CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
30,499,666 | N#CCOc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 |
88,550,113 | CC(C)COC(=O)/C(CC(C)(C)C)=C(/CC(C)(C)C)C(=O)OCC(C)C |
93,324,306 | CC[C@@H](C)CNC(=O)c1ccccc1N1CCC(NC(=O)[C@@H](C)CC)CC1 |
163,953,247 | Cc1ccc2oc3ccc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2c1 |
122,177,367 | C/C1=C\[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O |
142,718,588 | C=CCCCCCCCCCOCCCOCCOCCOC |
67,133,036 | COc1ccc(Cc2cn[nH]c2-n2c(=O)ccn2C(C)C)c(OC)c1 |
11,535,326 | CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN3CCCN(C)CCN(C)CCCN(C)CC3)c(F)c2)[C@H]1O |
125,449,253 | C=C(Cl)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O |
161,816,954 | O=C(CCC(=O)Nc1ccc(I)cc1)COc1ccc(Br)cc1 |
141,173,334 | O=C(O)CC(c1ccc(Cl)cc1)c1ccc2cc[nH]c2c1 |
164,763,968 | Cc1cc(F)cc(Nc2nc(NC[C@@H]3CCNC[C@H]3O)cc3c(C4CC4)cnn23)c1 |
118,513,773 | O=c1[nH]c2ccc(OCCc3ccccc3)cc2o1 |
58,029,954 | Cc1cn2nc([C@@H]3CCCCN3C(=O)c3csc4c3CCCC4)cc2nc1N1CC[C@H](N)C1 |
144,406,967 | Nc1ncc(C(=O)O)cc1C1CC1 |
139,916,902 | CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1N1CCN(C(=O)C(C)(C)C)CC1 |
87,924,921 | C=CCOc1nc(NC(=O)Nc2cc(Cl)ccc2OCC/C=C/C)cnc1C#N |
118,412,382 | Cc1c(S(=O)(=O)Nc2ccon2)ncc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1NCCN1CCOCC1 |
147,445,768 | Cc1cc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)n2ccnc2c1-c1ccnc(N)c1Cl |
139,397,984 | COC(=O)NCC(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CSc2cccc(SC)c2)O1 |
168,165,655 | CC(C)(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O |
70,125,088 | COCNC(=O)C1=NN(Cc2ccc(OC)cc2)C2CC=C(I)C=C12 |
129,143,627 | C=CCCCCCCC(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O |
87,487,708 | COC[C@H](OC)C(OC(N)=O)C(C)(C)C |
164,776,658 | COC(=O)c1cccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1 |
36,792,205 | CCOC(=O)C1=C(COC(=O)c2cc(=O)c3cc(Cl)ccc3o2)NC(=O)NC1 |
126,236,363 | C#CCOc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1OC |
136,142,420 | Cn1cccc1-c1nc2nonc2[nH]c1=O |
124,155,119 | CCN(C(=O)Cn1c(C(=O)NC2CCNCC2)cc2sccc21)c1cccc(C)c1 |
142,109,344 | CCCO/N=C(\C)c1ccc(-c2ccccc2NC(=O)c2c(C)nn(C)c2P)cc1 |
88,041,373 | Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N)nn3C)cn2C)cc1C(=O)NCCC(N)=NO |
39,320,440 | CCCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)Cc3ccc(SC)cc3)cc(C(C)C)nc21 |
126,710,675 | CC(C)c1cc(CC(C)c2cccc(S(=O)(=O)C(F)(F)F)c2)cc(S(C)(=O)=O)c1 |
161,618,708 | Cc1cc(C(C)C)c(C)cc1-c1ccc(C(C)C)c[n+]1C.Cc1cc(C)c(-c2ccc(C(C)C)c[n+]2C)cc1C |
469,050 | Brc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1 |
95,315,336 | C[C@@H](c1nc(-c2ccccc2)no1)N1CCC[C@@H]1Cn1cncn1 |
75,448,625 | O=C(Cn1cc(CCO)c(C(F)(F)F)n1)N1CCOCC1 |
50,951,044 | C=CCC(=O)N(C)CCSc1ccc(C)cc1 |
129,609,409 | Cc1nn(CCCNC(=O)CCn2cncn2)c(C)c1C |
67,816,560 | CN(C)c1c(CN(C)[C@H](CO)C(C)(C)C)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
152,802,907 | CC1(C)C2=C(C(=O)c3cc(OCCCC(=O)O)ccc31)c1ccc(Br)cc1C2 |
155,368,042 | CS(=O)(=O)OCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 |
146,439,748 | CC(C)c1[nH]c(=O)ccc1C1(CO)CCO1 |
56,760,254 | CCN(Cc1ccccc1)C(=O)c1cc(COc2ccccc2)[nH]n1 |
155,282,960 | CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OC[C@@H]4CN(C)CCN54)ncc3F)cc21 |
17,028,479 | Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc32)c1 |
53,053,454 | COc1ccc(Cl)cc1S(=O)(=O)N1CCN(Cc2nc(-c3ccccc3C)oc2C)CC1 |
170,101,285 | CC1(F)CC(Cn2cc(-c3ccc4ncc(-c5cccc(NC6CNCC6(F)F)n5)n4c3)cn2)C1 |
152,500,982 | O=C(O)NCC1(C2CC2)NC(=O)NC1=O |
159,727,662 | CC1(C)c2ccccc2-c2c1ccc1c2c2cc(-c3ccccc3)ccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2)n1 |
155,521,517 | Cc1cccc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4CCN(C5CCOC5)CC4)cc23)c1 |
118,452,372 | Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(F)cc1NC(=O)c1cccc(F)c1F |
69,172,464 | CN1CCN(c2ccc(Nc3cc(Cl)ccc3[N+](=O)[O-])cc2)CC1 |
91,233,785 | CCC(=O)Nc1cc(NC(=O)CC(C)(C)C)cc(NC(=O)CC(C)(C)C)c1.CCC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)CC)cc(NC(=O)C(C)(C)CC)c1 |
67,382,010 | O=C(O)CC[C@H](NP(=O)(Cc1ccccc1)SO)C(=O)O |
130,245,883 | CC(C)CC1CCN(CCCl)CC1 |
70,107,755 | CC1(C)CCc2[nH]nc(-c3ccccc3)c2C1=O |
136,666,479 | O=C(NCc1nc(-c2ccc[nH]c2=O)no1)C1(c2cccs2)CCCC1 |
89,344,903 | C/C=N/O/C(C)=C/c1ccc2c(N)c(-c3ccc(NC(=O)O[C@H](C)C4CC4)cc3)n(C3CCC3)c2c1 |
23,464,334 | COC(=O)c1ccc(Cl)c(C(N)=O)c1 |
41,252,414 | CN(Cc1cccs1)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O |
145,075,353 | C=C(O)/C(=C/C)C(=C)/C=C1\CCC(C)C(CO)Cc2cc(C)c(C)cc21 |
16,618,616 | Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1Cc1ccccc1 |
39,930,852 | Cc1ccc(N2NC(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)=NCC2=O)cc1 |
117,907,720 | CCCCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(P(c3ccccc3)c3ccccc3)c1O2 |
56,691,639 | Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 |
63,108,252 | CCc1ccc(-c2ncc(CO)[nH]2)cc1 |
5,428,493 | C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F |
1,448,782 | c1ccc(C(c2ccccc2)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1 |
22,379,820 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOC(CN(C)C)C3)c3ccccc23)cc1 |
6,150,356 | O=C(N/N=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1O |
3,319,346 | Cc1cc2nc3sc(=Cc4ccc(-c5cc(C)c(C)c([N+](=O)[O-])c5)o4)c(=O)n3c2cc1C |
67,062,195 | COCCCn1cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c(=O)n(CCCOC)c1=O |
144,934,866 | C=Nc1[nH]c(C)cc1/C(=C\C)c1nc(N2CC[C@@H](O)[C@@H]2CNC)c2c(C3CCC3)cncc2n1 |
162,329,569 | CC(=O)O/C(=C(/C(C)C)N(C(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](N)C(C)C)C(F)(F)C(F)(F)F |
143,861,167 | Cc1cc2oc(=O)nc3c2n1NC=N3 |
123,924,140 | CC(C)(O)c1ccc2c(c1)C(=CCCN1CCN(c3ccc(Cl)cc3)C(C(=O)O)C1)c1cccnc1CO2 |
167,553,128 | CC1(C)CCC=C(c2ccc(=O)n(CC(=O)Cc3ccc4ocnc4c3)n2)C1 |
18,971,830 | COc1ccc(C2CC(=O)N(Cc3ccc4ccc(Cl)cc4n3)C2)cc1OC1CCCC1 |
163,550,199 | NC(=O)c1ncccc1OC(=O)OCc1ccccc1 |
141,362,249 | CC1(C)C2CCC1(C)C(C1CC(C3=CC3)=C1C13CCC(CC1)C3)C2 |
5,965,695 | CC(C)(C)c1ccc(CC(=O)N/N=C\c2ccccc2)cc1 |
67,728,379 | CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1 |
163,467,411 | CN(c1ccc2c(c1)OCO2)c1ccc2c(c1)C(C)(C)c1ccccc1-2 |
89,611,378 | COCCNC(=O)c1ccc2nn(CC3CCN(C(=O)c4nc5ccccc5n4C)CC3)cc2c1C |
170,333,322 | Fc1cccn2nc([C@@H]3c4nc[nH]c4CCN3c3ncccn3)cc12 |
53,005,312 | Cc1ccc(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)cc1 |
164,549,763 | CCOC(=O)Cc1cc(NC(=O)c2ccc(CCCc3ccccc3)n2C(C)C)c(C(F)(F)F)cc1C#CCOCc1ccccc1 |
157,617,193 | COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(=O)(=O)Cl.COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(=O)(=O)O.COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O.COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O.O=P(Cl)(Cl)Cl |
129,891,269 | CC(C)C[C@H](N)C(=O)O.NC(Cc1ccccc1)C(=O)O |
58,412,238 | CN1CC[C@@H](CC=O)C1 |
166,525,011 | CC(C)(C)[Si](OC[C@H]1C[C@@H]1C=CCCC(=O)O)(c1ccccc1)c1ccccc1 |
156,472,414 | COC(=O)NC1CCc2c1cn(S(=O)(=O)c1ccc(C)cc1)c2C(=O)Nc1ccc(F)c(Cl)c1 |
90,312,133 | O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C(C2)N2CC[C@H]1C2 |
94,822,687 | CCN(Cc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C(C)C |
6,869,922 | O=C(N/N=C/c1ccco1)c1cc(-c2ccccc2Cl)n[nH]1 |
13,060,537 | CCOC(=O)c1cnc2c3cc(NC(=O)c4ccccc4)ccc3ncn2c1=O |
160,324,081 | CNC1(C)CC(CO)C1.CNC1(C)CC(COS(=O)(=O)c2ccc(C)cc2)C1.Cc1ccc(S(=O)(=O)Cl)cc1 |
162,015,668 | CCC[C@@H](CC(=O)N1CC(NOc2cc(F)cc(F)c2)=NCC(Cc2cc(Cl)ccc2F)C1=O)c1ccc(C(=O)O)c(N)c1 |
137,058,388 | CCN(C(=O)CSc1nnc(-c2cc(Br)ccc2O)n1CC)c1ccccc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.