UCI int64 3 201M | smiles stringlengths 1 3.66k |
|---|---|
64,382,377 | N=C(O)C(OCc1ccc2ccccc2n1)c1cccc2ccccc12 |
66,784,943 | O=C(Oc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1N=C(O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl |
69,403,892 | Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(O)c4c5c(sc4n3)CCC5)CC2)c(C)c1 |
76,763,337 | CCOc1cc(C=C(C#N)c2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 |
84,101,869 | C=C(Sc1ccccc1)C(=C)S(=O)c1ccccc1 |
84,851,432 | CN(C)C(=O)OC1CCCC1CN |
93,731,829 | C=C(C)COCCN=C(O)c1ccc2c(c1)OCO2 |
95,034,831 | CCCCN(C(=O)c1cc(C)nc(Cl)c1)C(C)CC |
97,509,785 | COC(=O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C |
98,859,501 | CC.CC.CC1(C)c2ccccc2S(=O)(=O)N1CCN1C[C@H]2C[C@H](c3ccccc3)[C@H]2C1 |
100,985,593 | CCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 |
99,994,235 | N#CC1C(O)=NC(=N)C(C(=N)O)C12CCCCC2 |
102,730,033 | Cc1cc(C)cc(N=C(O)CCc2nc(-c3ccccc3Cl)no2)c1 |
128,523,371 | COc1ccc(O)c(C(O)=NC(Cc2ccccc2)C(=O)N2CCCC2)c1 |
136,381,049 | CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccc(C(=O)O)cc1 |
143,187,353 | O=C(Cc1cccc(OCc2cccnc2)c1)N1CCCC2CCCC21 |
149,379,805 | Cc1cc(C)nc(SC2=C(Nc3cccc(C(=O)OC(C)C)c3)C(=O)N(c3cccc4ccccc34)C2=O)n1 |
149,454,118 | CC(=O)Oc1cccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cccc(Cl)c2)c1 |
151,837,273 | CC1=NC(=O)N=C(O)[C@@H]1/C=N\N=C(O)[C@H](CC(C)C)N=C(O)OC(C)(C)C |
151,528,854 | C[C@]12CC3(CC[C@@H]1CC[C@H]1[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]12)OCCO3 |
154,364,091 | CCOC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I |
155,662,569 | CCCc1c(O)ccc2c1O[C@@](CF)([C@H](CC(=O)OC)N=C(O)[C@@H](N=C(O)[C@H](CO)N=C(O)[C@H](C)N=C(O)OCc1ccccc1)[C@@H](C)O)CC2=O |
159,010,172 | COc1cc([C@H](CC(C)C)N2CCOCC2)cc(OC)c1O |
160,312,567 | c1nnc2n1CCN(CCOC1CCCCO1)C2 |
162,512,388 | CN[C@@H](C)c1cc(F)c(O)c(OC)c1 |
168,319,159 | C#CCON=C(CCC)C1=C(O)CC(c2c(C)c3ccccc3n2C)CC1=O |
170,939,800 | N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
171,363,923 | C[C@H]1C[C@H](N=C(O)C2CCCCC2)[C@@H](O)CN(/N=N/N=C2\CCCN2C)C1 |
172,035,719 | C[Si](C)(C)c1cnc(-c2cccc3ccccc23)cc1C1CCCC1 |
172,397,123 | COc1cc(F)ccc1NC1N=C/C(=C/c2ccc3ncncc3c2)S1 |
172,644,771 | N#Cc1ccc(CN2C=CC(O)=NC2n2cccn2)cn1 |
172,467,034 | C=CC(=O)OCCC(=O)CCC(=O)c1cc(C)c2cccc3c2c1C(=O)OC3=O |
173,448,315 | Cc1ccc([O-])c(CS)c1.[Cm] |
173,686,008 | O=C1C(=C([O-])c2cccc(C(F)(F)F)c2)[N+](Cc2cnc[nH+]c2)=C2C=CC=CN12 |
173,848,064 | CCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(O)=NC1=O)C2=O |
174,231,632 | CS(=O)NCc1cccc(-c2ccc3c(CNCCO)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1 |
174,880,442 | N=C(CC(N)CC(=O)N1CCCN=C(O)[C@H]1CC(F)(F)F)c1ccc(F)c(F)c1N |
175,880,008 | CN(CCNCC(F)(F)F)c1cc(C(C)(C)C)ccn1.[HH] |
175,947,956 | N#CC(C#N)=c1oc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c(=C(C#N)C#N)oc(C3=CCC(N(c4ccccc4)c4ccccc4)C=C3)c12 |
177,111,777 | CN(C)CCN1C(=O)CSC1c1ccc(OC(F)(F)F)cc1 |
177,415,583 | O=C1C2CN(c3cc(=O)n4ccccc4n3)CC2C(=O)N1Cc1ccccc1 |
177,338,709 | CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccccc2F)C1 |
178,406,678 | C#CCOC[C@@H](O)COc1c(Cl)cc(Cc2cc(Cl)c(OC[C@@](C)(O)CCl)c(Cl)c2)cc1Cl |
179,341,597 | CCc1ccc(C(=O)CCC[C@@H](O)C(=O)O)cc1 |
181,246,670 | CN(CCCOc1ccc2nc(N=[N+]=[N-])sc2n1)C(=O)OC(C)(C)C |
181,302,650 | [N-]=[N+]=Nc1c(Cl)cc(Cl)c2c1ccc1ccc(Cl)cc12 |
181,590,663 | CCc1cc(N)ccc1N=[N+]=[N-] |
182,698,969 | CC(C)CN(C)c1cccc(Oc2ccc([N+](=O)[O-])c(CN(C)C(=O)O)c2)c1 |
182,767,819 | C=C(c1ccccc1)c1cccc(C(C)(C)N=C=O)c1 |
184,461,022 | OCC1OC/C(=N\O)C(O)[C@@H]1O |
185,059,811 | CC(C(O)=NC1C(=O)N2C(C(=O)O)=C(O)CS[C@H]12)c1ccccc1 |
185,825,451 | NC1c2ccccc2CCC1C(O)=N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCC2=O)CC1 |
186,665,306 | Cn1c(=O)n(C2CCC(O)N=C2O)c2ccc(CC3CCC4(CC3)OCCO4)cc21 |
186,820,237 | COc1ccc(N2C(=O)c3ccccc3C(C=NNC(=O)c3ccc(C)cc3)C2=O)cc1OC |
187,356,350 | CC1(C)[C@@H](NOCCCN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
189,906,858 | Cc1ccc(S(=O)(=O)N2c3c(oc4ccccc34)C(c3ccc(Cl)cc3)=CC2c2ccccc2)cc1 |
190,714,663 | CCC(C)c1cc(-c2ccccc2C)[n+](C)c[c]1[Ge]([CH3])([CH3])[CH3] |
190,910,293 | Cc1ccc(NC(=O)c2ccc(-c3nc4cc(C(O)=NC5C6CC7CC(C6)CC5C7)ccc4[nH]3)cc2)nc1.O=C(NC1CCCCCC1)c1ccc(-c2nc3cc(C(O)=NC4C5CC6CC(C5)CC4C6)ccc3[nH]2)cc1.O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2nc3cc(C(O)=NC45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1.O=C(Nc1cccnc1)c1ccc(-c2nc3cc(C(O)=NC45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1 |
191,591,247 | C=CC(=O)OCOc1ccc(-c2ccc(OC(=O)c3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(/C=N\Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(=O)OCCc3ccc(OC(=O)c4ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c4)c(/C=N\Nc4nc5ccccc5s4)c3)cc2)cc1.CCCN(/N=C\c1cc(CCOC(=O)c2ccc(OCOCC3CO3)cc2)ccc1OC(=O)c1ccc(OCOC2CO2)c(OCOC2CO2)c1)c1nc2ccccc2s1 |
191,546,069 | Cc1csc(B(O)O)c1.O[B]O |
192,130,123 | C1=C[C-](c2ccccc2-c2cc(-c3ccccc3[C-]3C=C=C(c4ncccn4)[C-]=C3)cc(-c3ccccc3[C-]3C=C=C(c4ccccn4)C=C3)c2)C=CC=1c1ccccn1.C1=C[C-](c2ccccc2-c2cc(-c3ccccc3[C-]3C=C=C(c4ncccn4)[C-]=C3)cc(-c3ccccc3[C-]3C=C=C(c4ccccn4)C=C3)c2)C=CC=1c1ccccn1.C1=C[C-](c2ccccc2-c2cccc(-c3ccccc3[C-]3C=C=C(c4ccccn4)C=C3)c2)C=CC=1c1ccccn1.C1=C[C-](c2ccccc2-c2cccc(-c3ccccc3[C-]3C=C=C(c4ccccn4)C=C3)c2)C=CC=1c1ccccn1.C1=C[C-](c2ccccc2C2CC(c3ccccc3[C-]3C=C=C(c4ncccn4)[C-]=C3)CC(c3ccccc3[C-]3C=C=C(c4ccccn4)C=C3)C2)C=CC=1c1ccccn1.C1=C[C-](c2ccccc2C2CCCC(c3ccccc3[C-]3C=C=C(c4ccccn4)C=C3)C2)C=CC=1c1ccccn1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Rh+3].[Rh+3] |
192,485,933 | CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(SC)nc1NC(CC)CC |
193,892,042 | C#CC#CC#CC#CC#CC#CC#C.CC.CC[C@](O)(c1cccc(O)c1)[C@H](C)CN(C)C.O=NO.[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH].[HH] |
194,388,389 | COc1ccc(-c2ccc(-c3cnn(C4=CC(=O)NS4=O)c3)cn2)cn1.O=C1C=C(n2cc(-c3ccc(-c4ccc(N5CCCC5)nc4)nc3)cn2)S(=O)N1.O=C1C=C(n2cc(-c3ccc(-c4ccc(N5CCCCC5)nc4)nc3)cn2)S(=O)N1.O=C1C=C(n2cc(-c3ccc(F)nc3)cn2)S(=O)N1 |
194,898,091 | CN(C)CCN(C)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CN=C(O)Nc1ccsc1 |
195,036,780 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@H]7[C@@H]8[C@@H](C)[C@]9(C)CC[C@@]8(CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)C(=O)O9)O[C@H](CO)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
195,212,433 | CN(C)c1ncc2c(n1)C1(CCCN(C(=O)c3ccccc3-c3nn[nH]n3)C1)CC2 |
197,329,332 | C[C@H](O)CCc1ccc(Br)c(Cl)c1 |
198,108,384 | N#Cc1ccc(C2CN([C@H]3CCCC[C@H]3Oc3ccc4c(c3)CN(C35CC(C3)C(O)=NC5=O)C4=O)C2)c(F)c1 |
198,391,865 | Cc1ccc2c(c1)C13CCNC1(C)C1(C)c4[nH]c5ccc(C)cc5c4CCN1C3N2 |
199,415,655 | CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)cccc21.CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)ccc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)cc21.c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)c2)cc1.c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3ccccc23)cc1.c1ccc2c(c1)ccc1cc(-c3c4ccccc4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4ccccc34)ccc12 |
199,563,493 | COc1ccc(C=NNC(=N)S)cc1OCc1cccc(C(F)(F)F)c1 |
200,626,531 | CCN(CC)C(=O)c1[nH]c2ccccc2c1NS(=O)(=O)Cc1ccccc1 |
1,619,492 | COCC(=O)Nc1ccc(N=C(O)C(=O)N[C@H]2CCOc3ccccc32)cc1 |
1,757,385 | CSCC(=O)Nc1ccc(OCC(O)=Nc2cc(C)cc(C)c2)cc1 |
1,990,873 | CCOC(=O)CCN(Cc1cccnc1)C(=O)CCc1cc(F)ccc1F |
2,384,004 | CCc1cccc(C)c1N=C(O)COc1ccc(C=O)cc1OC |
3,308,151 | CCCN=C(O)c1ccccc1N=C(O)COc1ccc(C(C)(C)C)cc1 |
4,187,676 | Cc1occc1C(O)=N[C@@H](c1ccc(F)cc1)C(C)C |
4,489,704 | C[C@H](N=C(O)[C@H]1CCCN(c2ccc(Cl)nn2)C1)c1ccc(C(F)(F)F)cc1 |
6,758,127 | OC(Cn1nnc2ccccc21)=NC1(c2ccc(F)cc2)CCCC1 |
7,239,423 | COc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3CCCC3=O)CC2)cc1 |
7,979,513 | C=C(C)CN(CC)C(O)=NCc1cccnc1OCCCC |
8,252,081 | Cc1cc(C(=O)N[C@@H](C)c2ccccc2)c2c(C)nn(-c3ccc(F)cc3)c2n1 |
8,881,291 | CCOc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2O)cc1 |
9,214,724 | OC(=[NH+]CCCN1CCCCCC1)N1CCN(c2ccc(Cl)cn2)CC1 |
10,181,923 | Cn1c(SCC(O)=Nc2ccc3c(c2)OC2(CCCC2)O3)nnc1[C@H]1COc2ccccc2O1 |
10,777,663 | CCCOC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 |
11,294,722 | CN(CCOc1ccccc1Cl)Cc1cc(=O)n2ccsc2[nH+]1 |
13,343,936 | CN1C(=C2C(=[NH2+])N(N=C(O)c3ccccc3)CC2=O)Sc2ccccc21 |
14,013,868 | CN=C(O)Cc1ccccc1NC(=O)C(=O)NCc1cccc([N+](=O)[O-])c1 |
14,021,070 | C=CCO[C@H](C)C(O)=N[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 |
13,979,140 | C=CCn1c(C)cc(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1C |
14,231,517 | C/C(=C\C(O)=Nc1cccc([N+](=O)[O-])c1)NN=C(O)C1CCCCC1 |
15,995,305 | CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2[C@@H]2OC(=O)c3ccccc32)cc1 |
16,345,142 | CC[C@@H](CC[NH3+])n1cc(Br)c(C(F)(F)F)n1 |
17,699,282 | COc1cccc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2OC)c1 |
19,158,357 | C=CCOc1cccc(/C=N\N=C(O)c2c(C)[nH+]c3ccccn23)c1 |
20,644,274 | COC(=O)c1ccc(C(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)s1 |
23,844,225 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2C1c1cccs1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.