CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
124,979,177 | CN(C)c1ncc(CN2CCO[C@H](c3cccc(Cc4ccccc4F)n3)C2)cn1 |
69,162,686 | COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c(N(C)C)c2C)c1 |
120,940,209 | Cn1cc([C@H]2CN(c3nc4cc(F)ccc4o3)C[C@@H]2C(N)=O)cn1 |
97,185,675 | Cc1cc(N2CCC[C@@H](C(=O)N3CCCCCC3)C2)n2ncnc2n1 |
19,384,101 | CCCCc1cn(-c2c(CC)ccn2C(C)C)c(=O)n1Cc1cc(-c2cccc(-c3nn[nH]n3)c2)ccn1 |
69,730,354 | NC(=O)C1=CCC(=O)c2cc3ccccc3nc21 |
87,226,636 | CC[C@H](NC(=O)C(F)(F)F)c1ccc(/C(N)=N\O)cc1 |
158,252,872 | Cc1cnc(-c2ccc(C#N)cc2)cc1C(=O)N1Cc2cnc([C@@](C)(O)C(F)(F)F)n2[C@@H](C)C1 |
146,630,912 | O=C(Nc1ccc(-c2ccncc2)cc1)C(NI)c1ccccc1 |
87,912,000 | CCCCC(/C=N/c1ccccc1)=N\c1cc(CC)cc(CC)c1 |
168,186,997 | C.CC.CC(CCC(=O)NC=O)n1c(=O)n(C)c2cc(CCCCCCCCCCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc21 |
156,806,662 | O=S(=O)(Nc1ccccc1Cc1c[nH]c2ccc(Cl)cc12)c1ccc(OCCCBr)cc1 |
70,159,446 | NC(=O)c1[nH]c2cccc(Cl)c2c1Cl |
56,761,110 | COC(=O)c1cncc2c(=O)n(-c3ccc(OC)cc3)[nH]c12 |
19,854,945 | C=CC(=O)OCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCOC(=O)C=C |
142,931,286 | CCN(CCNC)c1ccc(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1 |
75,375,734 | CN(C(=O)c1nccn2ccnc12)c1ccc(-c2ccccc2)cc1 |
70,853,167 | O=C(Nc1cccc(OC[C@@H](O)CO)n1)c1ccc2cncc(-c3cccc(OC(F)(F)F)c3)c2n1 |
59,323,007 | O=c1[nH]c2ccccc2n1C1CCN(C2Cc3cccc4c(F)ccc2c34)CC1 |
57,039,586 | Cn1cc(I)c(=O)c(I)c1 |
70,646,022 | CC(C)(C)c1cc2cn(-c3ccc(CN4CC[C@@H](N)C4)cc3)c(=O)nc2[nH]1 |
13,277,263 | CN(C)C(=O)N1CCc2ccc(F)cc21 |
71,372,115 | CC=CCC1CCC1O |
71,995,620 | CCn1c(C)nnc1SCCOc1ccc(SC)cc1 |
87,690,885 | CON(C(=O)c1ccc(C)c(-n2cc(C(=O)O)nn2)c1)c1ccc(C(N)=O)c(C(C)(C)C)c1 |
57,486,653 | NC(=O)c1ccccc1CBr |
160,273,873 | CC1N=CC(c2cc3nccnc3c(OC[C@@H]3CN(S(C)(=O)=O)CCO3)n2)=N1.S |
163,560,232 | c1ccc(-n2c3ccccc3c3ccc(-c4ccc(-c5nc(-n6c7ccc8sc9cccc%10c9c8c7c7c6ccc6c8ccccc8n%10c67)nc6c5ccc5ccccc56)cc4)cc32)cc1 |
57,857,850 | CCc1cc(C)nc2c(O[Al])cccc12 |
130,400,862 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C(C)C)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC |
129,550,917 | CCOCC[C@H]1CCOC12CCN(Cc1cccs1)CC2 |
154,173,440 | CCC(C)OC(=O)C(Br)C(=O)OC(C)CC |
144,413,241 | CC.Cc1ccc(-c2csc3c2NNC3OC2CCNCC2)cc1 |
71,206,049 | NC(=O)c1nc(-c2cccc(-c3ccccc3)c2)co1 |
162,505,963 | [C-]#[N+]c1cc(-c2ccccc2)c2oc3c(-c4c(C)ccc[n+]4C)c(C)ccc3c2c1 |
166,950,823 | CSC(=O)[C@H](N)[C@H](C)O |
157,085,167 | CCC(=O)c1cccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)c1 |
167,390,670 | Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5cccc6oc7cc(C(C)(C)C)ccc7c56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C |
69,718,185 | NC(=O)C(N1CCCCC1)N1CCCCC1 |
134,181,527 | COc1ccc(NC(=O)OCCOc2cc(C)c3nc(-c4cc(CO)cc5nc(OC)cnc45)sc3c2)cn1 |
122,423,672 | CCN1c2cc3oc(=O)c(CC(=O)OC)c(C)c3cc2C(C)=CC1(C)C |
39,878,978 | COc1ccc(Cl)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21 |
67,056,275 | C[Si]c1cn[nH]n1 |
28,574,709 | CC[C@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc(C)cc1 |
90,068,460 | CC1(C)C2=C(c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc31)C(C)(C)c1cc(-c3ccccn3)ccc12 |
96,564,807 | CC[C@H](COc1cccc(C)c1)NC(=O)c1ccc(C)cc1 |
130,364,364 | O=C(O)c1ccc(NS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)c(CCCBr)c1O |
17,868,750 | O=C(O)NCC(F)(Cl)Cl |
89,360,870 | [B]c1cccc(Cn2cc(C(=O)c3ccccc3C3OCCCO3)c(=O)c3ccccc32)n1 |
126,321,887 | CCOc1cc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)c(Br)c2)ccc1OC |
15,550,241 | O=C(OCc1cc(Cl)nc(Cl)c1)C(=O)c1ccccc1 |
91,775,900 | Cc1n[nH]nc1C(=O)NC1CC(c2cc(N3CCOCC3)ncn2)C1 |
129,046,498 | Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)cc3NC(=O)c3ccc(-c4ccncc4)o3)CC2)o1 |
69,429,501 | CC(=O)Nc1ccc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2cn[nH]c2-c2ccccc2)cc1 |
156,696,128 | CC(C)(C)OC(=O)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1 |
1,271,188 | COc1ccc(/C=C(\C#N)C(=O)NC(=O)Nc2cccc(Cl)c2)cc1 |
144,180,187 | CC1(C)NC(C=O)CO1.P |
157,202,572 | CC(C)(C)C(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)C(C)(C)C)CCCC1 |
153,504,968 | CCO[C@H]1O[C@H](COCCCCC(=O)O)[C@H](O)[C@H](O)[C@H]1NC(C)=O |
132,087,939 | NC(=O)c1cn(C2(CC3SCCS3)CCN(C(=O)O)CC2)nc1Nc1ccc(S(=O)(=O)C(F)F)cc1 |
89,961,526 | Cc1c(Nc2ccc(Br)cc2F)c(OC(=O)NOCCO)cn(C)c1=O |
139,715,987 | CCCC(C)(C#N)COc1ccc(C(OC(c2ccccc2)c2ccc(OCC(C)(C#N)CCC)cc2)c2ccccc2)cc1 |
161,010,240 | Cc1nc2cc3occ([C@@H]4CCC(=O)NC4=O)c3cc2o1 |
70,045,748 | C1=CC2=CNCC2=C1 |
163,912,768 | CCSCON=C1CN(C(=O)Cc2ccc(-c3noc(C)n3)cc2)C1 |
118,199,355 | COc1ccnc(C(=O)N[C@H]2CCC[C@H](Oc3ccc(C)cc3)[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O |
126,505,587 | COC1(N)C=CC(CCO)=C(N)C1 |
161,734,049 | CCCCC1(CCCC)C=CC=C1.O=[P+](O)O |
135,697,284 | O=c1[nH]c(-c2ccc3ccccc3n2)no1 |
126,713,381 | CC(C)N(CCCCCCCCCCN(c1ccc(Nc2ccccc2)cc1)C(C)C)c1ccc(Nc2ccccc2)cc1 |
145,545,442 | C/C=C(\N=C(/C)CCCCC)c1ccc(F)cc1F |
167,688,460 | CC(C)(C)OC(=O)N1CCC(CC=O)CC1.CCCCn1cc(-c2cc(F)c(OC3CCN(CCC4CCN(C(=O)OC(C)(C)C)CC4)CC3)c(F)c2)c2ccncc2c1=O.CCCCn1cc(-c2cc(F)c(OC3CCN(CCC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)CC3)c(F)c2)c2ccncc2c1=O.CCCCn1cc(-c2cc(F)c(OC3CCN(CCC4CCNCC4)CC3)c(F)c2)c2ccncc2c1=O.CCCCn1cc(-c2cc(F)c(OC3CCNCC3)c(F)c2)c2ccncc2c1=O |
163,456,783 | COC1=C2C3=C(CCCC3C=O)N(CCF)C2CC=C1 |
107,822 | CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2 |
22,112,912 | CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3c(Br)cc(Br)c4ccc(C)nc34)c2Cl)cc1 |
156,964,457 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)OCCN |
123,622,078 | CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCOCC1 |
169,880,823 | C=C(C)c1ccccc1/C(C)=C/C(C)=C/C=C(/F)CC(=C)N1CCCC1 |
159,625,200 | C.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)(C)C.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCC.CCCCCCC |
69,804,848 | COC(=O)CC(N)CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 |
160,572,225 | [H]/N=C(\N)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1.[H]/N=C(\OC)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1 |
54,183,264 | CCO[Si](CCCc1ccccc1)(OCC)OCCCCl |
1,243,032 | COc1cc(OC)cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1 |
129,773,559 | C1=CC2C(=CC=C3CCSC32)c2ccccc21 |
67,433,966 | CC(NC(=O)OC(C)(C)C)C(=O)Nc1c(F)cccc1Nc1cncc(F)c1 |
159,993,676 | CN1CCOC(F)(F)C1F.OB(O)O |
143,403,071 | C=C/C(N)=C(\C=C/C)NC.CC |
135,923,849 | CSC[C@H](O)[C@@H](O)CNCc1c[nH]c2c(=O)[nH]cnc12 |
155,379,835 | CSC[C@H]1CC2=C(/C(N)=C/C=N/C(C)F)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1 |
11,635,263 | O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3c2ncc(Br)c3Cl)CC1 |
124,737,144 | C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)[C@H]1CCCc2cccnc21 |
154,936,313 | CC(C)(O)CCOC[C@H]1C(=O)OCN1C=O |
130,219,880 | Cc1cc(C2=CC3CC(F)C(O)C3C=C2)cc(C)c1O |
169,747,392 | CC(Oc1cc(-c2[nH]nc(Nc3cc(C4(C)CC4)on3)c2C(N)=O)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1 |
59,948,044 | Cc1nc2cc(C(N)=O)ccc2n1CCCN(C)C |
121,322,431 | CCn1c2ccccc2c2c3ccccc3c3c(c21)-c1ccccc1C3 |
140,198,733 | C=CC(=O)Oc1ccc(C2(c3ccc(OC(=O)C4CC5c6ccccc6C4(O)c4ccc(Br)cc45)cc3)c3ccccc3-c3ccccc32)cc1 |
89,970,247 | CC[C@@H](c1cccc(OC)c1)[C@@H](C)C(N)=O |
159,426,347 | C=CCc1cc(C(C)(C)c2ccc(OCC3CO3)c(CC=C)c2)ccc1OCC1CO1.C=CCc1cc(C(C)(C)c2ccc(OCC3CO3)cc2CC=C)ccc1OCC1CO1.C=CCc1cc(Cc2ccc(OCC3CO3)c(CC=C)c2)ccc1OCC1CO1.C=CCc1cc(OCC2CO2)ccc1C(C)(C)c1ccc(OCC2CO2)cc1CC=C.C=CCc1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)c(CC=C)c1.C=CCc1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1CC=C |
20,887,747 | COc1ccccc1CNC(=O)c1ccc(N2Cc3ccccc3Oc3ncccc32)s1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.