc1ccc(C#N)cc1)NC(=C)CC(C)(C)C |
144,210,041 | CC(C)c1cc2c(-c3ccc([S+](C)C)cc3)cc(-c3ccccc3F)c3ccc4c(-c5ccc([Si](C)(C)C)cc5)ccc1c4c23 |
125,568,444 | CCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1NC(=O)c1cccc(Cl)c1 |
97,524,809 | CN1CCCN(C(=O)c2nc3c(n2C)CCN(c2ncccn2)C3)CC1 |
140,532,553 | CC(I)C1CCC2CC3CCCCC3CC2C1 |
129,511,678 | CCCCC(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCCO2)C1 |
145,501,484 | Cc1ccc(CN2CCCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)C2)cc1O |
88,572,939 | CN[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O |
166,670,720 | Cc1ccccc1COc1cc(Cl)ccc1C=O |
74,241,360 | Cc1nn(C)c(C)c1CCC(=O)N1CCN(C2CCSCC2)CC1 |
4,846,954 | COc1ccc(-n2c(C)cc(CNC3CCN(Cc4ccccc4)CC3)c2C)cc1 |
95,717,908 | CC(C)Cc1cc(C(=O)N2CCC[C@@]3(CN(C)C(=O)O3)C2)on1 |
159,332,649 | CCOC(=O)C1(CCc2ccccc2)CCC2(CC1)OCCO2.CCOC(=O)C1CCC2(CC1)OCCO2.C[Si](C)(C)C#CC1(CCc2ccccc2)C=CC(=O)CC1.C[Si](C)(C)C#CC1(CCc2ccccc2)CCC(=O)CC1.C[Si](C)(C)C#CC1(CCc2ccccc2)CCC2(CC1)OCCO2.O=CC1(CCc2ccccc2)CCC2(CC1)OCCO2.OCC1(CCc2ccccc2)CCC2(CC1)OCCO2 |
143,041,962 | CC.COc1cc(Br)c(O)c(C(=O)NCc2ccc(F)cc2)n1 |
87,166,739 | Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OCCCC(F)(F)F)c(C(F)(F)F)c1)NC2=O |
124,458,415 | CCCCOC(=O)c1cc([N+](=O)[O-])c(NCc2ccccc2)c([N+](=O)[O-])c1 |
157,540,696 | CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C2CCCC2)cc1.CCC(C)c1ccc(OCC(=O)OC(C)c2ccccc2)cc1.CCC(C)c1cccc(OCC(=O)OC(C)(C)C2CCCCC2)c1.CCC(C)c1cccc2c(OCC(=O)OC3(CC)CCCC3)cccc12 |
136,884,873 | CSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)CC(=O)N2 |
163,270,709 | CC1(C)CN([C@@H]2CCc3c(nc(Cl)nc3N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)C2)c2cc(F)ccc2O1 |
54,585,683 | CCOCCOc1nn(-c2ccccc2)c(=O)c(OCCOCC)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1 |
164,134,432 | C/C=C(\C)C1=NC1 |
160,379,307 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c(-c4ccccc4)c3)cc21 |
11,532,444 | O=C(O)C1OC(OC(=O)N2CCN3C[C@@H]4CCC[C@@H]4c4cccc(c43)C2)C(O)C(O)C1O |
134,528,608 | Cc1cnc(N(CC(F)(F)F)c2ccc3c(c2)C(C)(C)CCC3(C)C)nc1 |
20,455,776 | Oc1ccc(Sc2cccnc2)cc1 |
161,514,807 | CO/N=C(C(\C)=N/OCc1ccccc1/C(=N/OC)C(=O)OC)/c1ccc(N(C=O)c2ccc(Cl)cc2)cc1 |
146,466,891 | C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4C(F)(F)F)c4nccn34)CC2)[C@@H]1N |
99,952,969 | CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCCN1CCCCC1 |
44,484,726 | CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2 |
155,001,517 | CC(C)(O)OCCCOc1ccnc(NC(=O)Oc2ccccc2)n1 |
169,208,575 | COC(=O)c1cc(-c2ccc3[nH]nc(NC(=O)[C@@H]4CCCNC4)c3c2)c(Cl)cc1Cl |
170,962,067 | COc1ccc(C(=O)OCc2ccccc2)cc1N1CCC(=O)N(CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O |
53,749,239 | O=C(Oc1ccccc1C(=O)OCc1ccccc1)c1ccccc1O |
143,747,589 | COc1ccc(CCCCc2ccc(-c3ccc4cnccc4c3)[nH]2)cc1 |
153,463,362 | CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCc1cc(-c2ccc3ccccc3n2)cc(C(C)(CC)CC)c1.[Ir] |
57,278,947 | COc1cc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3ccc(OC)c(OC)c3)C(=O)C23CCCCC3)ccc1NC(=O)Nc1ccccc1C |
2,555,134 | Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1OCc1c(C)noc1C |
118,080,943 | CCS(=O)(=O)NC1CCCC(C2CCC3C(C2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)C1 |
13,299,947 | C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
97,212,423 | CN(CC1CCC1)C(=O)NCCCN1CCC[C@H]1C(N)=O |
98,119,027 | CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)O)c2ccccc12 |
18,543,158 | C[S+]([O-])c1ccc(NC(=O)O)cc1Cl |
153,612,171 | CCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4Cl)cnc23)ccc1C(=O)NCCOCCN(C)C |
21,561,592 | CCCCCCCCCCCCCCCC(=O)Oc1cc(CO)cnc1C |
164,834,058 | Cc1cccc(-c2nc(-c3cccc(C)c3)nc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)c1 |
54,567,541 | N/C(CO)=N/CCS(=O)(=O)CC(N)C(=O)O |
136,998,396 | CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cn3ccccc3n1)C2 |
65,235,267 | CCCNC(C)(C)CCO |
141,803,330 | CCC(OC)C(=O)CCCBr |
159,247,457 | CC(C(=O)CC1COC1)C(C)(C)C.CC(C)C(F)C(=O)NC1CC1.CC(C)CC(=O)N(C)C.CC(C)CC(=O)N(C)C(C)(C)C.CC(C)CC(=O)N(C)C(C)C.CC(C)CC(=O)N(C)C1CCCC1.CC(C)CC(=O)N(C)CCO.CC(C)CC(=O)NC(C)(C)C.CC(C)CC(=O)NC(C)C.CC(C)CC(=O)NC(C)CO.CC(C)CC(=O)NC1CCCC1.CC(C)CC(=O)NCC(F)F.CC(C)CC(=O)NCC1(CO)CCC1.CCN(C(=O)CC(C)C)C(C)C.CCNC(=O)CC(C)C.CCNC(=O)CC(C... |
56,698,543 | O=C(c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1 |
135,931,258 | CCOc1cc(Br)cc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c1O |
40,136,084 | CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)N1CCOCC1 |
126,035,558 | CC(C)=NNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O |
159,113,890 | CC(=O)CC(=O)CC(N)C(=O)O.CC(=O)CC(=O)CCC(N)C(=O)O.CC(=O)CC(=O)CCCC(N)C(=O)O.CC(=O)CCCC(N)C(=O)O.CC(=O)CNCCC(N)C(=O)O.CC(=O)CNCCCC(N)C(=O)O.CC(=O)COCC(N)C(=O)O.CC(=O)COCCC(N)C(=O)O.CC(=O)COCCCCC(N)C(=O)O.CC(=O)CSCC(N)C(=O)O.CC(=O)CSCCC(N)C(=O)O.CC(=O)CSCCCCC(N)C(=O)O |
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