CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
161,175,370 | C1CCOC1.NC(=O)CC[C@@H](N)C(=O)Cl |
125,831,355 | COc1cc(/C=C2\C(=O)NC(=O)N(c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(Cl)c1 |
44,465,826 | CNC(=O)Oc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 |
161,359,490 | Cc1c(N(CCN)C2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1C=C(C#N)C2 |
95,033,158 | c1cnc(-c2nc(C[C@@H]3CCCNC3)no2)cn1 |
154,298,894 | Cc1cccc(C)c1C1(C(N)=O)CCCCN1C |
169,154,168 | N/C=C\c1nc(NC2CC(O)C2)nnc1-c1ccc(C(F)(F)F)cc1C(F)(F)F |
142,487,710 | C1=CC(C2C=Cc3c(oc4cc5c(cc34)oc3ccccc35)C2)CC(c2ccc3oc4c(ccc5c6ccccc6oc54)c3c2)=C1 |
118,655,274 | CC(C)Oc1ccc2c(c1)c(-c1ccnc(NS(C)(=O)=O)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 |
100,227,434 | CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O |
50,771,327 | O=C(N/C(=N\Cc1ccncc1)Nc1ccc(Br)cc1)c1ccc(Cl)cc1 |
131,755,909 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
41,023,305 | O=C1N[C@]2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccco2)o1 |
168,382,425 | CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc21.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(CCCCC5)c5ccccc5-6)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7... |
141,770,561 | CCCCCCCCc1ccc(C(OC(c2ccc(CCCCCCCC)cc2)c2cnc(-c3ccc(C#N)cc3)cn2)c2cnc(-c3ccc(C#N)cc3)cn2)cc1 |
141,230,595 | CCCN1CC(C(C)=O)(C(C)=O)CC(C(C)=O)C1C |
51,963,655 | CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)[C@@H](C)NC(=O)c2ccoc2)c1 |
124,966,069 | O=C(c1cnco1)N(c1ccc(F)cc1)[C@H]1COC2(CCNCC2)C1 |
141,930,479 | C=CN1CCCCC1.CC1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(CC4CCCCC4)n3)n2N)CC1 |
145,678,177 | CNC.CNC(=O)C1C(=O)C2C(=O)C3=C(O)c4c(O)cccc4CC3CC2CC1O |
144,251,253 | CC.CNC.COc1cc(C(=O)NC2CCN(C)CC2)ccc1N |
167,253,504 | CC1(C)C=Cc2ncncc2C(=O)N1 |
97,155,701 | Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)NCCN1CCCC[C@H]1CO |
98,122,425 | O=C1[C@@H]2[C@@H]3C[C@H]4[C@@H]2C(=O)[C@H](Br)[C@@H]4[C@H]3[C@H]1Br |
19,106,762 | Fc1ccc(C(F)(F)c2ccc(I)cc2)cc1 |
124,735,387 | OC[C@@H]1CCC[C@@H]1N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21 |
153,484,640 | [CH].[CH].[Rh+3].c1ccc([C@H]2CC[C@H](c3ccccc3)[PH+]2c2ccccc2[PH+]2[C@@H](c3ccccc3)CC[C@@H]2c2ccccc2)cc1 |
153,767,455 | C=Cc1c([N+](=O)[O-])cc(OC(C)=O)c(OC(C)=O)c1[N+](=O)[O-] |
87,922,259 | CCCCC(=O)NCC(F)F |
5,421 | CN(C)c1ccc2c(-c3ccc(N)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 |
137,415,279 | CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(NC(=O)c3[nH]nc4c3C(C)(C)Cc3cnc(N)nc3-4)cc2)CC1 |
143,759,981 | CC(N)c1ccc2c(c1)[nH]c(=O)c(=O)n2C |
806,693 | CCc1ccc(OCC(=O)N2CCOCC2)cc1 |
143,019,627 | CCCCC(=O)N[C@H](CCC(=O)NO)c1ccc(-c2ccccc2)cc1C(=O)N(C)CCc1ccccn1 |
159,843,249 | COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1cc-2ccn1 |
87,544,823 | CC(C)(C)ON(C=O)C1=CC(=S)CC=C1 |
141,812,002 | CC1(C)C=C(c2cccc[n+]2O)c2ccc(C#N)cc2OC1 |
25,175,701 | COc1ccc(C(C)N(C)C(=O)c2cc(C)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@H](C)c3ccc(C)cc3)c2)cc1 |
27,034,040 | Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C(=O)c2c(C)nn(C)c2C)c1C |
89,276,902 | C[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(CCc3nn[nH]n3)CC2)O1 |
145,283,451 | CC.CC(C)Oc1ccc([N+](=O)[O-])cc1/C=[Ru]/Cl.CC(C)c1cccc(C(C)C)c1N1C(CCl)C2(CCCCC2)CC1(C)C |
125,034,407 | C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O |
95,552,591 | COCCNC(=O)[C@@H]1CCCN(C2CCN(Cc3nc(C(C)C)no3)CC2)C1 |
60,036,773 | CC(C)(C)OC(=O)N1CCS[C@H]1C(=O)N[C@@H](CCO)c1c(F)cccc1F |
69,110,888 | COc1cc(C(=O)NC2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc(OC)c1OC |
68,377,164 | CCCC/C(=C/C(C)=O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
158,671,852 | [N-]=[N+]=NCCC(=O)CCC(=O)ON1C(=O)CCC1=O |
97,398,405 | C=CCN1CCOC[C@]2(C1)CN(C(=O)c1ccnnc1)CCO2 |
142,631,937 | CC(NC(=O)CN1C(=O)N(Cc2ccccc2)[C@@](C)(c2ccc(CO)cc2)C1=O)(NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)O |
19,919,036 | CSCCc1nc(-c2cccs2)nc2ccccc12 |
68,449,602 | CN(C)c1ccc2nccc(CN3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)C3(C)C)c2c1 |
168,389,031 | CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C5(C)CCCCC45C)cc4c3B(c3cc(C(C)(C)C)cc5c3N4C3(C)CCCCC53C)c3oc4ccc(C(C)(C)C)cc4c32)c(-c2ccccc2)c1.Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2ccc3c(sc4ccccc43)c21.Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc... |
143,893,753 | COC(=O)c1ccccc1-c1cc2cc(Cl)ccc2[nH]1 |
118,102,048 | CCOCC(C)N/C(=N/C(CC(N=O)c1ccc(F)cc1)NC)NC(=O)C1NC(C)OC1C |
57,590,895 | Cc1cscc1-c1ccc2ccn3c(=O)[nH]nc3c2c1 |
12,223,356 | O=C1c2ccccc2N(Cc2ccc(Cl)cc2)C2=NCCCN12 |
5,737,804 | COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccccc3)C1=O)OCO2 |
59,448,905 | [C-]#[N+]C([N+]#[C-])=C1Sc2c(C#N)c3c(c(C#N)c2S1)SC(=C1C(=O)N(c2ccccc2)N=C1C)S3 |
16,453,564 | Cc1cccc(C)c1OCC(=O)Nc1nc(-c2ccc(F)cc2)ns1 |
44,599,893 | Cc1ccc(-c2cc(C(=O)NC(C)c3ccc(C)o3)cc(-n3cnnn3)c2)c(F)c1 |
165,402,772 | CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4Cc4cnco4)cc3)c2O1 |
157,807,533 | Cc1oc(-c2cccs2)nc1CNC12CC3CC(CC(C3)C1)C2.c1csc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)co2)c1.c1csc(-c2ncc(CNC34CC5CC(CC(C5)C3)C4)s2)c1.c1csc(-c2nnc(CNC34CC5CC(CC(C5)C3)C4)o2)c1 |
93,291,319 | CC[C@@H](Nc1ccccc1SC)C(C)C |
4,126,346 | O=C(Nc1cccc(Cl)c1)Nc1ccc(F)c(F)c1 |
29,258,251 | CN1CCN(Cc2cn[nH]c2-c2ccc3c(c2)OCO3)C[C@@H]1c1ccccc1 |
161,205,021 | C=CCCC.NCC(=O)O |
139,568,444 | CC1(C)c2ccccc2-c2cc(Nc3ccc(-c4ccc5cccc(-n6c7ccccc7c7ccccc76)c5c4)cc3)ccc21 |
142,711,991 | c1ccc(-c2ccc3c(c2)c2ccccc2c2cc4c(cc32)[nH]c2ccccc24)nc1 |
87,144,936 | CC(C)(C)O[Si](CCCC[Si](OC(C)(C)C)(OC(C)(C)C)C(C)(C)C)(OC(C)(C)C)C(C)(C)C |
8,930,168 | CC(=O)c1cccc(NC(=O)CN2C[C@H](C)C[C@@H](C)C2)c1 |
145,436,058 | CC(=O)OCC(=O)c1ccc2c(c1)C(O)(O)Oc1cc3c(cc1-2)CCCC3=O.CC(C)(C)OC(=O)N1CCCC1.COC |
167,627,364 | COc1cc(F)ccc1-c1cn(CC(F)F)c(C)c(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)nc34)c(F)c2)c1=O |
2,286,748 | CC(C)CCC[C@H](C)NC(=O)C1c2ccccc2Oc2ccccc21 |
92,681,419 | CC(C)C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccc1 |
124,754,878 | CC(C)n1cnnc1CN(C)CCN1CCCC[C@@H]1C |
69,289,891 | O=C(O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)ccc3ccccc32)CC1 |
137,107,732 | O=C(O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1I |
87,928,236 | CCCCCCCCCOc1cc(/C=C/C(=O)N2CCN(CC(O)c3ccc(-c4ccccc4)cc3)CC2)cc(OCCCCCCCCC)c1O |
167,000,553 | [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)CC)C(=O)NCc1ccc(F)cc1 |
100,035,175 | Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(N3CCCC3=O)cc1)CC(C)(C)O2 |
90,659,647 | Cc1ccc(O)c(N)c1.Nc1ccccc1O.O=C(O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1 |
137,071,632 | CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1C[C@H]1C(=O)O |
168,878,255 | COC(=S)c1ccc(C)c(C)c1Cl |
59,275,875 | Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCCF)C2 |
138,491,112 | CC(C)C(=O)ONc1cccc(NC(=O)c2ccccc2N)c1 |
95,868,807 | O=C(NCCSCc1cccc(Cl)c1)[C@H]1NCCc2[nH]cnc21 |
153,743,237 | COc1cc(Br)c(OC)c(C(=O)P(C(=O)c2c(OC)cccc2OC)c2ccccc2)c1OC |
59,715,011 | Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)NCC(=O)O)CCCCC3)CC2)cc1 |
169,213,912 | CC.CC(C)CN(C)C[C@H]1CN(CCCN)CCO1.[H][H] |
159,019,815 | CC1C(C)C2CC1C1C3CC(C(C(=O)OC(C)(C)C)C3C(=O)NSOOC3CCCCC3)C21.CC1C(C)C2CC1C1C3CC(C(C(=O)OC(C)(C)C)C3C(=O)OC3C(=O)OCC3(C)C)C21.CCOC(C)OC(=O)C1C2CC(C1C(=O)OC1COC(=O)C1)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OC1CCOC1=O)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OC1COC(=O)C1)C1C3CC(C(C)C3C)C21 |
89,711,845 | CC1(C)c2cc(N(c3ccc4ccccc4c3)C3C=CC=CC3)ccc2-c2ccc(-n3ccc4cc(-c5ccccc5)ccc43)cc21 |
88,214,061 | CCO/N=C(C(/C)=N/OCc1ccccc1/C(=N\OC)C(=O)NC)\c1ccc(C#Cc2cccc(C)c2)cc1 |
15,701,558 | CN(O)C(=O)C1CCCCC1 |
59,840,413 | COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCN(C)CC2)cc1 |
18,422,082 | Cc1ccc(NC(=O)c2cccc3c2oc2ccccc23)cc1NC(=O)c1cccc(OC2CCN(C(C)C)CC2)c1 |
118,332,734 | Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccc(OCC(C)C)nc1 |
118,379,200 | C[C@@]1(C(=O)O)OC2(CCCCC2)O[C@H]1c1ccc(Cl)cc1 |
138,591,668 | CC(C)CC(NC(=O)C(N)CCCNC(=O)O)C(N)=O |
155,259,126 | NCC1CCCCCC2CC2CC1 |
89,905,021 | Cc1cnc(Nc2cc(O)c3ccccc3c2)nc1Nc1ccc2c(c1)NCO2 |
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