CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
11,593,567 | CCCC[C@@H](C)C[C@@H](O)CC(=O)O |
170,396,049 | COC(=O)c1cc(OCCO)c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc1F |
100,603,129 | COC(=O)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)cc1 |
96,506,391 | CN1C[C@@H](NC(=O)CCC(=O)c2cccs2)CCC1=O |
30,350,033 | COc1ccc(CCC(=O)NCCOc2cccc(C(F)(F)F)c2)cc1 |
54,240,056 | NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)Oc1ccccc1 |
17,207,971 | CCCCOCCCNCc1cccc(Oc2ncccn2)c1 |
66,964,813 | Fc1c(-c2cccnn2)ccc2c1CNCCC2c1ccc2ccccc2c1F |
66,677,109 | CCOC(=O)N1CCN([C@H](C)c2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1 |
163,597,687 | O=C(O)CCC(O)/C=C\c1ccco1 |
135,155,800 | CN(C)c1ncnc2c1CN(C(=O)c1cccc(CN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3N)c1)C2 |
69,432,791 | OC(c1ccccc1)C1CCC2CN(c3ncccn3)CC(F)N2C1 |
66,582,819 | CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1=O |
2,974,874 | COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3c(c2)OCO3)cc1 |
70,336,164 | OC(c1ccccc1)(c1ccccc1Br)C1CN(Cc2ccccc2)CCO1 |
161,943,901 | c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc(-c7ccc8c(c7)oc7ccccc78)c7ccccc7n6)c5ccc43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5ccc43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6nc(-c7ccc8c(c7)oc7ccccc78)c7ccccc7n6)c5ccc43)c2)cc1.c1ccc(-c2cc(-... |
137,387,366 | c1csc(-c2cc3ccc(-c4nc(Nc5ccc(-c6cn[nH]c6)cc5)c5occc5n4)cc3[nH]2)n1 |
13,821,950 | CCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1Cl |
124,653,130 | COC(=O)c1c(NC(=O)[C@@H](C)Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)NC(=O)c3ccccc3)cc2)sc2c1CCCC2 |
169,976,948 | CC1(CC(NC(=O)OC/C=C/c2cccc(Cl)c2)C(=O)N[C@H](C#N)C[C@@H]2CCCNC2=O)CC1 |
144,110,321 | CC(C)(C)C(C(=O)O)c1ccccc1.CCOC(=S)SC(C)(C)CN1CCCC1=O |
87,670,150 | CC1(C(=O)Nc2nccs2)Cc2ccc(C#N)cc2C1c1ccc(C#N)cc1 |
94,843,260 | Cc1cccc([C@@H]2CCC[C@H](C)C2)c1 |
69,336,021 | CC(C(=O)O)C(=O)c1ccn[nH]1 |
8,962,175 | CC(=O)Nc1ccc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)cc1 |
68,436,671 | CCOc1cc2nc(CC)c(C(=O)O)c(Nc3ccc(C)c(C)c3)c2cc1N1CCN(C)CC1 |
129,295,488 | O=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1 |
90,140,845 | Cc1ccnc(-c2cnc3oc4ccncc4c3c2)c1 |
159,097,165 | C.C.CC(C)c1ccc2c3c(ccc2c1)-c1ccc2cc(C(C)C)ccc2c1OC3.CC(C)c1ccc2cc3c(cc2c1)COc1cc2cc(C(C)C)ccc2cc1-3.CC(C)c1ccc2cc3c(cc2c1)OCc1c-3ccc2cc(C(C)C)ccc12 |
89,342,574 | CS(=O)(=O)Nc1cccc(Nc2nc(N)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)c1 |
134,344,687 | COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)nn2C)cc1 |
145,223,606 | CC.CC.CCC(O)(CC)C(Nc1cc(C)nc2ncnn12)c1ccc(C(F)(F)F)c(F)c1.COCC(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)c(F)c1.COCC(Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc(C(F)(F)F)c(F)c1 |
163,515,896 | C=CCOc1cc(C)c(CC2N=C(C3=CCC(N=C)=CC(NC)CC3)c3ccccc32)c(F)c1 |
126,481,023 | CC(=O)OC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc3)O2)O[C@@H]1C |
139,947,429 | CCc1nn(CCOC)cc1[N+](=O)[O-] |
168,824,392 | CB(O)N1C[C@H](N)CC(F)(F)C1 |
2,522,646 | Cc1csc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)n1 |
141,616,977 | CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 |
127,044,572 | NC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]2O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O |
88,161,134 | O=C(N/N=C\c1ccccc1)c1[nH]c2ccc(F)cc2c1-c1ccccc1 |
157,487,025 | CCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC.CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCC(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC |
69,953,342 | CC(C)CC(CCC1CCCCC1)C(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)NN |
14,308,412 | CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC(=O)c1ccccc1 |
164,798,515 | Nc1nc2cc(F)c(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2 |
125,141,612 | C[C@@H](C#N)CN(C)S(=O)(=O)N(Cc1ccc(F)cc1F)C1CC1 |
9,870,247 | [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(NCCC(=O)O)C(=O)N4CCCC4)ccc3n2C)cc1 |
160,507,382 | c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(N(c7ccc(-c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)cc8)cc7)c7ccc8c(c7)C7(CCCCC7)c7ccccc7-8)cc6)cc5)c5ccc6c(c5)C5(CCCCC5)c5ccccc5-6)cc4)cc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccc(-c9ccc(N(c%10ccccc%10)c%10ccc%11c... |
127,034,133 | COc1cc2ncnc(Oc3cccc(O)c3)c2cc1OC |
76,828,271 | COc1ccc(CCOC2CCCCC2C2CCC(O)C2)cc1OC |
6,623,060 | Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1 |
162,371,414 | CN1C(=O)C=C(C2(c3ccc(Br)cc3)Nc3ccccc3C2=O)C1=O |
66,638,022 | CC=NN(C(=O)c1cc(Cl)ccc1NC(=O)c1cccnc1)c1ccc(C)cc1 |
212,811 | CSC1=NC(C)(C)C=C(C)N1 |
69,779,260 | COc1cc(OC)c(CSC(C)(C)[C@@H](N)C(=O)O)c(OC)c1 |
70,005,047 | CC1(C)O[C@H]2O[C@H]3[C@H](OC(c4ccccc4)O[C@@H]3CF)[C@H]2O1 |
153,713,850 | COC1CCCC=C1Br |
137,414,847 | CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1C1Cc2cc(OC)c(OC)cc2CCN1C(=O)N(C)CCNC(=O)C(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)N1CCOCC1 |
169,073,008 | c1ccc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccccc4)c4cc(-c5ncnc6ccccc56)cc2c43)cc1 |
134,226,062 | COc1ccc(C(O)C[C@@]2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1 |
135,461,982 | C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21 |
59,120,881 | C[C@H]1N=C(O)O[C@H]1c1ccccc1 |
135,556,992 | COc1cccc([C@H]2C=C(C(=O)O)Nc3nnnn32)c1OC |
1,007,465 | CCOC(=O)C1=C(C)N=c2sc(=Cc3cccnc3)c(=O)n2[C@H]1c1c(OC)ccc2ccc(OC)cc12 |
66,857,933 | CN(C)/C=N/c1nn(Cc2cccc(Cl)c2)c2ccc(F)cc12 |
21,693,796 | Cc1c(O)ccc(Sc2ccc(O)c(C)c2C(C)(C)C)c1C(C)(C)C |
88,957,461 | FC(F)(F)c1ccc(Cl)cc1/C(=N/OC1CCCCC1)c1ccccc1 |
166,761,494 | CC[C@]12C=C(C(=O)OC)n3c(c(CCN=[N+]=[N-])c4ccccc43)[C@H]1N(C#N)CCC2 |
118,475,019 | COc1cccc(Cc2cc3[nH]c4cc(Br)ccc4c3c(NCCCCN3CCCC3)n2)c1 |
68,974,404 | COc1c(N2C[C@@H]3C(c4ccccn4)=NO[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
19,379,547 | CC1(C)CC[Si](O)(O)OC1(C)C |
162,498,368 | O=c1c2cc(F)ccc2nc(Nc2cccnc2)n1C1CCC(O)CC1 |
167,523,340 | C=CC1=C(C(=C)Br)C(=O)OC1Br.O=C1OCc2cccc(Br)c21 |
139,580,513 | Nc1ncc(-c2ccccc2CNC2CCC(O)CC2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1 |
70,763,165 | CC[C@H]1COCCN1C(=O)CCc1ccc(N(C)C)cc1 |
145,004,277 | C=NC(C#N)c1ccc(OC(=O)C(=C)C)cc1.CC |
167,577,372 | CCn1cc(NC(=O)c2cnc(NC3CCCC3)s2)ccc1=O |
163,872,980 | CC(C)(C)C(NC(=O)NC1COC1)C(=O)N1CC2(CC1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C21CCC1 |
144,908,082 | CC.CC(C)(C)O.Cc1nc(C)c(-c2ccc(OCc3ccccc3)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)O |
2,207,713 | Clc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 |
166,669,630 | CCC(C)(C)c1ncc(-c2cc3c(cc2F)nc2n3[C@@H](c3c(Cl)cccc3OC(F)F)CC2O)cn1 |
19,891,749 | CC(O)CC(=O)c1ccc(OC(C)O)cc1 |
24,522,596 | O=C(COC(=O)CCn1nc(-c2cccs2)oc1=O)Nc1ncc(Cl)cc1Cl |
90,134,620 | O=C(NCc1ccc(O)cc1)c1ccc(Nc2ccncc2)cc1 |
100,706,809 | CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1 |
10,187,271 | CCCCNC(=O)c1c(-c2ccccc2)nc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1CCCO |
129,435,846 | CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 |
144,077,683 | CC(=O)Nc1nc2c(s1)C1=C(OC2)C(c2cccnc2)N(C)N1[C@]1(C)CC[C@@H](C)[C@H](C(=O)N(C)[C@@H]2CCN(C3CCCC3)C2)CC1 |
53,070,113 | CCOC(=O)CCNC(=O)N1CCN(c2nc3ccccc3n(CC)c2=O)CC1 |
644,287 | CN1CC2CC3c4oc5ccccc5c4CCN3CC2N(C)C1=O |
98,585,425 | C[C@@H]1CN(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccccc2O1 |
6,057,086 | CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1C |
134,364,932 | C=C/N=C(CC)/C(C(=C\C)/c1ccc(Cc2ccccc2)cc1)=C(\C)N |
44,071,147 | O=C(c1ccc(F)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1 |
69,676,694 | CCOC(=O)C(Oc1ccc(SCC=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F |
156,668,253 | Cc1ccc(-c2ccc([Ge](C)(C)C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccc5ccccc5c4)cc3C(C)C)ccc(C(C)C)c12.[Ir] |
57,639,642 | COC1CCC(Nc2ncc3nc(Nc4cccc(F)c4F)n(C4CCCC4)c3n2)CC1 |
24,860,950 | [O-][N+]1(Cc2cncc(-c3ccc(F)cc3)c2)CCN(c2cccc3c2OCCO3)CC1 |
41,242,652 | CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 |
137,641,354 | O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(OCc2ccc(Br)cc2)cc1 |
100,660,687 | Cc1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)[C@H](C)C(=O)NC(C)C)c1 |
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