CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,226,217 | Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OC(=O)c3cccc(C)c3)cc2)c1 |
58,326,135 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1 |
161,748,423 | C=C(CCCCCn1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21)NO.CCC(=O)CCCCCCOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C(C)C)c1.CCC(=O)CCCCCOc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3C(C)C)cc1.CCC(=O)CCCOc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3C(C)C)cc1.CNC(=O)CCCCCCOc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3C(C)C)cc1.CNC(=O)CCCCCOCc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3C(C)C)cc1.CNC(... |
12,223,703 | O=S1(=O)C=C(CCl)c2ccccc21 |
59,473,669 | Cn1c2c(c3c(Cl)cccc31)C(=O)N(c1ccc3ccn(CC(=O)O)c3c1)C2 |
161,904,134 | c1cc(-c2ccc(N(c3ccccc3-c3ccc4oc5ccc(-c6cccc7c6oc6cccc(N(c8cccc(-c9cccc%10ccccc9%10)c8)c8ccccc8-c8ccc9oc%10ccccc%10c9c8)c67)cc5c4c3)c3cccc4oc5ccccc5c34)cc2)cc(-c2cccc3ccccc23)c1 |
16,031,272 | Cc1ccc(C)c(NC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)c2)c1 |
53,245,170 | CCN1CC(C)(C)OC(=O)C1CC(=O)NCc1cccc(C(F)(F)F)c1 |
68,989,753 | CCCCS(=O)(=O)Nc1cnn(-c2ccccc2)c1 |
147,663,214 | O=C(c1nc2ccccc2[nH]c1=O)N1CCC[C@@H]1CCc1ccccc1 |
92,868,422 | CCCCSc1nnc2c(n1)O[C@H](c1ccc(C)c(C)c1)N(C(C)=O)c1ccccc1-2 |
22,644,227 | CC(=O)ON1CCC2(N(OC(C)=O)N2C(C)=O)N1C(C)=O |
16,785,721 | CCNS(=O)(=O)c1ccccc1N |
165,019,395 | BrP(Br)Br.Cc1cc(Br)cc(=O)o1.Cc1cc(C)oc(=O)c1.Cc1cc(O)cc(=O)o1.O=COO |
285,377 | FC(F)Cc1cccc(C(F)(F)F)c1 |
20,668,892 | CN(CNc1ccccc1)CNc1ccccc1.Cl[Ti]Cl |
13,476,112 | CC1Oc2ccc(Cl)cc2COC12CCN(CCCCc1ccc(F)cc1)CC2 |
44,253,425 | CN(c1ccc(N)cc1)c1ccc2c(ccc3c(-c4ccccc4C(=O)O)c4ccc5cc(=O)ccc5c4oc32)c1 |
132,198,630 | Cc1ccc(CNC2(c3ccccc3F)CCCC2)cc1CN1CCN(C(C)C)CC1 |
141,970,397 | C/C=C\C=C(/C)O/C(C)=C/C=C(C)C.CC.CC |
125,909,523 | C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)NC1=S |
140,458,262 | C=CC(C)(OC(C)COC(=O)C(=C)C)OC(C)(C)O |
29,953,021 | CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1occc1CS(=O)(=O)c1ccccc1 |
132,166,319 | CS(=O)(=O)N1CCC(C2(Nc3ncnc(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)c3F)CC2)CC1 |
97,552,989 | Cc1cccc(N2C(=O)c3cccnc3[C@@H]2CC(=O)NCc2cccs2)c1 |
2,995,121 | C=CCOc1ccc(C(=O)NCc2ccncc2)cc1 |
163,279,380 | C[C@H](COC(F)(F)F)N(C)c1cnn(C23CC(NC(=O)OC(C)(C)C)(C2)C3)c1 |
59,495,741 | COCc1cc(-c2nc(-c3ccc(CO)cc3)no2)ccc1-c1ccccc1C |
90,068,394 | CCCc1cc(-c2nnc(C)o2)ccc1NCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 |
90,310,075 | CC(=O)Nc1ccnn1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
70,686,605 | C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2 |
88,097,283 | CCCNC(=S)NCc1cccc(OC)c1.CCNC(=S)NCc1cccc(OC)c1 |
5,015,944 | CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)sc2c1 |
92,557,956 | Cc1ccc(O[C@@H](C)CNC(=O)[C@H](C)Cn2cncn2)cc1 |
86,755,055 | COC(=O)C12CN(Cc3ccccc3)CC1C(O)(c1ccc(C(C)C)cc1)CCC2c1ccccc1 |
100,679,839 | CN(C)CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 |
170,699,285 | Cn1cc(-c2nc(Nc3cn[nH]c3)ncc2Cl)c2ccccc21 |
94,330,754 | CCOc1ccc([C@H](C)NC(=O)CC)cc1OCC |
58,225,528 | C#CCOC1=CCC(C)C=C1 |
92,374,647 | CCn1cc(C(=O)NCCCN2CCC[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 |
53,690,061 | Oc1cc(Cl)c(OCCc2ccc(Br)cc2)c(Cl)c1 |
117,699,290 | O=C1CC(=O)N(c2ccc(NC(=S)Nc3ccccc3Cl)cc2)c2ccc3ccccc3c2N1 |
4,864,780 | O=C(O)c1cc2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)n2n1 |
5,890,623 | Cc1ccccc1C(=O)Oc1ccc(/C=N\NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 |
58,945,127 | [C-]#[N+]CCNC(CNC(C)=O)C1CCN(c2ccc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1 |
71,260,741 | CCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |
126,715,619 | CC(C)(C)N(C(=O)O)c1csc([C@]2(NC(=S)NC(=O)c3ccccc3)CO[C@@H](C(F)(F)F)C[C@H]2CO)n1 |
40,135,072 | NC(=O)Nc1ccc(CNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 |
91,938,675 | CC1(C)CC(=O)N(CCCC(=O)Nc2cccc(C(N)=O)c2)c2ccccc21 |
155,797,656 | C/C=C(/C=O)COCC |
77,106,746 | C#CCNC(=O)c1ccc(OCCCC2CCN(c3ncc(CC)cn3)CC2)cc1F |
87,852,534 | O=COCCCCCCc1coc2ccc(F)cc12 |
44,585,902 | O=C(O)c1ccc(NC(=O)c2cccc(Cc3ccc(F)cc3)c2)c(Cc2cccc([N+](=O)[O-])c2)c1 |
134,228,565 | Cc1ccc(C(C)C)cc1-n1nnn(C2COC2)c1=O |
21,015,085 | CC(C)C[C@@]1(NC(=O)O)C[C@@H]2SC[C@@H](C#N)N2C1=O |
137,518 | F[C](F)F |
144,890,729 | C=O.C=O.CN1CCCC(C2CCC2)CC1.Cc1cc(F)cc(C(=O)Nc2cc(F)c(F)c(F)c2)c1 |
163,553,243 | CC(C)(C)c1cccc(-c2cc(Cc3ccccc3)ccn2)c1.CC(C)(c1ccccc1)c1ccc(-c2ccccn2)cc1.CC(C)(c1ccccc1)c1ccc(-c2ccccn2)cc1.CC(C)c1ccnc(-c2cccc3c2oc2ccccc23)c1.CC(c1ccccc1)c1ccc(-c2ccccn2)cc1.C[Si](C)(C)c1ccc(-c2cccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].c1ccc(Cc2ccc(-c3ccccn3)cc2)cc1.c1ccc2c(c1)oc1c(-c3cc(CC4CCCCC4)ccn3)cccc12 |
41,290,361 | CNc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)cc1[N+](=O)[O-] |
88,866,390 | FC(COC(C(F)(F)F)C(F)(F)F)C(F)(F)F |
53,601,197 | O=c1c2oc3ccccc3c2ncn1Cc1nc2c(F)cccc2[nH]1 |
13,062,512 | CN[C@H](C)CSc1ccc(Cl)cc1 |
22,085,254 | CC(C)(CCCCOCCCCC(C)(C)S(N)(=O)=O)CS(N)(=O)=O |
89,340,228 | CC/C=C(C)/C(C)=C/C=O |
88,207,233 | O=C(O)C1=C(COC(=O)N2CCC2)CS[C@H]2C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12 |
56,844,264 | COCCn1cccc1[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F |
145,138,565 | OCCc1ccccc1CC1CNC1 |
160,911,289 | C.C.C.C.C.C.CC(C)(C)c1ccc(C(C)(C)C)c2[nH]ccc12.CC(C)(C)c1ccc(C(C)(C)C)c2[nH]ccc12.CC(C)(C)c1ccc(C(C)(C)C)c2[nH]cnc12.CC(C)(C)c1ccc(C(C)(C)C)c2c1C=CCC2.CC(C)(C)c1ccc(C(C)(C)C)c2c1CC=CC2=O.CC(C)(C)c1ccc(C(C)(C)C)c2c1CCN2.CC(C)(C)c1ccc(C(C)(C)C)c2c1CCN2.CC(C)(C)c1ccc(C(C)(C)C)c2ccccc12.CC(C)(C)c1ccc(C(C)(C)C)c2ncccc12.CC(... |
167,396,717 | c1ccc(-c2ccc(-c3ccc(N(c4cc(-c5ccccc5)cc5c4oc4ccccc45)c4cccc5c4oc4c(-c6ccccc6)cccc45)cc3)cc2)cc1 |
155,069,120 | O=C(NCC1CCNC1)C(OC(=O)C(F)(F)F)Oc1ccc(Cl)c(F)c1 |
60,092,106 | Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1 |
146,211,199 | CC1c2c(n(C3=NC(c4cc5c(c6c4C=CCC6)C4CCC=CC4O5)C4C=CC=CC4=N3)c3ccc4ccccc4c23)C=CC1C1=CCCc2ccccc21 |
24,687,678 | O=C(Nc1nnc(Cc2ccccc2)s1)c1cccc(Oc2ccccc2)c1 |
31,708,515 | CCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccc2c(c1)OCCO2 |
87,196,412 | CC(=O)N[C@H](Cc1ccccc1)C(=O)[C@](Cc1ccc(O)cc1)(C(=O)O)N(I)I |
135,645,481 | CSc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)c1 |
141,553,251 | CC(=O)OSC(NCC(=O)ONC(SOC(C)=O)C(=O)OC(=O)C(F)(F)F)C(=O)OC(=O)C(F)(F)F |
137,124,461 | Cc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=O)cc1 |
25,789,127 | Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 |
124,306,157 | N#C/C(=C/c1cccs1)C(=O)Nc1cccc(Br)c1 |
89,035,496 | C[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1[C@H](C)O[P@](C)Oc1ccccc1 |
87,395,989 | C=C(C)C(=O)O[C@H]([C@H](OC(=O)C(=C)C)[C@H](C=O)OC(=O)C(=C)C)[C@H](O)CO |
22,500,337 | COc1ccc2c(c1)NC(=O)/C2=C/c1cc(C(C)C)c(OC)c(C(C)C)c1 |
39,116,086 | COc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 |
22,975,089 | CN1C(=O)[C@@H](NC(=O)CNc2ccccc2)CN(c2ccccc2)c2ccccc21 |
140,394,803 | CC(C)[C@@](NC(=O)c1ccc(CN(C)C)cc1)(C(=O)O)[C@](N)(CC(=O)O)C(=O)O |
44,481,149 | CC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)N(C)C)c3)cc2s1 |
59,405,366 | CCCCCn1c(=O)n(CCCN)c(=O)c2[nH]c(Cl)nc21 |
46,612,543 | CN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1noc2ccccc12 |
129,092,339 | C1=CCCC(N2c3ccccc3-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)oc5ccccc56)cc4)c4cccc2c34)=C1 |
68,191,538 | CCC(C)c1ccc(OC2CCOc3ccccc32)cc1 |
156,435,628 | CCC1C(c2ccc(C3CCc4cc5ccccc5cc4-c4ccccc43)c3oc4ccccc4c23)=NC(c2ccccc2)=NC1c1ccc2c(ccc3ccccc32)c1 |
156,494,109 | CC(C)(CO)n1nnc2cc(-c3noc(-c4ccc5c(c4)CC(=O)N5)n3)ccc21 |
10,526,312 | CCCCC1(CCCC)CCc2c(OCc3nc4ccccc4s3)cccc2C1O |
156,238,702 | C[C@]12CC/C(=C\CC3CNC3)CC1[C@@H](CO)C(=O)C1C2CC[C@]2(C)C(=O)CCC12 |
100,510,342 | COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1Cl |
118,741,034 | c1ccc(NCc2cnc3n2CCN(C2CCOC2)CC3)nc1 |
142,591,618 | CCOC(=O)c1[nH]c2c(-c3c(CNCCCN4CCCC4)nn(C)c3CC)cccc2c1CCCOc1cccc2ccccc12 |
1,494,637 | Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCN(C)CC2)n1 |
90,073,253 | CS(=O)(=O)NCCn1c(SC2=COC(c3ccccc3I)O2)nc2c(N)ncnc21 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.