CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,290,046 | Nc1cc(C(c2cc(O)c(N)c(C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)cc1O |
50,969,396 | Cc1c(-c2nccn2CC(N)=O)c(=O)n(-c2ccccc2)n1C |
68,553,572 | NC(=O)Nc1[nH]c2cc(-c3ccc([N+](=O)[O-])cc3)ccc2c1C(N)=O |
7,253,941 | Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(COC1=O)N2 |
122,632,625 | C=C1/C=C(Br)\C=N/CC(C(=O)N(C)OC)CC1 |
159,388,053 | C[Si](C)(C)c1ccccc1N(c1cc(Oc2ccccc2)cc(Oc2ccc3c(=O)c4ccc(Oc5cc(Oc6ccccc6)cc(N(c6ccccc6[Si](C)(C)C)c6ccccc6[Si](C)(C)C)c5)cc4n(-c4ccccc4)c3c2)c1)c1ccccc1[Si](C)(C)C |
10,160,098 | COCCOCCSCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1 |
167,131,276 | COCC1CN(CCc2cn(C(CC(C)C)C(N)=O)c(=O)cc2C(F)(F)F)C1 |
51,047,485 | O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1cc(F)ccc1F |
117,903,007 | C#C[C@]1(O)[C@@H](O)CC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C |
161,618,921 | N#Cc1ccc(O)cc1.O=C(Cl)c1ccncc1 |
2,377,268 | Cc1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 |
54,060,630 | Cc1cnc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)[nH]c1=O |
158,375,585 | Cc1cc(CC(C)C)c2[nH]c3c(c2c1)C(C)CO[C@@]3(CC=O)C(C)(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]... |
121,422,290 | C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc6c(c5)C(C)(C)c5cc(N(c7ccc(C)cc7)c7ccc8c(c7)CC8)ccc5-6)cc2)(C4)C3)cc1 |
70,664,848 | Cn1nnc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 |
162,084,185 | CC(C)c1cc(-c2ccccc2)ncc1[Si](C)(C)C.CCC(C)c1cc(-c2ccccc2)ncc1[Si](C)(C)C.CCc1cc(-c2ccccc2)ncc1[Si](C)(C)C.C[Si](C)(C)c1cnc(-c2ccccc2)cc1C1CCCC1.Cc1ccc(-c2ccccc2)nc1.Cc1ccc(-c2ccccc2)nc1.Cc1cccc(-c2ccccc2)n1.Cc1cccc(-c2ccccc2)n1.[Ir].[Ir].[Ir].[Ir] |
162,729,022 | CNC(=O)c1cc(F)c(-c2nc3cc(C)ncc3n2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1 |
2,489,902 | CCOc1ccc2nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)sc2c1 |
159,615,999 | Brc1cc(-c2ccccc2)c2oc3ccccc3c2c1.Brc1cc(I)c2oc3ccccc3c2c1.Brc1ccc2oc3ccccc3c2c1.O[B]Oc1ccccc1.c1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3c2oc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)-c4ccccc4C5)ccc32)cc1 |
95,267,955 | O=S(=O)(c1ccc(Cl)s1)N1CCC[C@@H](C2OCCO2)C1 |
40,621,807 | C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCC(Cc2ccccc2)CC1 |
134,451,970 | CC[C@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)c4ccccc4)C(C)C)CC[C@@H]32)C1 |
100,434,141 | C[C@@H](CNC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccccc1 |
69,955,278 | Cc1ccc2c(=O)n(N3C=C(c4ccccc4)n4c([N+](=O)[O-])cc5c4C(=CCC5)C3=O)c(C)nc2c1 |
1,206,861 | COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)cc1 |
141,638,477 | c1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccc6c(c5)c5cccnc5n6-c5ccccc5)c34)cc2)cc1 |
28,065,460 | C[C@H]1CCCN(c2ccc(C(N)=O)cc2N)C1 |
68,374,981 | CCN(CC)C(=O)c1ccc(C2=CC3(CCC(C(=O)OC(C)(C)C)CC3)Cc3cccc(O)c32)cc1 |
161,827,272 | Nc1nc(/C(=N\O)C(=O)NC2C(=O)N3C(C(=O)O)=C(Sc4cccnc4CSCCNC(=O)[C@@H](N)Cc4cnc[nH]4)CSC23)ns1 |
88,198,958 | Nc1nc(/C(=N\OCF)C(=O)NC2C(=O)N3CC(/C=C/Sc4cc(=O)c5ccc(Cl)cc5s4)(C(=O)O)CS[C@H]23)cs1 |
1,468,961 | O=C(NCc1ccc(F)cc1)[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1 |
86,631,661 | CNC(=O)c1cc(Sc2ccc(Cl)nc2)n(-c2cccc(F)c2F)n1 |
1,908,187 | COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cccs1 |
167,175,155 | CCN(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCn2cc(-c3cnc(S(C)(=O)=O)nc3)nn2)cc1 |
95,199,116 | COc1ccccc1N1CCN(C(=O)Cc2cnc[nH]2)[C@H](C)C1 |
90,402,700 | Cc1cnc(Cn2c(Oc3ccc(Cl)cc3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1 |
137,084,161 | Cc1cc(=O)[nH]c(CCNC(=O)C(C)(C)N2CCCC2)n1 |
70,943,536 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCOCC1 |
163,684,133 | CC/C(Cl)=N/C1=C(OCOC)[C@H]1C |
70,199,453 | CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=CC(O)C1NC(C)=O |
92,459,729 | CC[C@H](C(=O)NCc1ccncc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O |
165,074,934 | CN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3cc(CC(=O)c4nc(CC(=O)CCCC(=O)c5cc(CC(=O)CCCC(=O)CCCC[P+](c6ccccc6)(c6ccccc6)c6ccccc6)cn5C)cn4C)cn3C)cn2C)cn1C.CN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2nc(CC(=O)CCCC(=O)c3cc(CC(=O)c4nc(CC(=O)CCCC(=O)CCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cn4C)cn3C)cn2C)cn1C.I[V](I)I.I[V]I.[CH3-].[CH3... |
158,368,430 | CC#CCC(I)(I)I.COc1ccc(C)c(Br)c1 |
142,294,781 | CCC(C)C(C(=O)N/C(C)=C\C(=O)C(c1ccccc1)c1ccccc1)C(C)C |
118,620,497 | CC(C)(CCCCO[N+](=O)[O-])c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@H]2C3(C)C)c(OC(=O)/C=C/C(=O)O)c1 |
7,786,200 | C[C@H]1CCN(C(=O)CSc2nnnn2C)c2ccccc2S1 |
159,701,533 | C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(CCO)CCCc3ccc(NCCNCCO)c4c3C(=O)c3c(O)ccc(O)c3C4=O)cc2)C(C)C)C1 |
138,480,782 | NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1 |
100,551,505 | CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 |
3,018,484 | NS(=O)(=O)c1ccc(NS(=O)(=O)CCCCCl)cc1 |
126,143,009 | CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4cccc(Cl)c4)c(Cl)c3)C2=O)cc1OC |
135,949,319 | C[C@@H](Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(=O)N1CCNC1=O |
22,220,963 | COC(=O)CCc1cnoc1-c1ccc2c(c1)OCO2 |
11,841,550 | CC1=NN(c2ccccc2)C(=O)C1C1(C2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C |
67,699,336 | CC1(C)Oc2ccc([S+]([O-])C(F)F)cc2C(N2CCNCC2=O)C1O |
89,128,770 | CC1(CN)C2CC21N=O |
15,946,028 | CC(C)(C)OC(Cc1ccccc1)c1ccccc1N |
22,327,372 | CCOC(=O)N(c1ccc(Cl)cc1Cl)c1c(N)cc(N)cc1C(F)(F)F |
153,457,976 | Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(-c6cc(C)c(-c7ccccc7)cc6C)ccn5)cc4)c3)cc2)nc1.[Ir+3] |
57,886,146 | CC(=O)N1CCN(C(=O)c2cnc3c(c2)N(Cc2cc(Cl)ccc2Cl)CCN3)CC1 |
89,563,680 | NOB(ON)C1CC=CC(N2C3=C(CCC=C3)C3CCC=CC32)C1 |
54,182,977 | Cc1nc(-c2ccccc2)nc(NCC(=O)N2C[C@H](C)O[C@@H](C)C2)c1C |
159,427,962 | CCCCOc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1.CCCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2.CCCc1ccc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)s1.Cc1[nH]nc2c1C(C1CCCCC1)C(C#N)=C(N)O2.Cc1cc(N2CCN(C)CC2)n2c(nc3ccccc32)c1C#N |
7,620,218 | O=C(c1cc2cccnc2n(Cc2ccccc2)c1=O)N1CCCc2ccccc21 |
86,649,016 | CCOC(=O)[C@@H]1CC(OS(C)(=O)=O)C[C@H]1C(=O)NC1(C#N)CC1 |
15,942,483 | COc1ccc(-c2c(C#N)c(CNS(=O)(=O)c3cc(F)cc(F)c3)nn2-c2ccc(Cl)cc2Cl)cc1 |
69,666,618 | CC(C)N1CCC(N(C)c2ccccc2C(=O)Nc2ccc(Cl)cn2)CC1 |
160,240,019 | C=C(C)C(=O)OCC(O)COC(=O)C(=O)OCC(O)COC(=O)C(=C)C.C=C(C)C(=O)OCCOC(=O)C(=O)OCC.C=C(C)C(=O)OCCOC(=O)C(=O)OCCC.C=CCC(OC(=O)C(=O)OC(CC=C)c1ccccc1)c1ccccc1.C=CCOC(=O)CCc1ccc(OC(=O)CCC)cc1.C=CCOC(=O)CCc1ccc(OC(=O)NCCCCCNC(=O)C(=C)C)cc1.C=CCOCCC(=O)c1ccc(OC(=O)CCCC)cc1 |
58,374,994 | Cc1ccc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)c4ccc5c(c4)CC=N5)[C@H](C3)[C@H]2C)nn1 |
158,522,567 | Cl.Cl.O=S(=O)([O-])O.[Na+] |
53,305,581 | Cn1cccc1/C=N/c1nc2ccccc2[nH]1 |
23,156,929 | CC(C)N([Si])C(C)C |
59,844,361 | Cc1nc(C)c2nc(C)n([C@@H]3O[C@H](COC(C)(C)C)[C@H](C)C3C)c2n1.[CH].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y] |
125,081,355 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)c(Cl)c2)cc1 |
153,285,186 | CN1[CH]N(c2cccc(-n3c4ccccc4c4ccc(-c5nc6cc(-c7ccccc7)ccc6n5C)cc43)c2)c2ccccc21.[Pt] |
130,269,129 | COc1ccc(N2CC(COc3cccc4ccnn34)OCC2=O)cc1 |
117,602,822 | NC(=O)C1(NCc2cc(-c3ccc(Cl)cc3F)on2)CCSC(O)C1 |
138,673,731 | CC(C)(C(=O)Nc1ccc(-c2cccnc2)c(Cl)c1)c1csc(NS(=O)(=O)C2CC2)n1 |
88,518,845 | CCCCCC(=O)Nc1ccc2ccn(CCCSc3nn[nH]n3)c2c1 |
167,562,997 | C=C1C=Cc2cc(C3=C(F)N=C(C)C3)ccc2C1.C=C1Cc2ccc(C3=C(F)N=C(C)C3)cc2C=C1C(F)(F)F.C=C1Cc2ccc(C3=C(F)N=C(C)C3)cc2CC12CC2.C=C1Cc2ccc(C3=C(F)N=C(C)C3)cc2N=C1C(F)(F)F.C=C1Cc2ccc(C3=CN=C(C)C3)cc2C=C1C(F)(F)F.C=C1Cc2ccc(C3=CN=C(C)C3)cc2CC12CC2.C=C1Cc2ccc(C3=CN=C(C)C3)cc2N=C1C(F)(F)F.C=C1Cc2ccc(C3=CN=C(C)C3)cc2OC12CC2.CC1=NC(F)=C... |
142,591,494 | CCc1c2c(nn1C)COCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31 |
143,723,607 | CN(C)N(C)/C([S-])=C(/[S-])N(C=S)N(C)C.CN(C)n1c([S-])c([S-])n(N(C)C)c1=S.[Pt+4] |
169,944,224 | CNc1cc(C)c(-c2cccc(/C(N)=N\N)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cn1 |
159,321,887 | CCCCCCCN.CCCCCCCNc1n[n+]([O-])c2ccccc2[n+]1[O-].CCCCCCCNc1nc2ccccc2[n+]([O-])n1.NCCCCCCNc1n[n+]([O-])c2ccccc2[n+]1[O-].[O-][n+]1nc(Cl)nc2ccccc21 |
166,487,225 | COCC1(COC)COC[C@@H](COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)O1 |
129,480,907 | CCc1nc(CN2C[C@@H](O)C[C@H]2c2cccc(OC)c2)no1 |
156,681,003 | CC1C[Si](c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1 |
22,371,805 | Cc1ccc(C2(CCO)CCCNC2)cc1 |
97,495,448 | CCN1C(=O)CCC[C@]12CCCN(C(=O)c1sccc1C)C2 |
63,990,947 | N#Cc1cccc(-c2cnc(C3CCNCC3)[nH]2)c1 |
100,117,665 | Cc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)c(C)n1-c1ccccc1Br |
53,885,911 | COCCOC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)sn(-c2cc(C(=O)OCCOC)cc(C(=O)OCCOC)c2)sc2cc(S(=O)(=O)Nc4cc(C(=O)OCCOC)cc(C(=O)OCCOC)c4)ccc23)cc(C(=O)OCCOC)c1 |
162,756,210 | COC(=O)CCCCNc1cc(C)ccn1 |
46,255,971 | COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/c3cccc(Cl)c3)oc12 |
126,582,263 | Cc1nc(CO)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1 |
167,583,541 | CN(C)[C@H](CN)Cc1ccc(C(N)=O)cc1.CN(C)[C@H](CNC(=O)C[C@H](c1ccccn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1.O=C(O)C[C@H](c1ccccn1)C1(C(F)(F)F)CC1.S.S.S.S |
135,561,396 | CCCc1cc(=O)[nH]c(S[C@@H](C)c2ccccc2)n1 |
165,003,913 | CCOC1CC2(CC(c3cn(C)nn3)N1)OCCc1cc(C)sc12 |
159,866,355 | CC(C)C(NC(=O)OCc1ccccc1)C(=O)n1nnc2ccccc21.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](F)[C@@]1(C)OC(=O)C(NC(=O)OCc1ccccc1)C(C)C.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@](F)(CC)[C@@H](F)[C@@]1(C)O.CCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nc2c1ncn2[C@@H]1O[C@]... |
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