CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
53,038,013 | O=C(c1ccccc1F)N1CCC(CCOc2ccc(F)cc2)CC1 |
72,009,805 | N#Cc1cc([N+](=O)[O-])cnc1NCc1ccccc1OC1CCC1 |
136,106,440 | CC(C)c1ccc(-c2ccc(O)c(-c3nc4ccc(C(=O)N5CCOCC5)cc4[nH]3)c2)cc1 |
25,788,370 | CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 |
53,341,513 | CC1(C)C(=O)N(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccc(OC(F)(F)F)cc21 |
92,607,935 | COc1cccc(CC(=O)N2CCc3nc([C@H]4CCN(C)C4)ncc3C2)c1 |
89,659,760 | N/C(=N/c1cc(SCC(F)(F)F)c(Cl)cc1Cl)C(F)F |
134,507,596 | COCCO[C@@H]1[C@H](C)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21 |
93,120,068 | CCn1cc([C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)c2cccc(F)c2)c2ccccc21 |
161,039,709 | NCc1ccccc1N.O=C(Cl)c1ccc(C(=O)Cl)cc1.O=C(Nc1ccccc1CO)c1ccc(C(=O)Nc2ccccc2CO)cc1.c1ccc2c(c1)COC(c1ccc(C3=Nc4ccccc4CO3)cc1)=N2 |
140,473,849 | CCC1(CC)C(NC(=O)Nc2c(Cl)cccc2Cl)C2C(C(=O)O)C2C1(NC(=O)OC(C)(C)C)C(=O)O |
52,373,739 | C[C@H](c1ccccc1)N1CC[C@H](NC(=O)NCCNc2cnccn2)C1 |
142,681,768 | CC(C)c1cccc(C(C)C)c1OC(=O)CCCCC(N)N |
121,368,960 | CCCCCCCCCCCCCCOC(C)OC(C)C |
126,099,058 | O=C1CCCC2=C1C(c1cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c1)C1=C(CCCC1=O)O2 |
58,588,028 | CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NCc3ccc(C)cc3)cc2)n1 |
68,487,832 | CCCCOC(=O)[C@H]1CN(c2ccc(C3CCSCC3)cc2)C(=O)O1 |
163,275,443 | CCN(C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)S(=O)(=O)NC(=O)OC(C)(C)C |
159,227,613 | Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(N)nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1NC[C@H]2C |
88,424,888 | CCC(CC)C(=O)OC(C)OC(=O)C1=C(/C=C\c2cccnc2)CS[C@@H]2[C@H](NC(=O)/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(N)n3)C(=O)N12 |
125,584,068 | CCOc1cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc(Br)c1OCc1ccc(Br)cc1 |
124,604,128 | COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(OC)c(I)c5)c(=O)n42)c2ccccc2CC3)c1 |
19,353,928 | CCCCCc1nc2ccccc2n1-c1ccccc1 |
143,196,051 | CC.CC(C)=CCC1c2c(C)cc(=O)oc2C=CC1C.P |
87,408,735 | COc1ccc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@H](Br)[C@H]3OC(C)=O)cc2/C=C/Br)cc1 |
11,593,553 | CCOC(=O)C1CCC(=NO)CC1 |
169,927,057 | [H]/N=C(\N(C)C)n1c(C)ccc1C |
166,151,703 | CCOC(=O)c1[nH]c2c(Br)c(Cl)ccc2c1CCCOc1cccc2c1C1CCC2C1 |
19,699,250 | COn1c(=O)[nH]c(=O)c2c1nc(C1CCCC1)n2Cc1ccccc1 |
24,952,714 | CC(C)(C)[C@H](NC(=O)n1c(=O)n(Cc2ccccn2)c2ccccc21)C(N)=O |
82,658,765 | NCc1nccc(-c2cccc(F)c2)n1 |
95,635,889 | CC[C@@H](C)[C@@H](CO)NC(=O)Nc1cccc(OCCOC)c1 |
92,208,905 | C[C@H]1C[C@H](C)CN(c2cc(Nc3ccccc3C(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1 |
92,463,167 | COc1ccc(C)cc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 |
53,818,423 | C[C@]12CCC3=C(CCc4cc(OC(=O)c5ccccc5)ccc43)[C@@H]1CC[C@H]2OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
22,495,608 | CC(=O)C(=O)OC1(c2cc(F)c(Cl)c3ccoc23)CCN(Cc2ccccc2)CC1C |
160,807,095 | C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(N)cc1.C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 |
149,400,308 | CNCC(=O)CCCCCCCNC(=O)OC[C@H](CC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC)C(C)C |
161,073,741 | Cc1ccc2c(c1)C(=Cc1[nH]cc(CCC(=O)O)c1C)C(=O)N2.Cc1ccc2c(c1)C(=O)C(=O)N2 |
139,978,332 | CCCCONc1cccc(C(C)(C)CC(C)(C)C)c1 |
100,348,420 | S=C(NCC1(c2ccccc2)CCOCC1)Nc1cnc(Br)cn1 |
137,550,389 | CCn1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])n1 |
3,212,583 | COC(=O)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1 |
163,822,460 | C/C=C(\NC(=O)c1cc(C2=CC=CCC2)cc(CNC(=O)OC(C)(C)C)n1)C(=O)O |
70,804,265 | COc1ccc(CCOc2cccc(-c3cccc(NC(=O)c4ccccc4)c3)n2)cc1OC |
146,422,354 | CCOc1ncc(Nc2cc([C@@H](COC)CC(=O)O)ccc2[C@@H](CC)N2CCOCC2)cn1 |
145,175,362 | COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)NS(=O)(=O)Nc2ccc(C)c(C)c2)cc1 |
164,954,131 | C#Cc1ccc([C@@H](O)Cn2nnc(Cn3cnc4scc(C(N)=O)c4c3=O)n2)s1 |
159,320,868 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6ccc(-c7cccnc7)nc6)c5)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6ccc(-c7ccncc7)nc6)c5)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6ccc(-c7ccccn7)cn6)cc5)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6ccc(-c7cccnc... |
117,675,857 | C=C1/C=C\C=C/CC(C)(C)c2cc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4ccccc4c3)ccc21 |
157,673,352 | COP(C)(=O)OC.NCCC(O)CN |
167,251,703 | C[C@H](CN)c1cc(C(F)(F)F)ccc1F |
156,240,064 | CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3CC[C@H]2C2CC2)C1=O |
86,608,090 | Nc1cncc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)c1 |
22,130,291 | CC(C)c1nc(CCCOC(N)=O)n(CCc2ccncc2)c1Sc1cc(F)cc(F)c1 |
1,360,714 | Cc1ccc(S(=O)(=O)NC[C@H](Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 |
75,958,997 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O |
2,781,304 | CC(C)C[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(F)c(Cl)c1 |
170,425,301 | CC(=O)N1CCn2c(ccc2C(=O)N[C@H](C(=O)Nc2ccc(-c3c(C(F)(F)F)ccnc3C)cc2)C2CCC(F)(F)CC2)C1 |
155,743,753 | Cc1nc(NCc2cccc3c(F)coc23)c2cn(C3(C(F)F)CC3)c(=O)cc2n1 |
124,382,796 | O=C1C2=C(C(=O)N1c1ccc(Cl)cc1)[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1S2 |
154,263,784 | CCCCCCCCCC(=O)Oc1ccc2[nH]ccc2c1 |
170,736,704 | CNC(=O)CCn1c(=O)c(=O)n(C2CCOCC2)c2ccc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)cc21 |
92,997,711 | Cc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)o1 |
58,241,586 | CCn1c2ccc(C(=O)/C(CCc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21 |
140,004,677 | c1cnc2cc(C3(c4ccc(N5CCOCC5)cc4)CCC3)nn2c1 |
41,077,045 | C[C@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 |
156,423,247 | CC(C)Nc1nc(NC2CC2)nc(C2=C(F)C(O)CCC2)n1 |
159,222,012 | O=C(COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1)CC1COC1 |
87,870,127 | O=CN[C@H]1CCCCN(CC(O)COc2ccccc2)C1=O |
20,396,376 | C=C(Cl)P(=O)(OCCO)OCCO |
57,775,229 | CC(C)(C)c1cncc(CC(N)=O)c1 |
170,322,848 | COC(=O)N1C[C@@H](n2c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)OC(=O)c4ccc5nc(Cc6cc(F)c(-c7cccc(OCc8ccc(C#N)cc8F)n7)cc6F)n([C@@H]6CN(C(=O)OC)C[C@H]6OC)c5c4)cc32)[C@H](OC)C1 |
146,267,887 | [H]/N=C(\Cl)SC(F)CCC |
68,725,801 | COc1ccc(C(C)(I)Nc2nc(N3CCCCC3)nc3ccccc23)cc1 |
134,522,999 | COc1cc(Cn2c(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)nnc2-c2cccc(OC)n2)on1 |
117,863,886 | Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)N4CC[S+]([O-])CC4)cc3)(CCCc3ccc(OCC(=O)N4CC[S+]([O-])CC4)cc3)C2)nc1Cl |
167,435,814 | O=[N+]([O-])c1ccc[c-]c1[O-].[Ti+2] |
157,510,655 | BrCCOc1ccccc1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CCN.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(c1ccc(Cl)cc1)c1ccccn1.CCN(CC1CCN(CCOc2ccccc2)CC1)C(c1ccc(Cl)cc1)c1ccccn1.CCN(CC1CCNCC1)C(c1ccc(Cl)cc1)c1ccccn1.CCNC(c1ccc(Cl)cc1)c1ccccn1.O=C(c1ccc(Cl)cc1)c1ccccn1 |
8,105,702 | C[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccccc1Oc1ccccc1 |
134,314,486 | CC(=O)NC1C(OCCOCCNC(=O)CN(CC(=O)NCCOCCOC2(NC(C)=O)COC(CO)C(O)C2O)C(Cc2ccc(CNC(=O)C3CCC(OP(C)(=O)O)CC3)cc2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O |
17,798,025 | O=C(NS(=O)(=O)c1ccsc1)OCCc1ccc2c(c1)OCO2 |
166,155,569 | Cc1nc(-c2ccc(NC(=O)c3cccc(OCC(=O)O)c3)cc2)co1 |
58,388,133 | [C-]#[N+]C1CC(C)(C)CC(C)(C)C1=O |
124,706,433 | CC(=O)N[C@@H](C)Cc1cc2ccccc2o1 |
143,486,673 | Cc1ccccc1OCC(=O)Nc1ccc(C(=O)Nc2cc(C#N)cc(C(C)(C)O)c2)nc1 |
139,529,588 | CN1CCC[C@@H](C(=O)N2CCc3nc(Nc4ncc5cc(C6COC6)nc(N6C7CCC6CC7)c5n4)ccc3C2)C1 |
58,652,876 | Cc1cc(O)c(-c2c(O)cc(O)c3c(O)c4c(cc23)OC(C)C(C)C4=O)c2cc3c(c(O)c12)C(=O)C(C)C(C)O3 |
158,567,277 | CC(=O)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)C(F)(F)C(=O)CCc1ccccc1)C(C)C)C(C)C.CC(C)[C@H](NC(=O)C(=O)O)C(=O)N1CCCC1C(=O)N[C@H](C(=O)C(F)(F)C(=O)CCc1ccccc1)C(C)C |
158,580,010 | C.C.Cc1ccc(S)cc1.Cc1ccc(SCCC=O)cc1 |
167,620,414 | CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCC[C@@H](C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC[C@@H](C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3 |
156,045,880 | CCc1nn(CC(C)(C)COC(=O)c2cccc(C#N)c2)c2c1C(=O)NCCCOCCC2 |
58,155,327 | COc1ccc(CC[C@@](C)(CO)c2cc(Br)ccc2F)cc1 |
59,923,712 | CN1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(-c4cncnc4)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1=O |
167,005,075 | CN1C(=S)[C@@H](CCCCC(=O)c2ncn(Cc3ccc(-c4cnc5c(c4)OC[C@H](CCCCC(=O)c4ncn(Cc6c(F)cccc6F)n4)C(=S)N5C)cc3F)n2)COc2cccnc21 |
154,128,992 | CCCCCCCCCCCCCCCCCC(C)NCC(O)CCN |
20,191,784 | CCC(CC)C(C#N)(CCC(OC(C)=O)C(CC1Oc2ccccc2O1)[N+](=O)[O-])c1ccc(OC)c(OC)c1OC |
57,684,220 | Cc1ccccc1C1C(=O)c2sc3nc4c(c(=O)n3c2C1=O)CCC4 |
877,949 | Cc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1 |
122,685,002 | CCCCC(CC)(C(=O)OC)C1CC2CC1C1CCCC21 |
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