CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,071,253 | CCCCc1ccc(Oc2cccc(CNI)c2)cc1 |
166,747,745 | CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC(OCC#Cc3ccn4c(N5CCC(=O)NC5=O)cnc4c3)CC2)cc1 |
15,390,058 | CC(=O)c1cccc(=O)[nH]1 |
30,433 | CCOc1ccc(N2C(=O)c3ccccc3OC2C)cc1 |
170,567,816 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c(cc4-c4cccc(-c6cccc7c6oc6ccccc67)c4)C(C)(C)C(C)(C)C5(C)C)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21 |
134,172,495 | Cc1c2ccccc2cc2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc12 |
156,172,188 | COC1(CN(C)C)CCCN(c2ccc(C(C)C)nc2)C1 |
125,059,472 | COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 |
23,738,787 | Cc1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)cc1 |
153,901,126 | Nc1ccc(-c2c(N)cc(S(=O)(=O)O)c3ccccc23)cc1S(=O)(=O)O |
169,656,781 | CCCOc1ccc(C#CC(C)(C)O)nc1N(C)C=O |
142,597,355 | CCOC(=O)COc1ncccc1Oc1cc(NNC(=O)OC(C)(C)C)c(Cl)cc1Cl |
69,780,610 | CCn1cc(N(Cc2ccccc2)C2CCSC2)cn1 |
70,661,688 | C[C@@H](O)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2 |
156,259,934 | CC(CCC(=O)NC=O)N1C(=O)c2cccc(CCCCCCCCC(=O)O)c2C1=O |
97,074,289 | Cc1noc([C@@H](C)S(=O)(=O)Cc2nnnn2C2CC2)n1 |
46,043,245 | Cc1ccc(N2CCN(Cc3nc(C(=O)NCc4ccccc4)co3)CC2)cc1C |
33,640,659 | CC1CCN(Cc2ccc(CNC(=O)N3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1 |
91,785,843 | CCc1noc(C)c1C(=O)N[C@@H]1CCOC[C@H]1OCc1cscn1 |
100,320,041 | CC[C@H](NC(=O)c1ccc(N2CCCCC2)cc1)c1ccc(OC)c(C)c1 |
167,276,253 | Cc1cc(C(=O)NCc2ccc(C3(NC(=O)Cn4c5ccccc5c5cccnc54)CC3)cc2)ccc1C(=O)N(C=O)C(C)CCC(=O)NC=O |
124,211,894 | O=C(NC1(CN2CCOCC2)CCCCC1)C1CC=CC1 |
29,893,302 | O=S1(=O)CC[C@H](S(=O)(=O)N2CCNCC2)C1 |
2,694,867 | Cc1ccc(-c2csc3ncnc(OCC(=O)NCc4ccccc4)c23)cc1 |
86,684,717 | COc1cc([C@@H](O)C(C)(C)C)c([N+](=O)[O-])cc1I |
170,727,056 | C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)NC3(CC3)CO4)c12 |
783,516 | CCN1CCN(Cc2ccc(OC)c(OCc3ccccc3)c2)CC1 |
168,873,946 | CCOC(=O)c1cnc2nc(OC)ccc2c1NCc1c(F)cc(SC)cc1F |
155,264,774 | C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1cnoc1C(C)C |
89,976,092 | CCN(CC)c1noc2cc3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)C(F)N31 |
124,141,336 | CCn1nnc2c(C)c(C(CC(=O)O)c3ccc(C)c(CN4Cc5ccccc5O[C@@H](C)C4)c3)ccc21 |
3,072,808 | Cc1ccc2c(c1)C(C(=O)Nc1ccccc1C(C)C)c1ccccc1CO2 |
20,943,581 | COc1ccc(CNC(=O)c2noc3c2CCc2sccc2-3)cc1 |
59,426,292 | CCn1c(-c2ccc(N)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21 |
8,472,031 | CNC(=O)NC(=O)[C@H](NCc1ccc2c(c1)OCO2)c1ccccc1 |
125,001,279 | CN(C)c1cccc(CC[C@H]2CCCCN2C(=O)c2cnccn2)n1 |
2,794,679 | CC1CCN(Cc2cccc(CN)c2)CC1 |
21,889,688 | CCC(Cc1ccc(O)c(Cl)c1)C(C)c1ccc(O)c(Cl)c1 |
118,236,242 | Cc1cc(-n2ncc(C)c2C)ccc1O |
165,142,297 | O=C(N(CCF)[C@@H]1CCN[C@H](c2cccc(F)c2)C1)C(F)(F)F |
170,569,521 | C=C(CN1CCC(C)CC1C)NC.CC.CCCCC(C)C |
132,118,720 | C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCCC(N)C(=O)O)c(CCC(=O)O)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC |
140,957,782 | CCS(=O)OC1=C2C=CCc3c(OS(=O)CC)c(OS(=O)CC)c4cccc(c4c32)C1OS(=O)CC |
148,161,767 | Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCN)C(C)C)cc4)C4CCC4)cn3)c2n1 |
162,474,850 | CCCCC(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)N1/C(=C\C=C\C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 |
142,556,788 | CN1CCOC2(C1)CN(c1cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn1)C2 |
8,069,078 | CCS(=O)(=O)Oc1ccccc1CN(C(=O)NC(C)(C)C)C(C)C |
58,869,530 | Nc1nc2cc(CO)ccc2n1Cc1ccc(F)cc1 |
170,179,283 | COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CCC2(CC2)C1 |
141,511,649 | CN(C)CCON=C1CCN(c2ncc(-c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)cn2)CC1 |
58,431,060 | CC(C)(C)OC(=O)N1CCC(N)(C(=O)NC2(c3ccccn3)CC2)CC1 |
22,263,939 | CC(C)(C)c1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1C=O |
158,214,065 | CC(C)N=S1(=O)CCC1.CC(C)N=S1(=O)CCCC1.CC(C)N=S1(=O)CCCCC1 |
135,896,469 | CCOC(=O)[C@@H]1C(=O)n2nc(C)c(-c3ccccc3)c2N[C@H]1c1ccccc1 |
69,600,030 | CC(C)(C)OC(=O)N1CCC(Nc2ncc3cc(Cc4ccccn4)c(=O)n(C4CCCC4)c3n2)CC1 |
57,995,647 | CCOC(=O)C1(c2ccc(N)c(OCC(F)(F)F)c2)CCC1 |
135,773,214 | Nc1cccc2c1C(=O)C(O)=C(O)C2=O |
92,673,136 | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCc3ccccc3)c2)cc1 |
124,710,823 | COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@@H]23)cc1OC |
169,077,801 | CC1(n2cc(Br)cc2F)CC1 |
153,919,827 | Nc1nc(N)c(F)c(-c2ccc(C(=O)O)cc2)n1 |
141,627,661 | CCCC[N+]1(CCOCC[N+]2(CCCC)CCCC2)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F |
129,080,420 | C=CCC(C(=O)OCC)c1ncc(-c2ccc(NC(=O)OC)cc2NC(=O)C(C)C=C)o1 |
134,200,289 | C=C(C)C(=O)OCc1cc(C)ccc1-c1ccc(CCO)cc1C |
92,556,041 | Cc1ccc([C@@H](O)CN2CCCN(c3ccccn3)CC2)c(C)c1 |
164,788,349 | CCN(C)[Si](C)(C)N(CC)[Si](C)(C)C |
130,378,000 | CC(C)(C)OC(=O)N1CC=C(c2cccc3scnc23)CC1 |
159,567,769 | CCOC(=O)c1nnc(-c2cccnc2)s1.CN(C)C(=O)c1nnc(-c2cccnc2)s1.CNC |
161,140,243 | c1ccc(-c2ccc(N(c3ccc4c(c3)sc3c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc7oc8ccccc8c7c6)cc5c5ccccc5c43)c3ccc4oc5ccccc5c4c3)cc2)cc1.c1ccc2cc(N(c3ccc4c(c3)sc3c5ccc(N(c6ccc7ccccc7c6)c6ccc7oc8ccccc8c7c6)cc5c5ccccc5c43)c3ccc4oc5ccccc5c4c3)ccc2c1 |
90,183,515 | CC(C)n1c(OC2CNC2)nc2cnc(Nc3ccnc(-c4cn[nH]c4)n3)cc21 |
159,803,600 | C.CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)NCCCOCCOC |
69,306,096 | COc1cc(C=C2CC[C@H]3CC(C)(O)CC(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1 |
9,964,389 | C/N=C(\N)N(C)CCC[C@H](N)C(=O)O |
163,702,348 | C/C(CCn1nc(-c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)c2c(N)ncnc21)=C1/CCN(C(=O)/C=C/C2C=CC=CC2(C)F)C1 |
91,768,014 | CCN(CCCCO)Cc1cccc2c(C)c(C)[nH]c12 |
136,653,651 | [H]/N=C1/C=C(OCC)c2cc(=Cc3sc(N)nc3O)ccc2=N1 |
92,867,313 | C[C@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ccccc32)C1 |
67,821,379 | CCCCCCCCNC(=O)O[C@H]1CC(=O)N(CC#CCN2CCCC2)C1 |
161,569,677 | CC(C)N1CC(C)(O)C1.CC(C)N1CC(O)C1.CC(C)N1CCCC1.CC(C)N1CCC[C@H]1C.CC(C)N1CC[C@@H](O)C1.CC(C)N1CC[C@@](C)(O)C1.CC(C)N1CC[C@H](O)C1.CC(C)N1CC[C@](C)(O)C1.CC(C)N1C[C@@H](O)C[C@H]1C.CC(C)N1C[C@H](O)C[C@@H]1C.CC(C)N1C[C@H](O)C[C@H]1C.CC(C)N[C@@H]1CCC[C@@H]1O |
68,408,037 | Cn1ccnc1CN(CCCCCCCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1nccn1C |
58,182,061 | CCc1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3cccc(N4CCOCC4=O)c3)C2=O)cc1 |
126,120,342 | CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c2=O)=N1 |
171,102,243 | CN1CCC[C@H]1COc1nc(N2CCCCCC2)c2cc(Cl)c(Br)c(F)c2n1 |
167,246,349 | COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@]2(C)CCOC2)s1 |
145,762,700 | [C-]#[N+]c1ccc(-c2ccc3c(c2)c2c(n3-c3nc(-c4ccccc4)c4c(n3)c3ccccc3n4-c3ccccc3)-c3cccc4cccc-2c34)cc1 |
101,465,617 | CC(C)c1cc(C=O)c([C@]2(C)CCCC(C)(C)[C@H]2C=O)cc1O |
67,022,673 | COCCNC(=O)O[C@H]1C[C@@H](Oc2ccc3cnccc3c2)CN1 |
158,517,458 | COc1cccc(CC[C@H]2C(=O)CC(O)[C@@H]2CCSc2nccs2)c1.Cc1cccc(CC[C@H]2C(Cl)CC(O)[C@@H]2CCc2ccccc2)c1C.[C-]#[N+]C1CC(O)[C@H](CCCc2ccco2)[C@H]1CCc1cccc(O)c1.[CH]Cc1ccc([C@H]2C(O)CC(I)[C@@H]2CCc2cccc(C(C)(C)C)c2)cc1.[CH]Oc1cccc(C[C@H]2C(=O)CC(OCC)[C@@H]2CCc2cccc(OC(=O)c3ccccc3)c2)c1.[Y].[Y].[Y].[Y].[Y] |
136,449,386 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)C2=C(Cl)Cl)c(=O)[nH]1 |
117,603,558 | COC(=O)C(O)c1c(C)cn2nc3ccccc3c2c1OS(=O)(=O)C(F)(F)F |
2,269,469 | CC(C)c1ccc(OCCOCCN2CCN(C)CC2)cc1 |
160,472,681 | CC(=O)Cc1nnc(S(N)=O)s1.CC(=O)Cc1nnc(S(N)=O)s1.CCCCCCCCCCCCCCCCCCCC(C)=NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCOC)C[C@@H]2NCC.CCCCCCCCCCCCCCCCCCCC(C)=NS(=O)(=O)c1nnc(CC(C)=O)s1.CCCCCCCCCCCCCCCCCCCC(C)=O.CCCCCCCCCCCCCCCCCCCC=NS(=O)(=O)c1nnc(CC(C)=O)s1.CCCCCCCCCCCCCCCCCCCC=O.[Ti].[Ti] |
60,198,580 | O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1cccc(Oc3ccccc3)c1)c1ccc(F)cc1)CC2 |
16,362,647 | O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)c1ccc[nH]1 |
139,464,935 | O=P(O)(C(O)c1ccc(Cl)cc1Cl)C(O)c1ccc(Cl)cc1Cl |
156,794,045 | C[C@H]1C[C@@H](C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CN(C)CCO6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)C2CC1C2 |
70,811,103 | COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc3cc4c(cc3[nH]2)CC(c2cnc(C3CCCN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)N4)[nH]1)C(C)C |
90,684,295 | CN1CCN(c2ccc(-c3ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc3)cc2)CC1 |
70,377,641 | C1COCCN1.c1ccc2occc2c1 |
66,848,168 | CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)[C@@H](C)O)[nH]5)ccc4n3)cc2)[nH]1 |
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