CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
137,396,933 | [H]/N=N/C=C(\SC)C(C)C |
100,109,653 | Cc1cc(CN(C)C(=O)c2ccc3c(c2)nc(Cl)n3C(C)C)c(C)n1-c1ccccc1 |
88,752,931 | ClC=C(Cl)Cl.[B]CC |
47,002,701 | CC(C)(C)n1ncc2c(Cl)nc(Cl)nc21 |
54,223,683 | COCCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1 |
142,801,828 | CCCNc1ccc(N2C(=O)c3ccc(C(=O)OF)cc3C2=O)cc1-c1nc2ccccc2o1 |
169,830,342 | Cc1c2c(c(CC(C)(C)C)c3c1oc1ccccc13)Sc1cc3ccc(CC(C)(C)C)cc3c3cc[n+](C)c-2c13 |
51,897,798 | O=C(/C=C/c1ccc2c(c1)OCO2)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 |
68,498,898 | O=C(Oc1ccccc1)c1cccc2c1Cc1ccccc1O2 |
100,013,788 | Cc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 |
167,568,808 | C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(CC)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(CCN(C)C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(CC)ccnc4C(C)C)c3=O)N2C[C@H]1C.CCc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(Cl)c(-c4c(O)cccc4F)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2CCN(C)C |
134,165,127 | N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H]2CCc3ccc(O)cc3C2)c1 |
28,394,456 | CN(Cc1cnc2ccccn12)C(=O)C1=NN(C)C(=O)CC1 |
59,287,546 | CCC(C)C(NC(=O)OCCCCO[N+](=O)[O-])C(=O)O |
94,843,560 | Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(OC(C)C)cc2)c1 |
156,915,732 | CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
143,653,982 | CC.C[C@H]1[C@@H](C)OC(=O)[C@@H]1C |
69,497,698 | Cc1oc(-c2ccc(N3CCOCC3)cc2)nc1CCOc1cccc(-c2ccccc2CC(=O)O)c1 |
91,893,973 | COc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(Cl)cc5)oc4C)c(=O)c3c2CO)cc1 |
161,172,500 | CCC(C(=O)O)C(=O)C(C)c1ccccc1.CCOC(=O)CC(=O)C(C)c1ccccc1 |
57,790,038 | CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc4ccccc4c(C)[n+]3O)c(=O)c21 |
155,003,370 | N#Cc1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3oc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-n8c9ccccc9c9c%10sc%11ccccc%11c%10ccc98)c(-c8c(C#N)cccc8-n8c9ccccc9c9c%10sc%11ccccc%11c%10ccc98)c7)n6)c5)cccc4c3ccc21 |
166,959,206 | CN(C)CCCCNCC[C@]12CCC(C3(C)CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
139,777,391 | CC(C)CCC(CCC(C)C)OC(=O)NCCCN1CCCCC1 |
118,380,727 | COc1cccc(-c2nc(Nc3cnn(C4CC4)c3)c3[nH]ncc3n2)c1 |
68,908,370 | CNc1c(C)ccc(C)c1C |
100,692,243 | O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)O)cc1)Nc1ccc(F)cc1 |
53,677,400 | CC(C)CC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)c1ccncc1 |
71,016,538 | CCC1=C(C)CCC(c2ccc(F)c(F)c2)=C1 |
58,354,273 | O=c1[nH]cc(Cl)c2cc(Br)ccc12 |
137,230,654 | COc1ccnc(N2CC[C@@H](N(C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)n1 |
157,055,932 | CC(C)(C)CCC(C)(C)C.CC(C)(C)CCCCC(C)(C)C.CC(C)(C)CCC[Si](C)(C)OC(C)(C)C |
138,466,684 | N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3F)C2)C1 |
137,295,891 | O=C1C(=C2C(O)=CC(=[N+](c3ccc4ccccc4c3)c3ccc4ccccc4c3)C=C2O)C([O-])=C1c1c(O)cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1O |
161,439,495 | CC(=O)OC[C@H]1O[C@@H](n2c(=S)sc3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.Nc1ncc2sc(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 |
95,402,884 | O=C(c1cnc(-c2cccnc2)nc1)N1CCO[C@@H](Cc2cccc(F)c2)C1 |
161,067,684 | C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5cccc(C(=O)Nc6ccccc6)c5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1 |
126,994,013 | CC1CN(c2ccncc2)CC1C |
145,438,405 | CS(=O)(=O)c1ccc2c(C(=O)N[C@@]3(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cn(Cc3ccc4ccccc4c3)c2c1 |
92,208,929 | Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC(Cc3ccccc3)CC2)cc1 |
68,616,691 | CCOC(=O)C1CC[C@H](O)C(NC(=O)OC(C)(C)C)C1 |
156,304,213 | [H]/N=C/N=C(\N)c1ccc(C(CC)C(=C/N)/C=N/c2ccccc2F)[nH]1 |
169,938,986 | COC(=O)N(C)C1C(=O)N(c2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)c2ccccc21 |
166,967,208 | C/C=C(/CCCC(=O)c1ccc(OC(C)F)cc1)C(=O)O |
71,610,587 | NS(=O)(=O)c1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1 |
23,456,704 | NCCCn1cc(Cn2ccnc2)c2ccccc21 |
20,952,603 | Cc1ccc(C)c(CN2CCCN(CC(=O)Nc3ccccc3)S2(=O)=O)c1 |
144,267,952 | C1=CCC=C(n2c3ccccc3c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)ccc32)C=C1 |
132,090,384 | C/C(C=O)=C\c1ccc(CCC(C)C)cc1 |
162,262,337 | C.OCc1cccc(N2C[C@@H]3C[C@H]2CN3)c1F |
93,422,845 | CCN[C@H](Cc1ccc(C)cc1)C1CC1 |
126,057,013 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3OCc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 |
87,669,149 | CCCC(=C\C(=O)O)/N=C1\CCCN1c1ccc(OC)cc1C |
140,252,395 | CC(=O)Oc1c2ccccc2cc2ccc(C(C)(C)C)cc12 |
49,811,381 | CCN(C(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)c1cccc(C)c1 |
2,178,338 | O=C(/C=C/c1ccccc1)NCCOc1ccccc1 |
1,282,020 | Brc1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 |
118,470,289 | Cc1ccc(S(=O)(=O)NCC(N)=O)cc1-c1cnc(N)c(-n2cncn2)n1 |
140,615,275 | C#CC(N)NC(C)=O |
69,131,462 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cccc3c2OC(C)(C)C=C3)cc1 |
88,454,755 | CCCCCC(=O)[C@H](O)[C@H](O)[C@@H](C)O |
124,859,978 | CC[S@+]([O-])[C@@H]1CCCC[C@H]1NC(=O)NC[C@H](C)c1ccsc1 |
3,017,398 | CC(=O)C(/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1 |
29,093,870 | C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 |
124,364,533 | COc1ccc([C@@H]2c3cc4c(cc3O[C@](C)(N3CCCC3)[C@H]2C)OCO4)c(OC)c1 |
14,128,056 | Cc1cc2c(-c3ccccc3)noc2c2c1OC(C(=O)O)C2 |
60,180,783 | CCCc1nc(C)sc1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1 |
156,771,732 | CS(=O)(=O)C=C1CCC2(CNc3ncc(Br)c(Cl)c32)C1 |
141,481,788 | COC1=CC=CC(C(=O)C=Cc2ccccc2)C1(O)OC |
2,797,238 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-] |
157,624,866 | C.C.C=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)(C)C.CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(C(=O)C(C)(C)C)CC3)c3cc/c(=[N+](\C)c4ccccc4)cc-3oc2c1 |
87,465,725 | COc1ccccc1Cc1csc(N2CCC(S(=O)(=O)c3c(F)c(Br)cc(F)c3Br)CC2)n1 |
145,559,396 | COc1ccc(-c2sc(NC(=O)N3CCOCC3)nc2C)cc1[S+]([O-])Nc1ccc(O)cc1 |
158,668,936 | Cc1ccc(-c2c(CN)[nH]c3ccc(C)cc23)cc1 |
161,170,986 | C=C(C)C(=O)OC.C=C(C)C(=O)OC(C)CC(=O)OC1=C(C)C(C)OC1=O.C=C(C)C(=O)OC1(C)C(C)OC(=O)C1(C)C.C=C(C)C(=O)OC1(CC)COC(=O)C1(C)C.C=C(C)C(=O)OC1=C(C)C(C)OC1=O.C=C(C)C(=O)OC1CCC(C(=O)OC2=C(C)C(C)OC2=O)CC1.C=C(C)C(=O)OC1CCCCC1C(=O)OC1=C(C)C(C)OC1=O.C=C(C)C(=O)OCC(=O)OC1=C(C)C(C)OC1=O.C=C(C)C(=O)OCC(C)C(=O)OC1=C(C)C(C)OC1=O.C=C(C)C... |
53,744,803 | CC1=C(C)C(=O)N(c2cccc(OC(=O)CC(=O)O)c2)C1=O |
58,177,942 | COc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cn1 |
19,014,747 | CCCCCCCCCCCCCCOc1cccc(OCC(=O)NCCc2ccc[n+](C)c2)c1OC |
100,913,541 | C[C@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1N=NC2=CC=CC(=O)[C@H]21 |
74,892,437 | O=C1Cc2c(C3OCCO3)ccnc2N1 |
53,437,066 | CNC(=O)OC1=C2OC=CC=C2CC1C |
167,420,648 | COc1c(C)cc(OC[C@H]2COCCO2)nc1-c1ccc(OCC(F)(F)F)cc1C |
19,798,845 | F/C=C/C1CCC(c2ccc(F)cc2)CC1 |
57,711,054 | CC(=O)N(CC1CC1(C)c1ccccc1)C(C)C |
18,439,271 | CNc1nccn2c(-c3ccc4c(c3)N4)cnc12 |
31,282,197 | CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)s3)CC2)cc1 |
139,319,030 | CCCN(c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/CCC)c4ccccc4C)cc-3oc2c1)c1ccccc1C |
87,412,381 | CC(C)NC(=S)NC(=O)CC1CCCCC1 |
69,306,915 | C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H]1O |
139,633,216 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc2nc(-c3ccccc3C(=O)O)oc2c1 |
97,955,144 | C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(C)C4)cc2)C[C@H](C)O1 |
156,449,107 | Cc1ccc(OC2(c3ccc(F)cn3)CN(C(=O)O)C2)cc1 |
59,867,896 | COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(F)(F)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1 |
156,787,626 | O=C(NCCOCCOCCNc1cccc2c1ON(C1CCONO1)O2)c1cc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(F)c4)O3)ccc2[nH]1 |
136,706,927 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O |
157,569,640 | Clc1ccccc1.I[V]I.O=C(O)c1ccccc1.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)[O-])C3CC1C2O3.[Cu].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc2c(c1)sc1ccccc12 |
153,816,526 | COC(=O)C(=O)C1=NN(C(N)=O)CC1 |
68,294,095 | CCCCOC(=O)N1CCN(c2ccccn2)CC1C |
162,424,197 | Cc1nc(NC(=O)C(N)CC(C)C)sc1-c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 |
94,010,789 | CCCNC(=O)[C@H]1CCCN(C(=O)c2cc(C)cc(C)c2)C1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.