CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
30,866,947 | O=C(Nc1nccs1)C1CCN(c2ccc(-c3ccco3)nn2)CC1 |
168,208,894 | Cc1nc(N2CCC3(CCN(c4ncc5c(C)nn(C6COC6)c5n4)CC3)C2)cc(C(F)(F)F)n1 |
87,615,292 | C=CC(=O)OC(C)NCC.CCl |
156,215,070 | COCCCCC(=O)NCCC(C)=O |
69,686,452 | N#Cc1cnc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1OCc1cccc(Cl)c1 |
53,415,974 | CCOC(=O)c1cn(CC(C)C)c2ccc(C(F)(F)F)cc2c1=O |
155,183,865 | CCn1nc(C)cc1C(=O)Nc1nc2ccccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)ccc21 |
167,128,579 | c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5ccc(-c6c7nc(-c8ccccc8)oc7cc7oc8ccccc8c67)cc5c4)n3)c2)cc1 |
73,347,774 | COc1cc(/C=C/c2nnc(-c3ccc(C)cc3)o2)cc(OC)c1OC |
9,921,703 | O=c1[nH]c2c(=O)n(Cc3cccc(Cl)c3)ccc2o1 |
23,128,725 | Cc1cc(Oc2ccc(OC(C)C)cc2)cc(Cl)c1OCCBr |
159,817,291 | O=C1CCCCCCC1.[B]C |
97,440,702 | COCCN1CC2(CCN(C(=O)COC)CC2)COc2ccccc2S1(=O)=O |
162,262,757 | CC(C)(C)c1ccc(N2CCN(C(C)(C)C)CC2)cc1.CC(C)(C)c1ccc(N2CCNCC2)cc1.CC(C)(C)c1cccc(S(=O)(=O)C(F)(F)F)c1.CC(C)(C)c1cccc(S(=O)(=O)N2CCOCC2)c1.CN1CCN(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1.CN1CCN(C2CCN(c3ccc(C(C)(C)C)cc3)CC2)CC1.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1C(C)(C)C.COc1cc(C(C)(C)C)ccc1N1CCOCC1.Cc1cccc(NC(=O)Nc2ccc(C(... |
166,004,365 | CC(C)(C)OC(=O)N1CC=C(c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)CC1 |
43,002,228 | CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1 |
167,263,269 | CCC(C)C1(C)CCCC2C3CCC(C(C)C)C4=C3C(CC21)C1=C2C4CC3C(C)(CS)CCCC3(C)C2CCC1C(C)C |
145,972,899 | COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(F)cc2)c1=O |
117,996,874 | Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C(F)(F)F)ccc2n1 |
142,594,566 | Cc1cc2c(cc1C1CCN(C(=O)OC(C)(C)C)CC1)c(C(C)C)c(Br)n2C(=O)OC(C)(C)C |
46,111,550 | CCCCC(=O)N(Cc1cc(-c2ccc(OC)cc2)on1)Cc1ccco1 |
134,115,091 | CNc1nc(N(C)C)nc2cc(OC)c(OC)cc12 |
162,704,284 | Cc1cc(C2(c3ccnc(-n4c5[c-]c(Oc6[c-]c(-c7nccn7-c7ccccc7)ccc6)ccc5c5ccccc54)c3)C3CC4CC(C3)CC2C4)cc(C)c1C.[Pt+2] |
134,807,404 | Cc1ccccc1-c1cc(C(=O)NCc2cnn(C)c2)c2c(c1)N(C)CCO2 |
144,049,402 | CC/C(C)=C/C=C(\C=C(C)C)C1PC=C(CC(=O)Nc2ccc(-c3ccnnc3)nc2)C=C1C |
87,073,846 | CC(CC(N=C=O)N=C=O)CC(C)(C)C |
51,122,940 | Cc1nc(NC(=O)c2cccc[n+]2[O-])sc1Cc1ccccc1F |
87,657,878 | N[C@@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)nc1 |
23,937,229 | COc1ccc(CCc2nc(C)ccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC |
18,751,918 | Cc1cc(N/C(N)=N/c2cccc3ccccc23)ccc1Br |
163,273,482 | Cc1nc(-c2cncc3c2OCC3)cc2[nH]ncc12 |
141,302,998 | Clc1ccc(CN2CCC3=C(C2)CN(CCN2CCOCC2)N3)cc1 |
170,527,342 | CCc1ccc2cnc(-c3cc(C)cc(C)c3)cc2c1.O=C1CCCC2CCCC(O)=C12.[Ir] |
59,199,912 | CNC(=O)c1ccc2cc(Nc3nc(NC[C@@H](N)COC)ncc3C(N)=O)ccc2c1 |
53,060,698 | O=C(CN1C(=O)CC(c2cccs2)=Nc2ccccc21)Nc1ccc(Cl)cc1F |
6,132,734 | O=C(N/N=C\c1ccccc1OCc1ccc(Cl)cc1)c1ccccn1 |
155,005,616 | N#Cc1cnc(C#Cc2ccc(F)c([C@@H]3C[C@]3(CF)S/C(N)=N\CF)c2)s1 |
86,662,004 | O=Cc1cc2c(cc1Cl)SCCN2 |
140,387,598 | CC(C)(C)OC(=O)NN=CCCCCCOc1ccc2c(c1)CCC(CC(=O)O)O2 |
137,149,883 | Cn1c(O)c(/N=N/C(=O)CN(c2ccccc2F)S(C)(=O)=O)c2ccccc21 |
22,878,725 | CCCCCCCCCC[C@H]1O[C@H]1CCCCCC |
69,306,761 | C=CSC=C.CCCCc1cc(C(C)(C(=O)O)c2cc(CCCC)c(O)c(CCCC)c2)cc(CCCC)c1O |
731,530 | CCOc1ccccc1OCC(=O)Nc1c(CC)cccc1CC |
38,989,140 | CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O |
157,984,000 | c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1 |
134,219,869 | CC(C)(C)COC(C)(N)C(=O)CCc1ccc(C(F)(F)F)cc1 |
142,433,393 | C=C(CCc1ccc2c(c1)CCN(c1cccc(OC(C)C)c1)C2)OCC.CC.CC |
18,541,567 | C=CCCC(CC=C)OC(C)=O |
87,863,533 | CCOCC(OC)(OCC)OP(OC(COCC)(OC)OCC)OC(COCC)(OC)OCC |
66,588,745 | COc1ccc(C2CCCCC2)c2c1cc1n2CC2=C(C(=O)NS(=O)(=O)c3cn(C)cn3)C2=C2C=CC[C@@H](C(=O)N3C4CCC3CN(C)C4)C21 |
68,819,587 | COC(=O)C(CSCc1ccc(-c2ccc(-c3ccccc3C(C)=O)cc2)cc1)NC(=O)OC(C)(C)C |
165,382,915 | c1ccc(-c2ccc3ccc4ccc(-c5cccc6nc(-c7ccccc7)c7ccc8nsnc8c7c56)nc4c3n2)cc1 |
98,208,362 | CCc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 |
87,795,143 | C/C(=C\CC(C)N)c1cncc(N)c1 |
170,555,032 | Cc1ccccc1S(=O)(=O)NN=CC1(NC(=O)OC(C)(C)C)COC1 |
125,443,163 | Cc1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)cs1 |
122,509,549 | Cn1cc(C(=O)NCC(=O)N[C@@]2(C)CC[C@]3(C)CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)C(C#N)=C[C@]6(C)C5=CC(=O)[C@]4(O)[C@@H]3C2)cn1 |
141,892,996 | C=C(C)c1ccccc1C(C)C.CC.CCc1ccccc1 |
46,207,691 | CC(C)C1CCC(C(=O)N(Cc2cc3ccccc3n(C)c2=O)CC2(N3CCN(C)CC3)CCCOC2)CC1 |
129,104,000 | CCOC(=O)CC(C)Cc1cc2ccccc2c(=O)[nH]1 |
98,114,863 | C[C@H](Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C)C(=O)c1ccc(N2CCCC2=O)cc1 |
166,833,840 | CSc1cc(CC(C)c2ccc(F)c(C(N)=O)c2)nc(C(=O)O)c1 |
71,369,480 | C=CCC(C)=CCCC(C)=O |
169,275,569 | N[C@H]1c2ccccc2CC[C@H]1C(=O)Cl |
156,041,189 | c1ccc(-c2cccc3c(Nc4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cccc23)cc1 |
70,957,931 | CCCCCCCCOC(=O)c1cc2c(-c3cc4cc5c(OCCCCCCCC)c6sc(C)cc6c(OCCCCCCCC)c5cc4s3)sc(C)c2s1 |
37,010,744 | O=C(CCc1ccccc1F)Nc1ccccc1C(=O)NC[C@H]1CCCO1 |
118,931,477 | CNC(=O)C1CCN(CCCCCC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1 |
130,415,380 | CN[C@H](c1ccccc1)C1CCCC1P |
22,674,334 | Cc1ccccc1Oc1nc(NCCN(C)C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
134,823,033 | Cc1ncc(C2CCC3NNC(c4cc(N5CCOCC5)ncn4)C3C2)s1 |
24,897,047 | O=C(NCCCN1CCC(N2CCCCC2)CC1)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Br)cc2)cc1 |
3,669,480 | O=C(Nc1cccc(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c1)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1 |
100,040,110 | CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCc1nc(-c2cccs2)no1 |
59,746,240 | CCCN(C(=O)CCCc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O |
21,843,162 | CCCCN1CCC(c2c[nH]c3ccc(NC(=O)C4CCCCCC4)cc23)CC1 |
1,034,114 | CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccc(OC)cc3n2)sc2c1CCC2 |
51,896,751 | O=C(CSc1ccc(F)cc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 |
54,235,627 | CC[SiH]1CCC(CCCCC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1 |
33,348,276 | O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1 |
153,840,199 | O=C1c2c(nc[nH]c2=O)NC1c1ccnc(/C=C/c2cccc(C(=O)N3CCOCC3)c2)c1 |
100,536,005 | O=C(NCCSCc1c(F)cccc1Cl)c1cc(Br)ccc1Cl |
124,875,840 | COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)Nc3ccn[nH]3)[C@@H]21 |
6,550,928 | Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCCCC3)cc2c1 |
95,385,047 | C[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C |
69,261,219 | Cc1ccc(CN2CC=C([C@H]3C=CC(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)=NC3)CC2)cc1 |
21,690,929 | O=S(=O)(O)Oc1cc[n+](N2CCCC2)cn1 |
92,889,556 | O=S(=O)(c1ccccc1F)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 |
164,551,805 | CCCCCCCCCOC(=O)OCCCCCCN(CCO)CCCCCCCC(OCCCCCCC)OCCCCCCC |
143,563,645 | CC.Cc1nc2cc(C(F)(F)F)ccc2o1 |
158,088,717 | C1=CC(c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)=NC1 |
18,933,338 | CC(C)(C)OC(=O)N(CCCN)Cc1ccc(F)cc1 |
142,909,163 | CCN(N)C(=O)Cc1ccc(F)cc1 |
153,127,466 | C=CC1(C)c2ccccc2N2c3nccnc3N(c3ccccc3)C2C1C |
69,862,229 | C1=Nc2[nH]cc(-c3ccccc3)c2CN1Nc1ccccc1 |
70,138,645 | CC=Cn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1 |
88,224,299 | Cc1csc(NC(=O)CCCCCC(=O)Nc2cc(F)ccc2NC(=O)OC(C)(C)C)n1 |
155,729,176 | [H]/N=c1\nc[nH]c2c(C3CCCC3)cc(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc12 |
114,865,124 | CC(C)CC(O)(CCC(C)(C)C)CC(C)C |
15,477,575 | CCOC(=O)[C@@H](C)Oc1ccc2cc(Oc3cc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c(F)cc3C#N)ccc2c1 |
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