CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
1,354,735 | COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC |
481,013 | CCc1c(C)[nH]c(=O)c(NC)c1Cc1cc(C)cc(C)c1 |
126,062,379 | CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 |
59,026,422 | CCOC(=O)[C@H]1CN(c2ncccn2)C[C@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1 |
44,187,578 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C(=C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 |
69,574,309 | COC(=O)c1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3C(CC(=O)C3CCCC3)C2=O)c1 |
92,299,541 | c1c[nH]c([C@@H]2CC[C@@H](c3ccc[nH]3)N2)c1 |
169,631,696 | CNC(=O)c1cc(OCC#N)c(NCC#Cc2sc3c(NC4CCN(C5CC5)CC4)cccc3c2CC(F)(F)F)cc1F |
162,301,485 | O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1.O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1.[H+].[H][H].[Y+3].[Y+3] |
169,172,024 | CCCOc1ccc(S(=O)(=O)N2CCC(CCONO)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC(CC)C=C2CCC |
118,123,436 | CNC(=O)[C@]12CC1[C@@H](n1cnc3c(N)nc(C#Cc4ccc(Cl)s4)nc31)C(O)[C@@H]2O |
142,566,922 | CNCCC(Oc1cccc(N2CCN(C)c3nc(N(C)C)ccc3C2=O)c1)c1cccs1 |
136,343,532 | O=c1[nH]c2c(c(C3=CC=C3)nn2CCCN2CCCC2)c2c1CCCC2 |
26,592,002 | CC[C@H]1CCc2sc(C(=O)Nc3cccnc3)cc2C1 |
67,221,031 | c1cc(CCNc2nn3cc(-c4ccsc4)nc3s2)ccn1 |
19,897,617 | Cc1cc2c(cc1C)C(=O)N(CCCN(C)CCc1ccco1)C2 |
166,645,109 | Cc1nc(NCc2cnn(Cc3nccc(C(F)(F)F)n3)c2)cc2c1NC(=O)[C@H](C(C)C)N2C |
97,363,833 | Cc1cnc(C(=O)N2CC[C@@H]3OCCC[C@]3(COCC3CC3)C2)cn1 |
58,602,732 | CC(C)(C)Cc1cnc2c(c1)OCCO2 |
99,636,827 | CC[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OC |
97,937,089 | COc1ccc(/C=N\NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(C(=O)O)c1OC |
14,090,586 | CC1CN(C)CCN1Cc1ccccc1 |
67,337,375 | C(=C1CCCN=C1c1cccnc1)c1ccc(Oc2ncccn2)cc1 |
145,849,981 | COC(=O)C1CC2CC1C1C3C=CC(C3)C21C |
158,607,067 | C.CNc1cc([C@H](CC(=O)CC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.Nc1cc([C@H](CC(=O)CC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2n[nH]nc2n1 |
93,604,595 | C[C@H]1CCCCN1C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 |
89,163,018 | C=C1COc2ccc(C)cc2N1C |
25,059,670 | Cc1cc2c(=O)c3cccc(CC(=O)O)c3oc2c(C)c1C |
168,188,256 | CC.Cc1cc2ncc(CN3CC(Oc4ccc(C#N)nc4)C3)cc2[nH]c1=O |
124,455,836 | O=C(Nc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 |
18,587,035 | CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 |
56,591,219 | C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CC[C@H](O)[C@@H]2O)C1=O |
67,426,762 | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1 |
43,161,271 | CCc1cccc2c(C(=O)C(C)C)c[nH]c12 |
143,037,539 | C=C(NCCOC)OC |
47,025,956 | O=c1c2cccnc2ncn1Cc1noc(-c2ccc(Cl)cc2)n1 |
59,013,516 | COP(=O)(OC)C(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(OC)OC |
46,291,427 | COc1ccc(Nc2ncnc3sc(C)c(S(=O)(=O)N4CCCCC4)c23)cc1Cl |
117,623,908 | CC1(C)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cn3)ccc2-c2c1cc1c(-c3ccccc3F)c3c(cc1c2-c1ccccc1F)C(C)(C)c1cc(-c2ccc(N(c4ccccc4)c4ccccc4)cn2)ccc1-3 |
155,334,783 | c1ccc(-c2ccccc2-c2c3ccccc3c(-c3cc4c(cc3-c3ccccc3)oc3ccccc34)c3ccccc23)cc1 |
168,990,720 | CC(C)(C)OC(=O)n1cc(-c2ccc3cnc(Cl)nc3c2)cn1 |
130,416,810 | CC(C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |
157,600,209 | CC(C)OC(=O)/C(=N/c1ccccc1Br)C(C)C.O=C=O |
90,652,107 | Cc1cccc(N2CCN(CCC(=O)NCc3c[nH]c(=O)[nH]c3=O)CC2)c1 |
71,040,949 | CC(C)OC1CC=C(c2nnc(-c3cccc4c3CC[C@@H]4NCc3ncc[nH]3)s2)C=C1N |
158,463,373 | C=CCOC1CC(n2cc(I)c3c(N=CN(C)C)ncnc32)OC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CN(C)C=Nc1ncnc2c1c(I)cn2C1CC(O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1 |
87,723,385 | C=C(C)COCC(C)C[Si](OCC)(OCCO)OCCO |
71,227,530 | Cc1cc(/C(F)=C/c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)nn1C1CCCCO1 |
157,863,376 | CC(C)(C)Cc1ccccc1.O=C=O |
134,540,047 | CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H](O)C2)c1 |
70,392,076 | O=C(NC(=O)c1ccccc1)Nc1ccc(Oc2ncc(-c3ccccc3)cn2)cc1 |
162,233,421 | CCC(=O)c1cccc(CCC(=O)Cc2ccc3ccccc3c2)c1.CCC(=O)c1cccc(NCC(=O)Cc2ccc3ccccc3c2Br)c1.CCC(=O)c1cccc(NCC(=O)Cc2ccc3ccccc3c2Cl)c1.O=C(CCc1ccc(Cl)cc1)Cc1ccc2ccccc2c1.O=C(Cc1cc(Cl)nc(Cl)c1)Cc1ccc2ccccc2c1.O=C(Cc1ccc2ccccc2c1)Oc1cccc(Cl)c1.O=C(Cc1ccc2ccccc2c1)Oc1cccc(F)c1.O=C(Cc1ccc2ccccc2c1)Oc1ccccc1 |
138,706,235 | CC(O)C(N/C=C\C(N)=O)OC(O)O |
167,260,328 | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4=CCC(F)C=C4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
94,382,238 | C[C@@H]1C[C@H]1c1ccc(CN(Cc2ccn(C)c(=O)c2)C2CC2)o1 |
144,319,457 | Cc1ccc(O)c(C(Nc2ccc(F)cn2)c2ccc3cccnc3c2)c1 |
88,807,883 | CCCCOP(=O)(OCCCC)OP(=O)(OCCCC)OSCCCC |
45,809,501 | O=C(CN1CCCC1=O)NCc1cccnc1N1CCOCC1 |
164,803,566 | Clc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccccc1)c1csc2ccc3ccccc3c12 |
90,168,659 | COCCOc1nc(C)c(Cl)cc1NC(=O)Nc1c(C)c(-c2cnn(C)c2)nn1-c1ccccc1 |
117,772,868 | CC(CF)Oc1cc(F)ccc1[N+](=O)[O-] |
139,750,477 | O=C(CCl)NCCCOc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1 |
166,780,167 | CCOC(=O)/C(N)=C/N(N)C12CC(C1)C2 |
76,282,270 | O=c1[nH]c2c(sc3nc(-c4cccs4)ccc32)c(=O)n1-c1cccc(C(F)(F)F)c1 |
5,073,968 | CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 |
66,546,878 | CCc1ccnc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1 |
126,437,178 | COc1cccc([C@H]2CCN2C(=O)NCc2cn(C)nc2C)c1 |
6,616,524 | Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] |
165,340,998 | C=CCN1C(=O)CN=C(c2cccc(F)c2)c2cc(CC)sc21 |
126,417,799 | COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3n[nH]c(CCC4CCCC4)n3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 |
137,123,497 | CC(C)NC(=O)Oc1c[nH]c2ncc(-c3c4c(n(C)[n+]3[O-])CCCC4)nc12 |
53,318,071 | Cc1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2N)cc1 |
88,077,625 | C/C=C(\O)CCCOC(=O)CCCCC(=O)OCCC/C(O)=C/C |
143,395,836 | O=C(O)/C=C1\NSc2ccccc21 |
153,587,526 | CC(C)N([Si](C)(C)C)[Si](Cl)(Cl)[Si](Cl)(Cl)Cl |
90,043,170 | CC(C)C(O[Si](C)(C)C(C)(C)C)C1COC(C)(C)[N+]1(N=[N+]=[N-])C(=O)O |
123,629,331 | CC(C)Oc1ccc(-c2nncs2)cc1C#N |
88,668,099 | CS(=O)(=O)OC(COC(=O)CCl)[C@H](NC(=O)OCc1ccccc1)C(N)=O |
125,826,633 | C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 |
97,266,931 | CC(C)C[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(=O)O |
160,200,456 | Cc1ccc(C)c(C)n1.Cc1ccc(C)c(C)n1.Cc1ccn(C)c1C.Cc1ccn(C)c1C.Cc1ccn(C)n1.Cc1ccn(C)n1.Cc1ccnc(C)c1C.Cc1ccnn1C.Cc1ccnn1C.Cc1ccoc1C.Cc1nccn1C.Cc1nccn1C.Cc1ncco1.Cc1nccs1.Cc1nccs1.Cn1ccn(C)c1=O.Cn1ccnn1.Cn1ccnn1 |
136,707,004 | Cn1ncc2c(=O)[nH]c(CN3CCC[C@@H]3C3CCCCC3)nc21 |
154,670,364 | CC.CCN1CCC(N2CCC(CC(C)C)C(F)(CC)C2)CC1 |
138,546,655 | O=C(OI)c1nnc(CCc2ccccc2)s1 |
155,587,444 | CC(=O)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cn2)CC1 |
1,170,152 | COc1ccc(NCc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)o2)cc1 |
87,403,761 | COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)OCC(O)CO)c1 |
142,748,899 | CC(c1ccc2nccnc2c1)N1CCN(c2ncc(C(O)(F)C(F)F)cn2)CC1 |
165,162,282 | CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(O)(C5CC5)CC4)nc3cc2OCC2CC2)[n+]1[O-] |
145,412,851 | C=C/C=C(\C=C/C)c1ccc(-c2c3ccccc3c(-c3ccc(Nc4ccccc4N)cc3)c3ccccc23)cc1.Cc1ccccc1 |
139,474,137 | CCN(CC)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c21 |
125,157,803 | COc1ccccc1[C@H]1CCCN1C(=O)c1cnc(SC)nc1 |
142,337,234 | C#C.C=CC.COCc1cccc2c1C[C@@H](C(=O)O)C2 |
37,963,663 | COc1ccccc1CNC(=O)Cc1csc(-n2cccc2)n1 |
142,233,919 | C=CCOC.CCCCNC=O |
58,143,364 | CC(=O)CC(CC1CCN(C)CC1)N(C)C |
68,841,813 | CCOC(=O)Nc1cc(C#N)c([C@H](O)CNC(C)(C)C)cc1F |
144,130,207 | C=C/C(C=O)=C\N=C1\C=C2CC(C3=C(NP=C)N=CCC=C3)CC2=CC1 |
69,515,803 | CN(C)CCC1(c2ccc(N3C(=O)[C@@H]4[C@H](N)CCN4C3=O)cc2)CC1 |
169,423,642 | C.COC(=O)c1cc2c(Br)ccc(F)c2[nH]1.COC(=O)c1cc2c(C#N)ccc(F)c2[nH]1.N#Cc1ccc(F)c2[nH]c(C(=O)O)cc12 |
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