CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,223,218 | Cc1cc2nc(C3CCCCN3C)[nH]c2cc1C |
41,201,687 | CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 |
170,029,506 | CC1CC(=O)N(CCOC[C@@]23CO[C@H](O2)[C@@H](N[S+](C)[O-])[C@@H](O)[C@H]3O)C1=O |
88,268,864 | O=C1COC2=CCC(c3cc(C(F)(F)F)nn3-c3c(Cl)cc(Cl)cc3Cl)C=C2N1 |
162,703,098 | CN(c1ccc(/N=N/c2ccc(C(=O)Nc3ccccc3N)cc2)cc1)C(C)(C)C |
20,202,546 | O=C(O)CSCCC(=O)NCO |
126,049,074 | COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(I)c1OCc1ccccc1C#N |
119,052,054 | COCCn1c(COc2ccc(Br)cc2)nnc1N1C[C@@H](C)O[C@@H](C)C1 |
158,493,871 | c1ccc(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccccc4c4ccc5c(-c6ccccc6)cn(-c6ccccc6)c5c43)c2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccc5c(-c6ccccc6)cn(-c6ccccc6)c5c43)c2)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-n3c4ccccc4c4ccc5c(-c6ccccc6)cn(-c6ccccc6)c5c43)c2)cc1.c1ccc(-c2cn(-c3ccccc3)c3c2ccc2c4cccc... |
160,400,618 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)NC1CC(Oc2cc(CCC(=O)C(C)C)ccn2)C1.CC(C)NC1CC(Oc2cc(CCC(=O)C(C)C)ccn2)C1.CC(C)NC1CC(Oc2cc(F)cc(OCC(=O)C(C)C)c2)C1.CC(C)NC1CC(Oc2ccc(CC(=O)C(C)C)cc2)C1.CC(C)NC1CC(Oc2ccc3oc(C(=O)C(C)C)cc3c2)C1.CC(C)NC1CC(Oc2ccc3oc(C(=O)C(C)C)cc3c2)C1.CC(C)NC1CC(Oc2cccc(CC(=O)C(C)C)c2)C1.CC(C)NCCOc1... |
7,573,686 | COc1ccccc1[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
50,755,203 | COc1ccc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccco4)n23)cc1 |
89,357,077 | CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(N)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@@H]1C34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 |
134,457,121 | O=C(Cl)CC1CCCCCCCCCC1OCC1CCCCCCCCCC1 |
166,552,788 | C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CCOc1ccc(N2CCC(=O)NC2=O)cn1 |
153,001,682 | CCCOc1ccc2c(c1)oc1c(Br)ccc(CNCCCCCCc3ccccc3)c12 |
153,818,174 | CC(C)(C)OC(=O)C(N)(CC#Cc1cccc(N2CCOCC2)c1)C(=O)O |
158,278,263 | CO/N=C(\C(C)=O)C1=CSC(N)N1 |
145,413,236 | CC(C)CC(C)(C)C(N)=O.CCCCCC(=O)NC(Cc1ccc(OP(O)O)cc1)C(=O)NC(C(N)=O)C(C)CC |
144,797,159 | COc1ccc(C2CC2NC(=O)C2=C(C3CC3)C3=C(C)C(C)=NNC3S2)cc1 |
95,322,668 | Cc1cc(C(=O)N2CCC[C@@H]2Cn2cccn2)c2[nH]ncc2c1 |
7,435,200 | Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C[C@@H]2CCCO2)C(=O)c2csnn2)cc1 |
18,643,851 | C=C(C)/C(C)=C(/C)CC |
168,905,394 | CC/C(C)=C/C=N/c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(Br)c1Cl |
167,575,048 | CC.CC.CC.CC(C)(C)C1CC1.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)CCN1CCOCC1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1OCCN1CCCCC1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncccc1Cl.CN1CCN(CCC(C)(C)C)CC1.COC(=O)c1cccc(C(C)(C)C)n1.C... |
92,727,296 | Cc1ccc(O[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1C |
680,642 | Cc1cc(N2CCCCCC2)n2c(nc3ccccc32)c1C#N |
92,892,505 | CCOC(=O)CNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(C)c1 |
70,748,029 | CCNc1ncc(CN2CCCC23CCN(c2cc(C)nc4ccccc24)CC3)cn1 |
135,290,687 | Ic1ccc(N2CC3CCC(C2)N3[C@H]2CCOC2)nc1 |
143,541,111 | COC(=O)CC1c2ccc(OCc3cccc(-c4cccc(Cl)c4C)c3)cc2C(O)N1C |
53,476,665 | CCCCCCCCCCCCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC |
3,236,739 | CCOC(=O)c1sc(=S)n(-c2ccc3c(c2)OCO3)c1N |
59,562,925 | C[C@@H](NC/C=C/C#CC(C)(C)N)c1cccc2ccccc12 |
8,309,053 | COc1ccc(CCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1 |
89,232,877 | [B]c1c(OC)ccc2nc(C)ccc12 |
67,119,557 | NCc1ccc(C=CC2CC2)s1 |
169,272,762 | CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cccc(O)c4)c3)CC2)nn1 |
117,778,882 | CCC(C)=COP(=O)(O)O |
60,053,598 | CS(=O)(=O)NCCN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 |
21,526,672 | OC(CCl)Cc1ccc(C2=CCCCC2)cc1 |
163,520,456 | CNC(=O)OC(=O)P |
90,306,895 | CCCCCCCCCCCCCCCCCCOC1CC(COc2ccc(C(N)c3ccc(C)cc3)cc2)CC(OCCCCCCCCCCCCCCCCCC)C1OCCCCCCCCCCCCCCCCCC |
121,513,540 | Cc1n[nH]c(C)c1CC(=O)N[C@H]1C[C@@H](C(=O)O)N(C)C1 |
136,998,593 | CC(=O)[C@H](Cc1ccccc1)N(CC(=O)OC(C)(C)C)C(=O)CC1CCCc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)ccc21 |
125,771,494 | CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4)c3C)C(=O)NC2=S)c1 |
89,105,093 | CC(=O)CN(CC#N)CC(C)=O |
118,634,312 | Cc1cc(-c2ncc(CNc3nccc4cc(-c5cccc(F)c5)ncc34)cc2F)ccn1 |
57,291,526 | CC(=O)OCC1CCC(C)C(C)(C(=O)O)C1(C)C |
121,283,023 | Cc1ccc(-c2cc(C(=O)N[C@H]3CCNC3)nn2-c2ccc(C#N)cc2)cc1 |
26,402,977 | CC(=O)c1ccc(OCC(=O)N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)cc1 |
87,270,465 | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OCC(O)COCC(COCC(COCC(O)COCC(O)CO)OC(COCC(O)C[N+](C)(C)C)COCC1COCC(CO)O1)OCC(O)CO |
167,012,960 | CCC(OP(=O)(OC)OC)C(CC)OP(=O)(OC)OC |
59,004,392 | Cc1cccc(C(=O)Nc2cccc(OC3CCN(S(=O)(=O)C(C)C)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1 |
161,183,158 | CCCOC(CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN=C(N)N)C1=O)c1ccccc1.COC(CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCCN=C(N)N)C1=O)c1ccccc1.NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(C[C@H](NC(=O)c2ccccc2)c2ccccc2)C1=O |
59,169,916 | CCc1ccc2nnn(C)c2c1 |
70,001,513 | COCc1ccc(COC)c(/C=C/C(=O)O)c1 |
126,515,546 | CC1(C)Cc2sccc2S1 |
142,276,135 | CCN1CCOCC1.CNC(C)=O.Cc1[nH]c(/C=C(\C=O)c2cc(Cl)ccc2N)c(C)c1C |
93,839,405 | COc1cc(CN[C@H]2CCCc3c2cnn3C)cc2c1OCO2 |
59,269,629 | C=CC1(C=C)OCC(C)CO1 |
167,711,306 | COc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(=O)NC2CCCC2)cc2cccnc12 |
169,985,046 | CC1(C)c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3)cc2C(C)(C)C1(C)C |
40,114,859 | COc1cc(C(=O)NNC(=O)CNc2ccccc2)ccc1OCCC(C)C |
22,168,138 | CCC(c1noc2cc(F)ccc12)N1CCC(Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)CC1 |
117,843,318 | C[C@@H](Oc1cc(-c2ccc(N3CCNCC3)cn2)cc2ncn(C3CC3)c12)C1CNC(=O)C1 |
161,333,756 | CC1(C)OB(c2ccc(Cl)c(OC3CCC3)c2)OC1(C)C |
3,768,923 | C=CCn1c(-c2ccc(N(C)C)cc2)n[nH]c1=S |
89,262,824 | CN(C)NNNNNN |
86,681,247 | CSc1nc2ccc(Cn3cnc4cc(C#N)ccc43)cc2s1 |
153,315,550 | CC(C(=O)Nc1ccc(C(F)(F)F)nn1)C1C2CC(Oc3ccnc4ccc(F)cc34)CC21 |
160,343,842 | c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4oc5ccccc5c4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cccc4c3oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccc... |
5,900,001 | Cn1c(Cl)c(/C=N\OC(=O)c2cccs2)c2ccccc21 |
88,580,950 | C[C@@H](NC(=O)[C@@H](Cc1ccccc1OC(F)(F)F)NC(=O)OC(C)(C)C)c1ccc(OCC(F)(F)F)cn1 |
130,364,644 | CCC1CN(C#N)C[C@H]1C(=O)Nc1ncc(-c2ccccc2)s1 |
11,499,364 | Cc1cc(C(=O)O)nc2[nH][nH]c(=O)c12 |
87,687,632 | CCN(C(=O)[N+](CC)(CCC1CCCCC1)Cc1cccs1)c1ccncc1 |
11,521,446 | Cc1c(C)n(CC2CC2)c2c(C#N)nccc12 |
88,371,119 | COC(C)OCCCO[Si]CC(CSSCC(C[Si]OCCCOC(C)OC)c1nc2ccccc2s1)c1nc2ccccc2s1 |
104,546,701 | Cc1cc(Br)c(CN)nc1Cl |
69,735,017 | CC(=O)c1ccc2c(c1)C(C)(C)CCC2C(C)C |
95,391,348 | CC1(C)[C@H](C(=O)Nc2ccc(OCC(=O)N3CCCC3)cc2)[C@@H]1C(=O)O |
145,800,214 | O=C1OC2(c3ccccc3Oc3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc32)c2ccccc21 |
146,563,726 | CCC1CC2CCC1N(C)C2 |
117,902,845 | Cc1cc2c(c(C)n1)c(=O)n(C)n2C |
162,761,975 | C=CC(=O)Nc1cc(N)c(OC)nc1N1CCC(N2CCN(C3CC3)[C@H](C)C2)CC1 |
59,007,526 | CCCCC[C@H]1CCCN(CC2CCCCC2NC(=O)OC(C)(C)C)C1 |
144,331,536 | C=N/C(=C\NCCN(C(=O)[C@@H](NC(=O)OC)C1C[C@@H](C)O[C@@H](C)C1)[C@@H](C)CC)c1ncc(-c2ccc(-c3cnc(CN(C(=O)[C@@H](NC(=O)OC)C4C[C@@H](C)O[C@@H](C)C4)[C@@H](C)CC)[nH]3)cc2)n2cccc12.CC |
59,863,242 | Cc1cc(C2CC2(CS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)no1 |
99,786,377 | CCN(CC)C(=O)CS(=O)(=O)N[C@@H](C)c1ccc(OC(F)F)cc1 |
151,230,926 | C=Cc1ccc(OC)c(OC2CCOCC2)c1 |
97,805,365 | Cc1cc(CN[C@@H]2CCCS(=O)(=O)C2)ccc1Cl |
58,925,075 | C=CC(=O)OCOc1ccc(C2CCC(C)CC2)cc1 |
89,250,272 | C=CC(=O)OCC(C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C |
126,193,347 | CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(F)cc4)cc3)cc2c1 |
168,262,011 | CC.COc1cccc2ncccc12 |
132,180,051 | C[C@@H](Oc1ccc(Nc2nc(=O)c(CCCO)nn2Cc2ccc(Cl)cc2)cc1)C(F)(F)F |
143,049,220 | CC.CCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2ccccc2CN(C)CC(C)N(C)C)CC1 |
118,325,070 | Cc1cn(-c2cc(OC(C)C)cc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc12 |
58,954,551 | CCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC)C(=O)NCCOCCO |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.