CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,897,074 | [C-]#[N+]c1cc(C)c(NC(=O)C[N+]2(CC)CCCC2)c(C)c1.[Y] |
92,418,647 | Cc1cc(=O)n2[nH]c([C@H]3CCCCN3C(=O)Cc3nonc3C)cc2n1 |
153,997,370 | Cc1cc(C)cc(P(c2cc(C)cc(C)c2)C2Oc3cccc(-c4cccc5c4OCO5)c3O2)c1 |
117,949,124 | CCC(NC(=O)N1CC(=O)Nc2cc(C(C)C)cnc21)c1ccc(OC(F)(F)F)cc1 |
139,406,314 | c1ccc(-c2cc(-c3cc(-c4ccc5oc6cccnc6c5c4)ccc3-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)n2)cc1 |
7,010,732 | N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc2ccccc2c1 |
18,965,812 | CCOC(=O)c1ccc(C#CC2=CCC(=S)C=C2OC(C)(C)C)cc1 |
135,816,332 | CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OC(C)C(C)OC)[nH]c(=O)c2nn1C |
11,670,968 | O=C(O)C(C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 |
153,809,070 | OCc1ccccc1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1 |
87,115,707 | C[C@H](CCC(=O)NCCC(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
167,203,206 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(C(=O)OC(C)(C)C)C3)cc2OC(F)F)N1CC(F)(F)CO |
139,792,758 | Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(COc1ccc(C=C3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc1)O2 |
19,759,611 | O=C(O)CNC(=O)OC/C=C/c1ccccc1 |
58,022,218 | CC(C(=O)c1ccc(Cl)c(N)c1)c1ccccc1 |
82,147,686 | Nc1ccc(OCCCn2c(Br)cccc2=O)cc1 |
129,547,957 | Cc1cncc(CN2CCC[C@]3(C[C@@H](NC(=O)OCC(C)C)CO3)C2)n1 |
125,070,664 | O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 |
53,229,179 | CCc1ccc(-c2cc(=O)cc[nH]2)cc1 |
2,094,530 | COc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)cc(OC)c1C |
68,885,357 | CN(Cc1ccc(C2=NCCN2)cc1)C(=O)/C=C/CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl |
157,424,684 | C#CCCC(=O)O.C#CCCC(N)=O.COc1c(C)cnc(Cn2cc(C#CCCC(N)=O)c3c(Cl)nc(N)nc32)c1C |
167,112,422 | Cc1csc(NC(=O)c2cnc(I)cn2)n1 |
167,308,765 | CN1Cc2c(C3Cc4cc(N)cc5c4C(C)(C3)CN(C3CC3)C5)c(N)cc3c2C(C2CC2)(CCC3)C1 |
57,301,311 | CC(CCCC(C)(C)C(F)(F)F)CCNc1ccc(C(=O)O)cc1 |
146,268,213 | c1cc2c(cc1[C@H]1OC[C@H]3COC[C@H]31)OCO2 |
160,195,524 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)c2)cc1.c1ccc(-c2nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1 |
147,875,987 | Cn1nc(Br)c(C(C)(C)C)c1I |
118,569,425 | Cc1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2ccccc2c2nc(C)[nH]c42)cc1CO3 |
135,140,211 | Cc1cc(C)cc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)c1 |
124,265,633 | COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)nc(NCCCO)n1 |
59,468,938 | CN1CC[C@]2(CCC(c3ccc(OCc4ccccc4F)cc3)N2)C1=O |
69,244,511 | CCCCCCc1c(-c2cccc(C(F)(F)F)c2)c2n(c(=O)c1N)[C@H](C(=O)OC)CS2 |
1,610,096 | CCN(CC)CCOC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1 |
160,242,265 | C.C.C/C=C/C.C/C=C/C.C/C=C/C.C/C=C\C.C/C=C\C.CC#CC.CC#CC.CC#CC.CC#CC |
71,666,449 | CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2/C(N)=N/OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 |
161,598,349 | Cc1ccc2c(c1)nc(-c1ccccc1)n2-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1.Fc1ccc2c(c1)nc(-c1ccccc1)n2-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1.[C-]#[N+]c1ccc2c(c1)nc(-c1ccccc1)n2-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1.c1ccc(-c2nc3ccccc3n2-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1 |
140,100,683 | CCN1CCN(C2CCNCC2)CC1C(C)C |
19,987,510 | CC1(C)CON(Cc2ccccn2)C1=O |
70,418,813 | CC(=O)Oc1ccc(C2=CC(=O)C(C(N)=O)CC2)c(Cl)c1Cl |
142,325,611 | C=C/C=C(\C(=C)Cl)c1ccc(C(=O)N2CCC(NC(=O)c3cc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cnc3N)C2)cc1.CC |
7,588,883 | COC(=O)N1CCc2c(sc(NC(=O)CCc3ccccc3)c2C(N)=O)C1 |
125,133,472 | O=C(O)[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl |
118,698,146 | c1ccc(-c2cccc3c2Oc2cccc(-c4ccccc4)c2C32c3ccccc3Oc3ccccc32)cc1 |
21,690,273 | [O-][NH+]1CCC2c3ccccc3CCC2C1 |
56,810,592 | COC1CCN(Cc2nnc(-c3ccc(Br)o3)o2)CC1 |
159,830,737 | CC[C@@H](c1ccccn1)n1cc(I)c2ncc(-c3c(C)noc3C)cc21.CC[C@H](c1ccccn1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(-c3c(C)noc3C)cc21.CC[C@H](c1ccccn1)n1cc(-c2ccc(CC(=O)OC)cc2)c2ncc(-c3c(C)noc3C)cc21.CC[C@H](c1ccccn1)n1cc(-c2ccc(CC(C)=O)cc2)c2ncc(-c3c(C)noc3C)cc21 |
24,578,310 | CCn1nnnc1SCC(=O)Nc1nc(OC)cc(OC)n1 |
99,636,285 | O=c1cc(C2CCC2)ncn1C[C@H](O)COc1ccccc1Cl |
100,760,099 | COc1cccc(-c2noc(CNC(=S)Nc3ccc(Cl)cc3)n2)c1 |
17,054,593 | COc1cccc(CNC2CCCC2)c1OCc1ccc(C)cc1 |
21,797,695 | CNCCN(c1ccccc1)c1ccccc1 |
168,188,059 | C=NCCCCn1cncc1CC(C)c1nccn1CCCC |
100,204,012 | CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C |
67,418,829 | Nc1nccn2c(C3CCC(CN4CCCC(CO)C4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12 |
22,063,734 | CC(C)(C)OC(=O)Nc1cc(CC(O)c2nc(C(C)(C)C)cs2)ccn1 |
53,050,364 | CCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(C)cc3)c(=O)c21 |
155,418,361 | C#C/C=C(Cl)\C(=C/C)COC(=O)NCC(=O)N1CCCC1C(=O)OC |
155,265,077 | Cn1nc(C(F)F)cc1OCC(=O)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)C[C@@H]2O |
135,310,314 | Cc1cncc(NS(=O)(=O)c2ccc(CN(C(=O)C3CCCCC3)c3cncc(/C=C/C(=O)O)c3)cc2)c1 |
68,908,991 | O=C1C(I)CC[C@H]2CCC[C@@H](c3ccc(F)cc3)N12 |
139,848,830 | Cc1ccc(C2CCc3cc(F)ccc3C2)c(F)c1 |
98,367,873 | CC1=C(C(=O)Nc2c(C)cc(C)cc2C)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2)N1 |
141,967,832 | CC.N#CC1=CC=C(NCCO)CN1 |
57,391,399 | CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O |
138,483,634 | CC(CO)Oc1ccc(C(C)(COCC(CO)OCc2ccccc2)c2ccc(OC(C)CO)cc2)cc1 |
3,500,528 | N#CCOc1ccccn1 |
158,494,705 | CC(=O)Nc1ncnc(C(=O)CC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl.CC(CC(=O)c1cc(NCC(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(NCCC(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(NC(=O)CN)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1ncnc(NS(C)(=O)=O)c1Cl)c1ncc(C(=O)Nc2cc(C(... |
15,718,058 | C=CCc1ccc(Oc2ccccc2C(=O)OCC)cc1O |
162,688,783 | COC1(CNC(=O)c2ccc(C#Cc3ccccc3F)cc2)CCOCC1 |
159,769,291 | COOSOCC(CC1OCCO1)c1ccc(Cl)c(Cl)c1.Clc1ccc(C(CC2OCCO2)Cn2ccnc2)cc1Cl |
93,337,285 | CC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)Cc4ccco4)o3)cc2[C@H]1c1ccccc1 |
157,533,018 | CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)O.CCC(C)C(=O)OC1CC2CC1C1C2CC2OC21.CCC(C)C(=O)OC1CC2CC1C1CC3OC3C21 |
94,026,082 | O=C1CCc2cc(OCC(=O)N(C[C@H]3CCOC3)C3CC3)ccc2N1 |
164,941,485 | c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccc(C5CCCCC5)cc4B4c5cc(C6CCCCC6)ccc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)n6)cc3c54)c2)cc1 |
87,056,136 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(c4ncc(-c5ccc(F)cc5)o4)C3)cc12 |
97,049,455 | COC(=O)C[C@@](C)(N)c1ccccc1F |
1,794,722 | [H]/N=C1\S/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccc(C(=O)OCC)cc1 |
97,155,816 | O=C1N(C2CCCCC2)CCC[C@]12CCN(S(=O)(=O)c1cccnc1)C2 |
18,438,508 | CCCCc1c(-c2ccccc2)nnc(OCC(C)C)c1CN(CCCC)Cc1ccc2c(c1)OCCO2 |
66,922,144 | CNC(=O)C1(C)CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1C(=O)OC(C)(C)C |
58,017,368 | C[C@H](c1ccncc1)[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1CCCC1 |
145,549,681 | Cc1cccc2c1CCCO2.c1ccc2c(c1)CCCO2 |
58,603,776 | CC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cnccc1C(F)(F)F |
170,954,274 | CNSc1ccc(Nc2ncc3cc(C(F)F)c(=O)[nH]c3n2)c(C)c1.OC1CCCC1 |
67,207,463 | CCCCCCCCC(CCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 |
60,015,330 | CCCC(NC(=O)[C@H]1C[C@H](Oc2ccc(-c3ccccc3)nn2)CC1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |
145,437,923 | CCNC(=O)C(=O)[C@@H]1CCCCCCCCCc2ccccc2C(=O)N1 |
16,325,456 | CCCCn1c(CN2CCc3ccccc3C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 |
71,391,890 | COC1Oc2ccccc2N=C1c1ccccc1 |
124,219,035 | COc1ncnc(C)c1-c1ccc(C(=O)NCCCn2nc(C)nc2C)cc1 |
160,977,813 | CCNC(=O)C(CCNC(=O)c1ccc(CC)cc1)NC(=O)COc1ccc(CO)cc1.P |
89,872,755 | NC(=O)c1ccc(-n2ccc3c(-n4cnc(-c5cccnc5)c4)cccc32)c(Cl)c1 |
129,931,420 | Cc1scc(NC=O)c1C |
74,016,513 | CCOC(=O)C(Br)=CCC(C)C |
67,946,622 | CCCCCCCCOC(=O)c1c(C(C)OCC)ccc2c1Cc1ccccc1O2 |
158,080,044 | CN1CCC(c2nc(-c3c[nH]c4ncc(C5=CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3c[nH]c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCCOCC6)CC5)cc34)cs2)CC1.CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1 |
155,072,121 | CNCCC(Oc1ccc(CN2CCN(C)c3ncccc3C2=O)c(Cl)c1)c1ccccc1 |
144,625,956 | CC.CC(CC(O)CN[S+]([O-])C1=CC=CCC=C1)C(=O)NN1CCCCC1.CCc1ccccc1.C[N+](=O)[O-] |
122,579,697 | CCN1CCOC1CO |
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