CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
129,048,329 | COC/C(C)=C/CCCc1ncc2c(n1)n(C)c(=O)n2C(=O)N1CCCC1 |
97,095,095 | CCC(=O)N1CC[C@@H](NC(=O)NCc2ccc3ccccc3c2)C1 |
59,097,956 | [H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)Nc1cnnc(-c3ccccc3)c1)-c1ccccc1CC2 |
11,409,887 | CC(C)N(C(=O)NC1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccc2[nH]c(=S)sc2c1 |
95,872,635 | Cc1ccc(OC2(C(=O)O)CCN(C[C@@H]3CCOC3)CC2)c(C)n1 |
170,373,284 | CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4cc(-c4ccccc4)c4ccccc34)cc21 |
9,395,885 | COc1ccc(Cl)cc1NC(=O)CCc1ccccc1F |
140,822,854 | [C-]#[N+]c1ccc2sc3c(ccc4c3c3ccccc3n4-c3cccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)c2c1 |
70,560,473 | CCCCS(=O)(=O)N1C2=CCC(C(=O)O)=CC2=NC1N |
42,629,249 | COC(=O)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
9,949,356 | CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 |
89,647,668 | Cc1nc(Nc2ccc3c(c2)OCO3)c(C)c(C)c1OCc1ccccc1 |
142,799,701 | NCc1cc(OCOc2ccccc2C(N)=O)nc(C(F)(F)F)c1 |
142,887,840 | CCOC(=O)C1CCN(/C2=C(\C=C(/C#N)C(=O)NCC3CCCO3)C(=O)CCC3C=CC=CC3N2)CC1 |
140,463,514 | NCc1cccc(C2CCN(C(=O)c3ccc(Cl)cc3OC(=O)C(F)(F)F)CC2)c1 |
125,093,898 | CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 |
88,992,780 | CC(=O)CCC(=O)Oc1ccccc1.CCOCC.OCCOCCO |
89,765,309 | CNC(C)C(=O)Nc1ccc(-c2cncnc2)c(C#Cc2ccc3ncccc3c2)n1 |
56,970,826 | CCCCNc1c(NCCCC(=O)O)c(=O)c1=O |
69,457,279 | O=C([C@H](O)Cc1ccccc1)N1CCOCC1 |
69,492,468 | C[C@]12C=CC=CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)O |
169,960,385 | CCOC(=O)c1ccc(Oc2nccn3c(-c4cn(CCO)nc4C(F)(F)F)cnc23)cc1CC |
90,061,897 | COC(=O)c1ccc(OCC2(NC(=O)OC(C)(C)C)CC2)c(OC)c1 |
126,669,105 | COC(=O)[C@@H]1C(=O)NCC1C1C=C(OC)C=C1F |
3,428,935 | COc1ccc(C2=CSc3nc(-c4cccc(C)c4)c(Br)n3N2)cc1 |
145,558,436 | CC.CSCC(NCc1ccc(C)cc1)C(=O)O |
145,825,864 | C/C=C/C(=O)OC(C)CC(CCCC)=[N+]=[N-] |
132,264,490 | CCCc1cc(CNC(=O)c2ccc(C)c(OCCN3CCOCC3)c2)ccc1C(C)=O |
136,382,933 | COc1ccc(O)c(/C=N\NC(=O)c2ccc(F)cc2O)c1 |
174,941 | Cc1ccc(C(=O)Nc2ccc3c(O)c(/N=N/c4ccc(C(=O)Nc5ccc6c(O)c(/N=N/c7ccccc7C(=O)O)c(S(=O)(=O)O)cc6c5)cc4C)c(S(=O)(=O)O)cc3c2)cc1N |
121,295,288 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cccc(-c6cccc7c6oc6ncccc67)c5)cc4)cc3)cc2)cc1 |
87,114,132 | CNC(=O)N1CCCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)OC)cc3)c(Cl)nn2)C1 |
158,128,943 | CCOC1Cc2ccccc2C(=CCCN(C)C)C2C=CC=CC12 |
7,531,223 | O=C(CSc1ncn[nH]1)N(Cc1ccc(F)cc1)C1CCCCC1 |
140,862,679 | CC(C)(C)C1(C2(C(C)(C)C)c3cc(N(c4ccc([Si](C)(C)C)cc4)c4ccc([Si](C)(C)C)cc4)c4ccccc4c3-c3c2cc(N(c2ccc([Si](C)(C)C)cc2)c2ccc([Si](C)(C)C)cc2)c2ccccc32)c2cc(N(c3ccc([Si](C)(C)C)cc3)c3ccc([Si](C)(C)C)cc3)c3ccccc3c2-c2c1cc(N(c1ccc([Si](C)(C)C)cc1)c1ccc([Si](C)(C)C)cc1)c1ccccc21 |
50,996,526 | Nc1n[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3)ncc(-c3ccc(Oc4ccccc4)cc3)c12 |
92,447,048 | O=C1CS[C@@H](c2cccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)c2)N1 |
161,002,466 | CCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC(C)C.[C-]#[N+]CC(=O)NC(C)C |
54,711,260 | O=C1OC(C(O)CNCCS)C(O)=C1O |
158,760,547 | C=C1C(=O)O[C@H](C2=CC=CCC2)[C@H]1c1cccc2ccccc12 |
131,757,509 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
168,194,384 | C=C(C)C(=O)NCCOCCOCCOCCC(=O)C(C)C.[H][H] |
126,256,961 | CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OCC)c2)C2=C1CC(C)(C)CC2=O |
135,293,605 | N#Cc1ccc(-c2cncc(N3CCCC3)n2)cc1F |
68,572,369 | CC(C)(C)OC(=O)N1CCC1C(=O)Nc1cn2cc(I)ccc2n1 |
89,566,581 | CCC1CC(F)(c2ccccn2)CCN1 |
158,366,550 | CC(C)CC1[C-]=CC2=C1CCCC2.CC1[C-]=Cc2ccccc21.[I-].[I-].[Zr+4] |
1,451,614 | COc1ccccc1CC(=O)N(CC(C)C)c1nnc(-c2ccc(C)cc2)s1 |
87,127,884 | O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)F.Oc1ccc(O)cc1 |
648,059 | CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 |
40,958,388 | CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC)C(=O)C(C)(C)CO3)cc1C |
69,000,991 | CN1CC(c2ccc3nccn3c2)c2ccccc2C1N1CCCCC1 |
2,332,079 | CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)ccc21 |
87,273,810 | COc1cc(/C=N/NC(=O)c2ccc(C(=O)NCCC(=O)NCCO)cc2)ccc1C |
96,999,097 | COC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc2[nH]ccc2c1 |
3,794,977 | O=CC=Cc1ccc(Cl)cc1 |
59,139,568 | CC(C)(C)NC(=O)c1ccnc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1 |
90,679,176 | O=C(O)CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O |
143,030,563 | CC(COc1cc(C(C)(C)CC(C)(C)C)ccc1C(C)(C)CC(C)(C)C)C(=O)Nc1c[nH]c(=S)s1 |
161,828,632 | CC(C)(C)Cc1ccc(Cl)cc1Cl.CC(C)(C)Cc1ccccc1.Cc1ccc(CC(C)(C)C)cc1.Cc1cccc(CC(C)(C)C)c1 |
70,616,153 | Cc1ccc(OP(Oc2ccc(C)c(C)c2)Oc2ccc(C)c(C)c2)cc1C |
142,534,424 | CCCC[C@](C)(CO)N/C(=N\C)c1ncc(F)cc1N |
130,265,393 | C1=CC2c3ccc4c5ccccc5n(-c5ccccc5)c4c3N(c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4sc5ccccc5c4c3)C2C=C1 |
156,813,239 | COc1cc(CN2C[C@H]3C[C@@H]2CN3C)ccc1Cn1nc(C)c2nc(N)nc(NCc3cc(C)on3)c21 |
154,174,181 | NC(=S)Cc1cccc(C=Cc2ccccc2)c1 |
26,778,703 | Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)cc1 |
146,381,376 | COc1nn(Cc2ccccc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 |
155,285,955 | CCC(=C(c1ccc(OCCCOCCO)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F |
124,446,779 | Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)c(C)c1 |
51,809,075 | COC(=O)CC[C@@H](NC(=O)N1CCc2ccccc21)C(=O)OC |
161,264,618 | CC(C)c1cc(C=O)cc(C(C)C)c1O.COc1c(C(C)C)cc(C=C2C(=O)Nc3ccccc32)cc1C(C)C |
170,191,248 | CC=CN/C=C(/C)N |
47,058,724 | COCCOc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1 |
137,059,716 | O=C1/C(=C/c2cc(/N=N/c3cccc(C(F)(F)F)c3)ccc2O)SC(=S)N1c1ccccc1 |
160,266,805 | CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.Cc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.NC1CCOC1.Nc1ccccc1.O=C(O)c1cc2ccc(Br)cc2s1 |
136,852,016 | Cc1cccc(C(=O)N/N=C\c2c(O)ccc3ccccc23)c1 |
157,420,855 | CN1CCC(N2CCN(C(=O)c3ccc4nc(-c5[nH]ncc5NC(=O)c5c(F)cccc5F)[nH]c4c3)CC2)CC1.CN1CCN(CCCNC(=O)c2ccc3nc(-c4[nH]ncc4NC(=O)c4c(F)cccc4F)[nH]c3c2)CC1.O=C(NCCCN1CCCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1.O=C(NCCCN1CCOCC1)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]c2c1.O=C(NCCOCCO)c1ccc2nc(-c3[nH]ncc3NC(=O)c3c(F)cccc3... |
71,136,798 | O=C(c1c(F)cc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)C1CC1 |
100,544,671 | COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(F)(F)F)c2)ccc1NC(=O)C(C)(C)C |
69,923,717 | COc1ccc2c(c1)C(CC(=O)NC1CCC(Nc3nc4c(c(N(C)C)n3)CCCC4)CC1)CC2=O |
117,910,061 | CN(C)CCOc1ccc(F)c(-c2nccc3c(N)nc(Nc4ccc(N5CCOCC5)nc4)nc23)c1 |
137,301,305 | COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(=O)[nH]1 |
88,556,604 | Cc1cccc2c1N/C(=C1/C=Cc3ccccc3N1)C=C2 |
166,078,260 | COc1cccc2[nH]c(C(=O)N3C[Si]4(CCCC4)CC3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12 |
86,676,972 | CC(C)(SC(=S)SCCc1ccccc1)C(=O)O |
70,351,732 | OC(CCc1ccc(Cc2ccccc2)cc1)N1CCNCC1 |
23,674,740 | Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2.NC(=O)CC[C@H](N)C(=O)O |
73,107,464 | COC(=O)CC1Nc2ccc(C(=O)N3CCC(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2CN(C)C1=O |
68,723,244 | CC(=O)c1ccc(OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c(F)c1 |
95,212,903 | COc1ccc(F)c(CN2CCC[C@](O)(CNCC3CCCCC3)C2=O)c1 |
140,973,471 | C[Si](C)(C)CN1C=Cc2nc([N+](=O)[O-])cn2C1 |
30,147,367 | C[C@H](CCc1ccccc1)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 |
167,728 | C[C@]12CCC(=O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
158,721,640 | CC(C)/N=C/c1ccc(/C=N/c2ccc(N)cc2)cc1.CC(C)/N=C/c1ccc(C=O)cc1.CC(C)N.Nc1ccc(N)cc1.O=Cc1ccc(C=O)cc1 |
167,281,481 | CCC1CC(CC(C)C)C(C(=O)OC)C1C=O |
58,212,053 | CC1c2ccc(B3OC4(CCCC4)C4(CCCC4)O3)cc2C1C |
132,081,211 | c1ccc(-c2ccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)cc2)cc1 |
70,263,384 | C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)c(F)c3F)cn2)cc1 |
160,127,158 | CC1CCCCC1.CCC(C)CC.CCCCC(CC)CC.CCc1cccnc1.Cc1c(C(C)C)cccc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc2cccnc2c2ncccc12.Cc1ccc(-c2cccs2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1ccc2ncccc2c1.Cc1cccc(Br)c1C.Cc1cccc2ccccc12.Cc1cccc2ncccc12.Cc1ccccn1.Cc1cccs1.Cc1ccncc1.Cc1ccncn1.Cc1cncnc1 |
137,486,606 | Cc1nccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C3(C)CC(F)(F)C3)C4)CC2)n1 |
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