CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,313,845 | COC(=O)C1Cc2cc(C)c(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(c2)-c2cccc(c2)CC(=O)NCC(=O)N1 |
97,558,451 | NC(=O)[C@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2Cl)C1 |
1,748,277 | Cc1c(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3 |
69,000,723 | COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1C#Cc1ccccn1 |
20,030,590 | C=CCOP(=O)(OCC=C)Oc1cccc2c1C(=O)c1cn3c(c1C2=O)C(C)c1ccccc1C3 |
170,134,271 | CC=C(C)C1CC=c2c(oc3nc(C)ccc23)=C1C1C=CC(c2ccc(C(C)(C)C)cc2)=CN1 |
163,586,753 | Cc1cc(OC2CN(C(=O)c3ccc(CCC(=O)c4ccccc4)s3)C2)ccn1 |
5,400,771 | O=C1N/C(=C\c2ccsc2)C(=O)N1c1cccc(Cl)c1 |
68,400,020 | C=CC(=O)Nc1ccc(C(=O)NC(C)CCN(C)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)cc1 |
68,808,997 | CC1CCN(c2c(S(=O)(=O)Cc3ccc(F)c(Cl)c3)cnc3cc(Cl)ccc23)CC1 |
129,550,906 | c1ccc(O[C@@H]2CCOC3(C2)CN(CC2CC2)C3)nc1 |
92,311,096 | CC(=O)N1C[C@H](C)Sc2ccc(S(=O)(=O)NCc3cccnc3)cc21 |
123,696,068 | [C-]#[N+]CC(=O)NCCCCCCO |
153,624,303 | CC.CCc1ccc2c(=O)[nH]n(C(C)C)c2c1 |
59,823,071 | CC(=O)n1ccc(C(C)C)c1 |
144,708,390 | Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(CCCB(N=O)N=O)c(O)c2C)C(C)(C)C)c1 |
99,985,121 | O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1 |
72,908,383 | Cc1ccc2c(c1)SCC(=O)N2Cc1cscn1 |
23,378,619 | O=C(O)c1ccc(NC(=O)c2cc(Br)ccc2NOc2ccc(Cl)cc2)cc1 |
123,245,824 | CC(C)(C)c1cc2c(cc1-c1ccc3ccc4cccc5ccc1c3c45)C(C)(C)c1c-2c2ccccc2c2c1ccc1ccccc12 |
139,526,207 | Cc1ccc2[nH]cc(C(C)(c3ccc(C(F)(F)F)cc3)c3c[nH]c4ccccc34)c2c1 |
26,899,774 | CCN(CC)C(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 |
57,569,529 | CC(NC(=O)c1ncnc(N)c1CN)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1 |
57,798,867 | Cn1c(N2CCOC(C(=O)N3CCOc4ccccc43)C2)nc(-c2ccncn2)cc1=O |
25,496,973 | CCN1C[C@@H](CN(C)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])Oc2ccccc21 |
156,243,267 | C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cc(N)ccc4C)c4ccoc4c23)C[C@@H]1CC#N |
22,724,144 | O=[N+]([O-])c1cccnc1Nc1cccc(-c2cnc[nH]2)c1 |
170,683,293 | CC(C)(C)OCCCCOCCN(CC1CCN(C(C)(C)C)CC1)C1CC(OC(C)(C)C)C1 |
54,110,462 | CCOC(CN(c1ccccc1)C(C)c1ccccc1)OCC |
93,125,586 | CC[C@H](C)NC(=O)Cc1csc2nc(C)c(-c3cc(C)n(-c4cccc(Cl)c4)n3)c(=O)n12 |
141,445,690 | COC(=O)c1ncc2[nH]c(=O)c(-c3ccc(CC4CCCC4)cc3)cc2c1O |
148,005,097 | O=c1c2cc(Cl)ccc2nc(SCc2ccccc2)n1Cc1cccs1 |
92,432,450 | Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2C[C@@H](C)NC(=O)C1CCCCC1 |
117,716,460 | O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cc(F)cc(-c5ccc6[nH]ccc6c5)n4)CC3)n2)S1 |
141,726,712 | Cc1ccc(CNC(=O)CNCc2ccccc2O)cc1 |
70,441,787 | CC(C)(C)OC(=O)COc1ccccc1OCCNCC(O)COc1ccccc1 |
144,140,144 | Cc1ccc(C(=O)NC2CC2)cc1-c1cnc2c(c1)[nH]c(=O)n2C1CCOCC1 |
156,418,965 | [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)c1ccncc1)Cc1ccc(C)cc1 |
166,064,917 | CCOC(=O)c1cc2cc(Br)cn2cc1O |
125,093,467 | CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 |
29,078,139 | O=C(O)c1cccc(OCCO)c1O |
158,082,691 | C.C.C.CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CN.CNC(=O)[C@@H](CCC(=O)OC(C)(C)C)N1CCCC1=O.CNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.CNC(=O)[C@H](N)CCC(=O)OC(C)(C)C.NC(=O)[C@@H](CCC(=O)O)N1CCCC1=O |
126,741,310 | O=C(OC/C(=C\C[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 |
164,049,962 | COCCCn1c([C@@H]2CCCN(C(=O)C3CN(C(=O)O)CC3N)C2)nc2ccccc21 |
156,064,547 | O=P(O)(O)OP(=O)(OCCOc1ccccc1)OCCOc1ccccc1 |
24,245,668 | O=C(Nc1ccccc1O)C1CCN(C(=O)CC2CCCC2)CC1 |
89,761,717 | Cc1nc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(F)(F)F)n2C=C2CC23)no1 |
95,397,040 | Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(C)CC1 |
134,240,247 | c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cccc54)ccc32)cc1 |
126,129,840 | CCc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 |
147,773,872 | CCC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3Br)cc2)ccn1 |
69,398,808 | C[C@]12C=CC(C#CO)=CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C#CO)CC[C@@H]12 |
134,605,938 | CCCCCCCCC(C)OC(=O)OC(C)C |
125,041,778 | CO[C@@H](C=O)[C@@H]1CCOC1 |
66,842,361 | C1CC2CC2C1.CCCc1ccc(O)cc1 |
66,895,563 | Cc1c(NC(=O)c2ccc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCCN(C)CC3)cc2)n1 |
143,102,057 | C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CC(=O)C(C)(C)C)CCCCC1)C(C)(C)C |
71,267,111 | COC(=O)C1(c2ccc(-c3cc(F)c(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1 |
141,622,077 | Cc1c(NC(=O)c2cccnc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12 |
97,136,921 | CN1CCN(C(=O)c2cccc(-n3cnnc3)c2)[C@H](c2ccccc2)C1 |
92,577,015 | NC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)c2ccccn2)C1 |
100,225,883 | CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 |
1,724,294 | CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)N[C@H](O)C(Cl)(Cl)Cl |
70,133,277 | COC(=O)N1Cc2sc(SC)cc2C(c2ccccc2)=C1N |
121,381,533 | CC(C)(C)c1ccc(C2(c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1 |
23,132,477 | COc1cc2ncnc(Nc3ccc4nc(-c5ccccc5C(N)=O)[nH]c4c3)c2cc1OC |
88,430,901 | CCCN1C[C@@H](COS(C)(=O)=O)OC1=O |
159,186,872 | CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc([S+](C)[O-])c(C)c32)c1C.CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc([S+](C)[O-])cc32)c1C.CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc([S+]([O-])CC)cc32)c1C.CC[S+]([O-])c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2 |
157,696,874 | CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc2cc(O)ccc2c1 |
157,316,893 | C=CCC.CCNc1cccc(C(F)(F)F)c1 |
144,972,453 | C/C=C(\C=N\CC)c1ccc(NC(=O)Cc2cc(C)cc3c2C(=O)N(C)C3=O)nn1.[H][H] |
146,306,285 | Cc1ccoc1/C=C/c1ccc([N+](=O)[O-])c(C(=O)c2ccccc2)c1 |
20,872,946 | CCCCN(CCCC)CCCc1ccc(C(=O)c2c(CCC(=O)OC)oc3ccc(C(=O)OC(C)C)cc23)cc1 |
70,802,464 | Cc1ncc(-c2ccc(N3CCC(=O)N(CC(=O)N4CCC(N5CCCC5)CC4)CC3)cc2O)o1 |
20,907,077 | Cc1ccc(-c2cn3nc(N4CCCC(C(=O)NCCc5cccs5)C4)sc3n2)cc1 |
100,375,067 | COC[C@H](C)NC(=O)c1ccc(OC)c(COc2ccccc2C(C)(C)C)c1 |
90,186,602 | COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccc(F)cc3)ccc2C(=O)O)cc1OC |
141,523,959 | Cc1ccc(NC(=O)[C@@]2(C)COc3cc4c(cc32)OC(F)(F)O4)nc1-c1cccc(C#N)c1 |
70,399,401 | Nc1cn(C(C(n2ccnn2)n2ccnn2)n2cc(N)nn2)nn1 |
20,594,801 | COC(=O)c1ccc(OCCCO)cc1 |
92,864,693 | Cc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)C1 |
69,790,338 | CCNc1cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)cc(-c2nnc(C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)n1 |
34,981,736 | O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cc2ccccc2oc1=O |
141,226,944 | NC(=O)C12CC3CC1CC(C2)C3c1ccc(I)cc1C(=O)N1CC(F)(F)C1 |
69,115,448 | CCOC(=O)C(C)(C)Oc1ccc(Oc2cc(F)cc(C(=O)N3Cc4ccc(Cl)cc4C3)c2)cc1C |
126,765,032 | CCCOC1CCC(c2ccc(-c3ccc(C)cc3F)c(F)c2F)OC1 |
154,197,766 | [O-][n+]1cccc(-c2ccccc2Cl)c1 |
11,188,931 | CC#C[C@@H](CC(=O)O)c1ccc(OCc2sc(-c3ccc(C)cc3)nc2C)cc1 |
156,300,049 | COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc(CC[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2CCCCC2CCC2)C(C)C)n1 |
59,592,688 | Cc1cc(-c2ccc(N)cc2)c2cnn(C)c2n1 |
143,294,902 | CC1(N)C=Cc2ccccc2N=C1 |
89,824,915 | CC(C)(C)[C@@H](OC(=O)C(F)(F)F)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |
154,303,513 | COC(=O)CC(=C1CCCN(C(=O)O)C1C(C)(C)C)c1ccc(F)cc1 |
59,309,643 | COc1cc(Cl)c(N)cc1S(=O)(=O)N1CCCCc2sccc21 |
32,150,029 | CCCCn1nc(C(=O)N(C)Cc2ccc(F)cc2)c2ccccc2c1=O |
156,838,898 | Cc1ccc2nc(Cn3ccc4cc(-c5cc(OCCO)ccc5F)nc-4c3)sc2c1 |
59,366,288 | C=Cc1csc(-c2csc(N(Cc3ccccc3)NC(=O)c3ccc(I)cc3)n2)n1 |
144,699,036 | CC.Cc1cncc2cc(-c3cnc4ccc(N(C)C5CCCCC5)nn34)sc12 |
28,310,494 | CNC(=O)[C@@H]1C[C@H](NCc2cc(F)ccc2F)CN1C1Cc2ccccc2C1 |
159,999,690 | CC(C)(C)C1=C2C=CC=C3C=CC4=C(C(=C1)CC=C4)C32.CC(C)(C)c1cc2ccccc2c2ccccc12.CC(C)(C)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.CC(C)(C)c1ccc2c3c(cccc13)-c1ccccc1-2.CC(C)(C)c1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(C)(C)c1ccc2cc(-c3ccccc3)ccc2c1 |
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