CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
91,687,081 | C=CCNC(=S)Nc1cc(/C=C/C(=O)O)ccc1OC |
157,731,439 | C/C=C/C(=O)c1ccccc1.CC(CC(=O)c1ccccc1)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1 |
124,173,630 | COc1ccc(C2NNC3=C2CN(C(=O)N(N)[C@@H]2CCCN(Cc4c(F)cccc4F)C2)CC3)cn1 |
5,736,850 | Cc1cc(C)n(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1 |
23,681,527 | O=[Bi](=O)[O-].[K+] |
142,201,344 | CCOC(=O)/C=C/c1ccnc(-c2cc(OC)c(C)c(OC)c2)c1 |
140,470,198 | O=C1NCC(C(=O)N(C2=CC(S)OC=C2)c2ccccc2)O1 |
67,404,239 | C=Cc1ccc2ccnc(O[C@H]3CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)O)C3)c2c1 |
88,562,504 | N#CC(C#N)=C1c2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)nc21 |
19,012,681 | C(=NC1=CC=CC1)=NC1=CC=CC1 |
23,613,019 | Cc1nc(CNC(=O)c2ccccc2F)cs1 |
126,342,600 | CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1 |
58,477,819 | COc1cccc(/C=C/C2=Nc3ccccc3C2)c1OCc1c(F)cccc1F |
100,389,565 | C=CCSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1 |
88,674,470 | CCCCCC=CCCC=CC/C=C\CCCC(=O)O |
87,743,971 | CCOC(=O)CCCc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)s1 |
88,960,415 | N#Cc1ccc(NC(=O)NOC2CCN(S(=O)(=O)c3ccc(O)cc3)CC2)cc1 |
170,943,550 | CC(C)(C1CCC(F)(F)CC1)C1CNCCN1 |
145,681,231 | CC(C)(C)OC(N)=O.CCc1ccc2ccc(/C=C/C3(C(=O)O)COCCO3)cc2n1 |
17,637,679 | C=CCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 |
126,163,226 | COCCCNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Br)cc1 |
100,153,306 | Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1Cl |
67,958,728 | CCCCCCCCCCCCNc1ccccc1-c1ccc2c(c1)sc1cc(-c3ccccc3NCCCCCCCCCCCC)ccc12 |
66,594,484 | O=C(NCc1cccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCCN(Cc3ccco3)C1C2 |
2,431,955 | COc1ccc(OCCOC(=O)c2cc(=O)[nH]c3ccccc23)cc1 |
70,285,477 | C=Cc1cccc([Si](OCC)(OCC)OCC)c1CC |
20,289,354 | C=CC1CC(O)C1O |
141,500,950 | c1ccc(OCc2cc(N3CCCC3)no2)cc1 |
89,447,239 | COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 |
166,883,726 | CC(C)(C)OC(=O)N1CCCC(COc2ccc3[nH]ncc3c2)C1 |
99,851,912 | C[C@@H](CC(=O)N1CCCCCC1)Nc1cccc(-c2ncco2)c1 |
154,232,528 | O=C(O)C=CC(=O)NCC(Cl)CNC(=O)C=CC(=O)O |
162,252,462 | CCOC(=O)COc1ccc(F)c(CCc2c(F)ccc(-c3cccc(F)c3)c2C)c1F |
90,196,083 | CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C\c2cccnc2)O3)s1 |
125,064,477 | COc1cc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c(OC)cc1Cl |
16,103,801 | C=C1N(C)c2ccc(C(=O)O)cc2C1(C)C |
373,408 | COc1cc2c(OC)cc1CSCc1sc(C)c(c1Br)CSC2 |
166,086,457 | C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cccc(C(=O)OC)c5)ccc4OC)ncnc3cc2OC)CC1 |
59,087,777 | CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)O)c1C |
158,444,382 | COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C4CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)(C)F.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CC... |
136,595,775 | Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6ccc(O)c(C(=O)O)c6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2 |
70,946,030 | CN(C)C(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)CCC4CNc5ccccc54)CC2)O3)cc1 |
20,624,728 | OCC[C@@H](O)[C@@H](O)Cc1c[nH]c2c1N1C=NC2(O)N1 |
166,594,612 | NC1NC(=O)C(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2OC2CC2)C(N)N1 |
99,945,726 | O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 |
16,109,399 | O=C(CCc1ccccc1)N1CCC(CNc2ncccn2)CC1 |
146,668,700 | C=C(C)C(=O)OCCOc1ccc(-c2ccc(OCCOC(=O)C(=C)COC)cc2)c(-c2ccc(CCCC)cc2)c1 |
87,308,680 | CCOC(=O)C1CCN(C(O)CCCCP(=O)(OCC)OCC)CC1 |
51,030,183 | CCN1CCN([C@@H](CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO)CC1 |
100,471,380 | Cc1cccc(N(Cc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)S(C)(=O)=O)c1C |
144,834,868 | CC#CCN(C(=O)CCCSCCC(F)(F)F)c1sc(-c2cncc(F)c2)nc1Cl |
59,190,075 | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)Oc1ccc(CC(N)C(=O)OCCCCO[N+](=O)[O-])cc1 |
58,001,518 | COc1ccc2c(C(C)(C)C)cccc2c1 |
132,265,263 | CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC3CCCCO3)C[C@@H]12 |
67,238,434 | Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N(C(=O)O)C(C)(C)C)c(Br)c3c2C(=O)NC3)cn1 |
160,734,478 | Cc1ccc(S(=O)(=O)O)cc1.O=CO.O=CO |
20,817,924 | CN(C)Cc1ccccc1C(=O)c1ccc(I)cc1CO |
49,675,081 | COc1ccc(NC(=O)COc2cc(C)nc(N3CCC(C)CC3)n2)cc1 |
142,730,366 | C=COC(=O)CCc1ccc(O)c(O)c1 |
118,005,000 | Cc1cc(=O)c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=S)nc2[nH]1 |
97,027,846 | COc1ccccc1OCC(=O)N1CCO[C@@H](CNC(C)=O)C1 |
159,381,466 | C1CCOC1.NN1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21.O=C(Nc1ccc(Cl)cc1)NN1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21.OCNc1ccc(Cl)nc1 |
164,111,094 | Nc1ccc(-c2ccc(F)c(CO)c2F)cn1 |
53,138,461 | COc1cccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)c1 |
153,020,147 | C=C(NC)c1cccs1 |
88,832,814 | CCCCC[C@@H](/C=C\I)OC1CCCCO1 |
90,257,091 | C=COCCCCCC(CCCCCOC=C)(CCCCCC(=O)O)C(=O)O |
154,309,082 | CC1OC1CN(CC1OC1C)C(=O)CCC(N)=O |
9,069,140 | COc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1F |
70,068,305 | CCC1(N2CCC(c3noc4cc(F)ccc34)CC2)CNC(=O)N1C(C)C |
125,173,239 | CC1=C(c2ccccc2)[C@@H]1C(=O)NCCCc1nnc2ccccn12 |
7,447,003 | COc1ccc(NC(=O)[C@@H]2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc1 |
13,011,522 | O=C1c2cn[nH]c2C(=O)c2nn(-c3ccccc3)nc21 |
76,147,930 | CN(C)c1ccnc(CNC(=O)Nc2ccc(F)c(Cl)c2)n1 |
86,610,229 | COc1cc2c(Cl)ncnc2cc1OC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 |
68,328,826 | CSc1nnc(-c2ccc3c(c2)c(I)cn3S(=O)(=O)c2ccc(C)cc2)s1 |
125,457,053 | NC[C@H]1CC2(CCCC2)CO1 |
2,282,819 | COc1cc(C=O)ccc1OCCOCCOc1cccc(C(C)C)c1 |
59,048,307 | C=CCC1CC(=O)[C@@]2(C)CCC3C(CC=C4CC5(CC[C@@]43C)OCCO5)C12 |
129,834,764 | CCOc1cc(OCC)c2c(=O)c(OC)c(-c3ccc(OCC)c(OCC)c3)oc2c1 |
3,041,263 | CC(C)N(CCC(C(=O)Nc1ccccc1)(c1ccccc1)c1ccccn1)C(C)C |
12,492,106 | CC(C)(C)SC(=O)c1ccccc1 |
60,586,132 | CN(CCC#N)C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 |
143,928,211 | C=N/C(=C\C=N/CNc1ccc(C(=O)OC)cc1)c1c(C(F)(F)F)nc2ccccn12 |
126,253,455 | CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)c(Cl)cc1OC |
6,072,529 | O=C(N/N=C\c1ccc(-c2ccc(F)cc2)o1)c1ccccc1NS(=O)(=O)c1cccs1 |
136,800,186 | COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1Cl |
17,067,635 | COc1ccc(-n2[nH]c3[nH]c(CSc4nnnn4-c4ccccc4)cc(=O)c3c2=O)cc1 |
142,561,402 | FC1=Cc2c(C3CCCCC3)ccnc2CC1.O=C(NC1CC1)c1ccc(Cl)cc1 |
25,190,524 | CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(=O)c3ccccc3)s1)n2CCC(N)=O |
9,554,398 | C(=N/N1CCCCCC1)\c1cccs1 |
89,938,506 | COc1ccc(CCCCC(C)c2c(CCN(C)C)cc3c(c2OC)OCO3)cc1 |
135,158,459 | CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)NC3(C)CC3)cc12 |
97,371,338 | CN(Cc1cccnc1)[C@H]1COC2(CCN(Cc3ccoc3)CC2)C1 |
56,701,060 | CC(C)c1ccc(NCc2cccnc2Oc2ccc(F)c(F)c2)nn1 |
53,890,727 | O=C(Cl)C(Cl)C(=O)c1ccccc1 |
96,492,746 | C[C@@]1(c2ccccn2)NC(=O)N(Cc2cc(-c3ccccc3)no2)C1=O |
100,649,535 | O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl |
41,202,217 | C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1=O |
124,557,738 | Cc1cnn([C@@H]2CCCN(C(=O)NCc3nnc4ccccn34)C2)c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.