CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
56,723,677 | COc1ccc(C2(C(=O)NCCn3ccc4cc(OC)ccc43)CCOCC2)cc1 |
58,864,493 | [C-]#[N+]c1ccc2c(c1)CN(C1CCN(C(=O)NC(Cc3cc(C)c4[nH]ncc4c3)C(=O)OC)CC1)C(=O)N2 |
132,044,203 | c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)c3ccccc3n2)cc1 |
118,950,349 | CC1c2nnc(-c3ccccc3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl |
69,169,171 | CC1CCCN(NC(=O)CC2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C1 |
16,607,093 | C=CCNC(=O)COC(=O)c1ccccc1SCc1csc(C)n1 |
160,462,271 | CC(C)NCCNC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)N(C)CCN(C)C(=O)C(C)C)cc1)C(C)C |
25,413,113 | CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)C(=O)NCc1ccc2c(c1)OCO2)c1cccnc1 |
132,012,411 | CS(=O)(=O)NC1CC2CCCC(C2)C1 |
153,416,271 | Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(-c6ccccc6)c(-c6c(C)cc(C)cc6C)c5-c5ccccc5)ccc4)ccc3c3ccccc32)c1.[Pt+2] |
129,407,192 | CCN(CC)S(=O)(=O)c1ccc(/C=C\C(=O)Nc2ccnn2Cc2ccccc2)cc1 |
97,014,243 | O=C(NCc1ccccc1-n1ccnc1)[C@@H]1C[C@H]1c1cccc(Cl)c1 |
148,248,206 | C[Si](O[SiH2]O[SiH3])(c1ccccc1)c1ccccc1 |
59,957,517 | CCC(C)C(=O)O[C@H]1CCC2(C)C(CCC3C2CCC2(C)C3CC3O[C@]4(CCCCO4)C(C)C32)C1 |
163,205,028 | CCCCCCCCCCOCOCCC=CCCCCCCBr |
92,897,231 | COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nccnc2Sc2ccccc2)c1 |
76,739,608 | CCC(O)Cn1c(=O)[nH]c2ccccc21 |
17,606,164 | CCCCSc1ncc(C=O)cn1 |
162,656,795 | COc1ncc(NC(=O)Nc2cnc3cc(Cl)nn3c2N2CCOCC2(C)C)cc1Cl |
139,865,984 | CCCCCCCC1CCC2CC(c3cc4c(cc3F)CC(CCCCC)CC4)CCC2C1 |
155,297,219 | CC(C)CNNc1c(N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nc3c(nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1)-c1ccc2c4c(ccc-3c14)CC2 |
70,569,039 | CC(=O)N(Cc1nnco1)c1c(C(C)(C)C)ccc(Cl)c1Cl |
145,171,962 | Brc1ccc(NC2=NCCOC2)c(Br)c1.c1ccccc1 |
135,568,561 | O=C([C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)c1ccccc1)N1CCCCC1 |
162,278,187 | CC(=O)C[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCN=[N+]=[N-].CC(=O)OC(C)=O.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.CC(C)C[C@H]1NC(=O)OC1=O.O=C(CCCC[C@@H]1NC(=O)OC1=O)OCc1ccccc1.O=C(O)C(F)F.[N-]=[N+]=NCCOCCN |
87,163,125 | CC(C)COCC(C(=O)Cl)C(C)(C)C |
164,853,748 | Nc1c(Cl)nc2ccccc2c1NCc1ccc(CN2CCCC2)s1 |
141,207,280 | FCOC1C=CC=CC1 |
19,497,736 | Cc1nn(-c2ccccc2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 |
138,558,422 | CCCCCCCCCCCCCCCCCC(C)(CC)c1nn[nH]n1 |
44,414,856 | c1ccc(CCC(Cc2ccccc2)N2CCNCC2)cc1 |
134,149,650 | FC(F)(F)c1ccccc1-c1cn(-c2ccc(-c3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)o3)cc2)nn1 |
67,489,390 | CC(F)COc1cc(OC(C)C)cc(C(N)=O)c1 |
25,296,346 | COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)c1cccc(C)c1C |
88,322,890 | CCCCCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC |
90,160,474 | CC1(C)OB(c2ccc(C3=CCNCC3)cc2)OC1(C)C |
160,499,749 | O=C(O)C1=C[C@@H](O)C(OS(=O)(=O)O)CO1.O=C(O)O[C@H]1C(OS(=O)(=O)O)COC[C@@H]1O[C@@H]1OC(COS(=O)(=O)O)CC(O)[C@@H]1NS(=O)(=O)O.O=S(O)OC(CC(O)COS(=O)(=O)O)[C@@H](CO)NS(=O)(=O)O |
46,923,813 | Cc1cccc(N(C)C(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)c1 |
166,473,116 | N#Cc1cccc(CN2CCc3c(c(=O)n(Cc4ccc(C(F)(F)F)cc4)c4cncn34)C2)c1 |
139,506,417 | C1=Cc2c(ccc3c2oc2ccccc23)N(c2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc(N3c4ccccc4C=Cc4c3ccc3c4oc4ccccc43)c2)c2ccccc21 |
20,762,390 | CC(C)(O)c1cccc2c1[nH]c1ccccc12 |
16,334,452 | Cc1ccc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)cn2c1 |
143,360,453 | CC.CC(P)N(P)C(=O)I |
59,202,090 | Cn1c(Cc2c(Cl)cc(C(F)(F)F)cc2Cl)nc2cccc(N)c21 |
68,147,581 | FC(F)C(F)CC[Si]1CCCO[Si]1 |
87,050,132 | CCCC(=O)N1CCN(c2nc3cccnc3n(C)c2=O)CC1 |
92,151,524 | C[C@@H](O)[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)O |
161,066,845 | Cc1ccccc1.O=[P+]([O-])O[P+](=O)[O-].O=[P+]([O-])O[P+](=O)[O-].O=[P+]([O-])O[P+](=O)[O-].[U] |
15,069,203 | CCCCc1nc2cc(Cl)ccc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1 |
124,424,815 | CC(C)Oc1ccc(NC(=O)C(=O)NCc2cccc(Cl)c2)cc1 |
3,379,294 | COCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)CC(C)(C)C |
154,341,719 | COc1c(CF)cccc1C(N)=O |
23,004,697 | COc1cccc2cc(C=O)n(C)c12 |
157,630,190 | CC(=O)Cc1ccc(CCC(=O)CCCC(=O)C(C)(C)C)cc1.CC(C)(C)C(=O)CC(CCCCN)C(=O)C(C)(C)C.CC(C)C(=O)C(C)(C)C.CC(C)CC(=O)CC(C)(C)C.CC(C)N1C(=O)CC(C(C)(C)C)C1=O |
136,007,188 | C=C1[C@H](COCc2ccccc2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(C)nc21 |
22,712,136 | O=C(O)COc1nc(F)c(Cl)c(Oc2ccc(O)c(Br)c2)c1Cl |
170,106,305 | COc1c(-c2ccc(OCCCN3CCCCC3)nc2)c(F)cc2ncc3c(c12)n(C)c(=O)n3C |
161,180,970 | C=C(C(=O)OC1(C(F)(F)F)OC(C)(C)C(C)(C)O1)C(F)(F)F.C=C(C)C(=O)OC1(C(F)(F)C(F)(F)F)OC(C)(C)C(C)(C)O1.C=C(C)C(=O)OC1(C(F)(F)F)OC(C)(C)C(C)(C)O1.C=C(C)C(=O)OC1(C(F)(F)F)OC(C)(C)C2(CCCC2)O1.C=C(C)C(=O)OCC(=O)OC1(C(F)(F)F)OC(C)(C)C(C)(C)O1.C=CC(=O)OC1(C(F)(F)F)OC(C)(C)C(C)(C)O1 |
118,606,181 | CCCCO[C@@H]1[C@H](OCCCC)[C@H](C)O[C@H](CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@H]1OCCCC |
19,084,551 | CC1CCC(=O)C(C)C(C)(C)C1 |
70,491,544 | O=c1c2c(nc3ccc(Cl)cn13)C(=Cc1ccccc1)CCC2 |
88,835,137 | COc1ccc2c(c1)[C@@]13CCCO[C@@]1(C)[C@@H](C2)N(C#N)CC3 |
154,428,629 | O=C(Cc1ccc2[nH]cc(C3CCC4CCCN4C3)c2c1)c1ccccc1[N+](=O)[O-] |
86,633,330 | CN[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)cc2)cc1 |
58,653,898 | [H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OCc3cc(Cl)cc(Cl)c3)c2)c(OCC(N)=O)c1 |
54,342,411 | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)c4cc(O)c(O)c(O)c4)c4ccccc4)[C@@H]3SC2)s1 |
118,433,873 | Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cccc(C(=O)N(C)C)c5)c34)n(-c3ccccc3)c(=O)c12 |
170,101,095 | C=CCN(C(=O)[C@@H](NC(C)=O)C(C)(C)C)[C@@H](CC(C)C)C(=O)NC(CC1CCCNC1=O)C(=O)C(=O)c1ccccc1 |
167,667,926 | CC(C)(C)c1cccc(N(c2ccc3c(c2)oc2ccc4ccccc4c23)c2cc3c(c4ccccc24)c2ccc(N(c4cccc(C(C)(C)C)c4)c4ccc5c(c4)oc4ccc6ccccc6c45)c4c5c6ccccc6oc5n3c24)c1.c1ccc(-c2ccc(N(c3ccc4cc5c6ccc(N(c7ccc(-c8ccccc8)cc7)c7ccc8c(c7)oc7ccccc78)c7c8c9ccccc9oc8n(c5cc4c3)c67)c3ccc4c(c3)oc3ccccc34)cc2)cc1.c1ccc(N(c2ccc3oc4c(C5CCCCC5)cccc4c3c2)c2ccc3cc... |
153,812,687 | CCCCOC(=O)NC(CS(=O)(=O)CC1CC1)C(=O)O |
161,398,753 | O=C1c2cccc(-n3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)c2C(=O)N1c1ccc(-c2ccccc2)cc1.O=C1c2cccc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c2C(=O)N1c1ccc(-c2ccccc2)cc1.O=C1c2cccc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c... |
95,310,537 | CCOC(=O)[C@@H]1CCCN(C(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)C1 |
126,500,088 | O=C(CNC(=O)c1ccc(C2=NO[C@@](c3cc(Cl)c(F)c(CF)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F |
161,028,261 | CCCCCCCCc1ccccc1O.OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO |
22,867,764 | CC[C@H](C)[C@H](N)C(=O)C(C=O)N1C=CC=CC=N1 |
89,346,439 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC(N3CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5CI)CC3)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O |
4,144,996 | CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2ccccc21 |
87,909,666 | CN(C)Cc1cccc(C(=O)/C=C/c2ccc(-c3ccccn3)cc2)c1 |
53,817,555 | CCCN(CCC)CCCc1ccc(C(=O)O)c(N)c1N |
144,773,426 | CC.COC(=O)C(C)(C)C1(O)CC2CC(F)(F)CC2C1 |
153,748,251 | CCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCC)c(C#N)c3C#N)cc2)c(F)c1 |
90,377,425 | Cc1c(Br)c(CO)c2c(c1Br)OCCO2 |
71,326,325 | CCCCC(C)(O)C=C[SiH](C)c1ccccc1 |
129,572,019 | CC(C)(C)c1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(Cl)cc2)O3)cc1 |
125,026,410 | O=C(CCN1CCOCC1)N1CCO[C@H](c2cccc(Cc3cccc(Cl)c3)n2)C1 |
100,746,307 | CCc1nc(CNC(=O)c2ccccc2S[C@H](C)C(N)=O)cs1 |
161,666,842 | C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC2OC(O)C(O)C(O)C2OC2OC(CC)C(O)C(O)C2O)CC1(C)C.C/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.CC(=O)CCC(=O)OC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.CC(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O... |
25,949,828 | COC(=O)[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)[C@@H](C)O |
57,746,354 | Brc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1 |
3,918,184 | CSc1nnc(C)n1NC(=O)C(Cl)(Cl)Cl |
155,534,502 | O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)O2 |
69,152,928 | Cc1ccc(-c2c(C(OC(N)=O)C(C)(C)C)c(CC(C)C)nc3ccc(OCC(=O)NS(C)(=O)=O)cc23)cc1 |
829,271 | CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC |
87,859,810 | CCCCCCCCCCOOc1c(O)c(C(=O)O)c(CCCCCCC)c(CCCCCCC)c1OCCCCCCCCCC |
161,737,370 | COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)OCCl)[C@H](CC(C)C)CN1CC2.COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)OCOC(=O)C(C)C)[C@H](CC(C)C)CN1CC2 |
140,225,284 | C=CC(=O)Oc1c2c(c(OC(=O)C=C)c3cc(CC)ccc13)C1C=CC2C1 |
89,286,172 | C=C/C=C/c1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1 |
137,414,277 | NC(SO)c1ccc(OCC(=O)O)cc1 |
118,086,215 | C[C@H]1CCc2c(ccc(Br)c2Oc2ccccc2)N1C(=O)C1CC1 |
121,371,432 | Cc1cc(F)c(Nc2ccnc3c2C(=O)Nc2cc(CN(C)C[C@H](C)O)ccc2N3)cc1O |
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