CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
24,996,877 | CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(=O)(=O)NCCO)cc4)nc3)CC2)n1 |
7,267,539 | CCc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1-n1cccc1 |
17,586,691 | N#C/C(=C/c1ccnc2ccccc12)c1nc(-c2ccc(F)cc2)cs1 |
135,351,230 | C=CCOC(=O)N1c2cc(OCc3cccc(CC(=O)Nc4cn(C)c(C(=O)Nc5nc6cc(C(=O)OC)ccc6s5)n4)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1 |
11,698,051 | COc1ccc2c(c1)C(N1CCN(CCC(C)(C)c3nn[nH]n3)CC1)=Nc1ccccc1O2 |
142,764,141 | O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCOCC5)nn4)ccn23)c1 |
161,886,045 | Cc1c(N2Cc3ccccc3[C@@H]2COc2cc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)ccn2)cn[nH]c1=O.Cc1c(N2Cc3ccccc3[C@H]2COc2cc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)ccn2)cn[nH]c1=O |
140,806,621 | CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)CCC1=O |
46,067,030 | O=C(NCc1ccccn1)c1csc(-c2ccc(OCc3ccc(F)c(F)c3)cc2F)n1 |
162,780,319 | c1ccc(-c2ccc(-c3ccc4sc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7-c7ccccc7)n6)cc(-n6c7ccccc7c7ccccc76)cc5c4c3)cc2)cc1 |
118,033,995 | Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C[C@@H](O)C2)cc1 |
160,190,227 | N#Cc1cnc2c(Cl)cc(NC(C3=CN([C@@H]4CCNC4)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 |
5,953,343 | CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 |
85,748,728 | CCCCC(F)COc1ccc(-c2ccc(C#N)cc2)cc1 |
140,598,978 | Cc1cnc(-c2cccc(-c3ncnc(C45CCC(CC4)CC5)n3)c2)n1C |
58,488,407 | N#CCc1ccc(Br)cc1C(F)(F)F |
59,947,727 | COc1cnc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)c(OC)n1 |
137,366,916 | Fc1cccc(F)c1C#Cc1cncc2ccccc12 |
160,344,211 | COc1cc(F)c(Cc2cc3sccc3s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
39,641,457 | Cc1nc2ccccn2c1C(=O)NNC(=O)c1cnn(-c2ccccc2)c1C(C)C |
53,896,997 | C=C(C)C(=O)OC(O)C([Si])(O[Si](C)(C)C)O[Si](C)(C)C |
69,707,040 | Fc1cc(Cl)cc(C#CCOc2nsnc2[C@H]2CN3CCCC2C3)c1 |
121,561,664 | CN(CCN(C)C1CC1)C(=O)c1cccc2[nH]c(=O)[nH]c12 |
86,658,731 | O=C(Nc1nc2ccc(Sc3cnc4ncccn34)cc2s1)C1CC1 |
21,343,613 | C=C1C(=C)c2c3c(c4c5c(c(C)c(C)c1c25)C(=C)C4=C)CC1(c2ccccc2)c2ccccc2C1OCC3 |
140,469,426 | CS(C)(O)CC#N |
142,224,840 | C=C/C=C(\C=C)Nc1cc(=O)c2c(C)cc(C(=O)c3ccc(F)cc3)nc2n1-c1ccccc1 |
158,931,471 | COc1cc(NC(=O)CC(=O)c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)c(OC)cc1Cl.[H][H].[H][H].[H][H].[H][H] |
1,175,086 | COc1ccc(NC(=O)[C@H](Cc2cccc(OC)c2OC)c2nn[nH]n2)cc1 |
129,553,473 | CCOC(=O)[C@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)C3(F)CCC3)CCN2C1 |
7,183,676 | CCCCOc1ccc([C@@](O)(CC)CCN2CCCCC2)cc1 |
159,241,514 | C.Cc1nc2c(-c3sc(C)nc3C)cc(-c3c(C)noc3C)cc2[nH]1 |
164,715,967 | CN1CCN(C)C1=NP(O)(=[W])OC(C)(C)C |
164,959,850 | C1CNCCOC1.CF.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCOCC5)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F |
157,759,103 | O=Cc1cccn2cncc12.OCc1cccn2cncc12 |
90,424,260 | O=C(OCC1CCC(F)(F)CC1)n1ccccc1=O |
129,697,260 | C1=C2C3OC3C3OC3C23OC3C2OC12 |
141,477,295 | O=C(CC1CCCCN1)Nc1ccc(Nc2nc(-c3ccc(O)cc3)cc(-c3ccc(O)cc3)n2)cc1 |
23,630,000 | CCCCN1C=NC(Cc2ccc(Cl)cc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1 |
122,480,102 | CCCCCC1CC=C(c2ccc(-c3ccc(C)c(F)c3F)c(F)c2F)CO1 |
126,267,451 | COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 |
170,223,360 | Cc1ccn2ncc(-n3cc(-c4cc[nH]c4)cn3)c2n1 |
100,266,929 | COc1ccc(C(=O)N2CC[C@@H](c3cccc(OC)c3OC)C2)o1 |
142,206,004 | CC/C(N)=C(C)/N=C/CC(=O)c1cccc(C)c1 |
153,330,345 | C=CC1C=C(N2C(=C)c3ccncc3C2=O)C(=O)NC1=O |
126,707,931 | COc1ccc(CO[C@@H]2C3CO[C@@H](C=C4O[C@H]42)O3)cc1 |
68,274,799 | CCCCCC1CCc2c(CC(C)C3CCC(CCC)CC3)c(C)c(F)c(F)c2O1 |
125,980,966 | S=C(Nc1cc2ccncc2c2ncccc12)N1CC[C@@H](c2ccccc2)C1 |
169,978,855 | CCCCCCCCCCCCCCCCCC[C@H](COP(=O)(OC[C@@]1(C)OC(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1 |
169,783,828 | CC(=O)NCCn1nc(/C(N)=N/OC(=O)c2cncc(Cl)c2)ccc1=O |
1,338,529 | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1 |
160,186,086 | C[Si](C)(C)CCOCn1ccc2c3c4ncc(Br)cc4n([C@H](c4ccccc4)C4CCOCC4)c3ccc21.Cc1nnn(C)c1-c1cnc2c3c4ccn(COCC[Si](C)(C)C)c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1nnn(C)c1C |
125,842,259 | CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OCc4ccc(Cl)c(Cl)c4)c(I)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C |
160,482,587 | Cc1cc(C)c(N)c(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)c1 |
169,766,504 | CC1=N[C@H]2C(CCCCC2(F)F)O1 |
145,966,477 | CS(=O)(=O)CCn1ncn(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1=O |
157,124,689 | c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4nc5c6ccccc6ccc5c5sc6ccccc6c45)c3)n2)cc1 |
143,534,839 | C=C[C@](F)(C(F)(F)C(F)(F)c1ccccc1NC(=O)Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F |
87,393,514 | C1CCC(OC2CCCCC2)CC1.CCCC[Sn]CC(CC)CCCC |
169,012,514 | [H]/N=C/c1cc([C@]23CN(S(=O)(=O)c4ccn(CC)n4)C[C@H]2[C@@H]3c2ccccc2)c(C)cc1Nc1ccc(F)cc1 |
154,640,372 | Cc1noc(C)c1-c1ccc(C(C)C(=O)O)cn1 |
19,011,689 | CCOC(=O)C1CC(O)CN1C(=O)c1ccc(OC)c(OC)c1 |
98,066,344 | CC1(C)CC(=O)C2=C(C1)NC(C(=O)O)=C[C@H]2c1ccc(Cl)cc1 |
1,768,217 | Cc1c(Cc2ccccc2)c(=O)oc2cc(O[C@@H](C)C(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12 |
145,017,642 | CCC(=O)C(C#N)C(Cc1ccc(C)cc1)C(=O)c1cccc(Cl)c1 |
125,529,035 | Cc1nccc(N2C[C@H]3CN(c4ccccc4)C[C@H]3C2)n1 |
99,796,847 | C[C@H](C(=O)N(C)C)S(=O)(=O)N[C@H](C)c1cccnc1 |
54,538,111 | O=C(C(=O)c1ccco1)c1ccc(C(=O)C(=O)c2ccco2)cc1 |
170,700,575 | Cc1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccc(N4C[C@H]5CNC[C@H]5C4)cc23)c(C)c1 |
57,455,667 | Cc1cnc(CCCCNCc2ccccc2)[nH]1 |
875,724 | CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc(F)c1 |
21,267,651 | Nn1ccc(=S)[nH]1 |
100,421,014 | CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 |
1,836,258 | N#C/C(=C\Nc1ccc(F)c(Cl)c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 |
89,646,688 | O=C1CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc43)cc2N1 |
137,542,544 | COC(=O)Oc1c(C)c(C)nc(C(C)C)c1Cc1ccc(/C(C)=N/NCC(F)(F)F)cc1 |
89,133,008 | Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCCCN2)c1 |
129,271,492 | CS(=O)(=O)/C=C/C(CC(=O)O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1 |
156,146,800 | CONc1nc(N)nc2c1ccn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 |
168,782,416 | Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccccc7)c5-6)c4)cc32)c1.[Pt] |
58,543,577 | Cc1cc(C(O)(F)F)cc(C(O)(F)F)c1C |
11,983,296 | CC(=O)O[C@H]1Cc2c(C=O)ccc(C=C(C)C)c2[C@]1(C)O |
88,435,338 | O=C(/C=C/C=C/C1C(F)C1c1ccc(Br)c(Br)c1)Nc1ccccc1Cl |
66,906,096 | COC(=O)c1ccc2oc(N3CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c4cccc5ccccc45)C(c4cccc(F)c4)C3)nc2c1 |
57,576,310 | Cc1c[nH]c2ncnc(N3CCN(/C(=N\C#N)Oc4ccccc4)[C@@H](C)C3)c12 |
6,278,429 | CCCCOc1ccc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1OC |
121,292,893 | CCCc1cc(N2CCCC(NCC)C2)nc(Nc2ccc(F)c(C(=O)C(O)c3ccccc3)c2)n1 |
28,380,374 | CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1 |
158,788,611 | CC.CC.CC.CC.O=C1c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6ccc(c7ccc(c2c37)C(=O)N1c1ccccc1)c4c56.O=C1c2ccccc2-c2ccc3c4c(ccc1c24)-c1ccccc1C3=O.O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1ccccc1-5.O=c1c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)c2nc3ccccc3n12.O=c1c2ccc3c4c(ccc(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31.O=c1c2ccc3c4... |
166,892,503 | CNC(Cc1ccc2ccoc2c1)C(F)(F)F |
121,380,074 | O=C(C1CCc2ccccc2CC1)C1C2=C(N=CC=NC2)Nc2ccc(Br)cc21 |
137,305,319 | Cc1c(C#N)c(N)nc(Nc2ccc(O)cc2)c1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F |
1,019,750 | CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])o1 |
8,839,896 | CC(C)(C)CC(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O |
145,767,658 | CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)nn2)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
118,781,855 | CCN(Cc1noc(CC(C)C)n1)C(=O)[C@H]1C[C@@H](c2ccccc2)N2CCC[C@H]12 |
121,297,474 | CC1(C)c2ccccc2Oc2ccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3cccc4ccccc34)cc21 |
90,428,747 | C=CC(=O)C(CC)C(=O)C=C(c1ccc(N(C)C)cc1OC)c1ccc(N(C)C)cc1OC |
68,771,106 | COC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)Cc1ccc(OCC(O)CF)cc1 |
170,955,967 | CC(C)C(C=O)n1cc(C2C=CC(CCc3c(F)cc4n[nH]cc4c3-c3c(C4CC4)cc4c(N5CC6CC5CN6C(=O)OC(C)(C)C)nc(OC5CCOCC5)nc4c3O)=CC2)nn1.CN1CCCC1C(=O)NC(CO)c1ccc(-c2c(F)ccc(F)c2F)cc1.[Pd] |
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