CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
89,554,594 | CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NC3CCCCC3)nc21 |
156,021,703 | COc1c(N2CCN(C/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
57,864,263 | CC1CCCN1c1ccc2c(c1)CCC2O |
140,727,303 | Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)Oc2cccc4c(B(c5c(C)cccc5C)c5c(C)cccc5C)ccc-3c24)cc1 |
126,761,778 | CC(=O)n1c2ccccc2c2ccc(CCC(=O)Cl)cc21 |
164,804,490 | CCN(CC)c1ccc2c(C)c(CCOC(=O)Oc3ccc([N+](=O)[O-])cc3)c(=O)oc2c1 |
46,971,146 | COCCn1c(C)cc2cc(NC(=O)C(C)(C)n3cncn3)ccc21 |
54,059,405 | Cc1ccc(NS(=O)(=O)Cc2cccc3ccccc23)c(=O)n1C(CCON=C(N)N)C(N)=O |
146,222,545 | Fc1ccccc1C1CCC(C2CCCCC2)CC1 |
167,186,579 | Cn1cnnc1CC1(c2cc(C#N)cc(-n3cc4c(C(F)(F)F)cc(CN5CCCCC5)cn4c3=O)c2)COC1 |
157,784,345 | CCCCCCCCc1cc(/N=C(/C=N/c2cc(C)c(CCCCCCCC)c(CCCC)c2)CC)cc(C)c1CCCCCCCC.[Ni]Br |
134,645,518 | COC(=O)c1cccc(N)c1OC(F)(F)F |
118,321,097 | Cc1nc2c(OCc3cccc(F)c3F)cccn2c1C(=O)N[C@@](C)(CO)c1ccc(CO)cc1 |
160,926,548 | CC(=O)Cl.Cc1cc(Br)cnc1Br.Cc1cc(Br)cnc1I |
3,839,917 | Cc1cccc(C(=O)Nc2nncs2)c1 |
69,668,565 | CCN(Cc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C3CNCC(C2)N3)cc1)Cc1cccc(Cl)c1 |
162,346,045 | CC(C)n1cnc2c(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1F)[C@@H](NS(C)(=O)=O)CC2 |
124,763,304 | COc1ccc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1[N+](=O)[O-] |
18,569,568 | CN1C(=O)NC2(CCN(CC(=O)Nc3ccc(F)cc3F)CC2)C1=O |
71,657,938 | CN1CCN(C(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)CC1 |
155,405,395 | CCNCCOCCN(C)C(C)=O |
22,903,434 | COc1ccc(C(C)CC(C(=O)OC(C)(C)C)P(=O)(OC)OC)cc1OC |
92,530,234 | Nc1nc(=O)n([C@@H]2CC[C@@H](CO)O2)cc1F |
57,684,384 | CC(=O)NC1CSSCC(C(N)=O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CNC1=O |
146,529,944 | O=S1(=O)OC2C(I)C3CC2C1C3 |
69,413,609 | CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(CC(=O)NS(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl |
100,410,920 | Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1-c1cccc2ccccc12 |
21,401,616 | Cc1cccc(OCC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O)c1 |
24,402,730 | CCCOc1ccc(NC(=O)c2nn(CC)c(=O)c3ccccc23)cc1OCCC |
170,428,902 | CC(C)(C)C(O)Cn1ccc(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5c4N([C@H]4CCNC4)CCC5)c3s2)c1=O |
160,522,831 | C.CC(=O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O |
3,242,454 | COc1ccc(N(C(=O)COc2ccccc2)C2C=CS(=O)(=O)C2)c(OC)c1 |
145,253,343 | C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(-c4cncc(CN(C)C)c4)nc23)[nH]c1C.CC |
88,985,805 | CN1CCc2c([nH]c3ncccc23)C1 |
17,985,808 | O=C1NC(=O)C(c2cc(F)c(F)c3ccoc23)=C1C1=NC=CN2CCc3cccc1c32 |
72,983,366 | CCCCCCCCC=CCCCCCCCCCCOC(C)=O |
100,088,529 | CN(C)[C@H](CNC(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2)c1ccco1 |
162,167,865 | CCCC.COc1cccc(B(O)O)c1F |
156,659,238 | CC(C)c1ccc(-c2cc(C(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].c1ccc2c(c1)nc(-c1cccc3c1oc1ccccc13)n2-c1ccc2sc3ccccc3c2c1 |
50,786,909 | Cc1ccc(Cn2nnc3c(=O)n(Cc4nc(-c5cccc(Cl)c5)no4)cnc32)cc1 |
157,589,271 | CC(C)(C)c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.CC(C)(C)c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cccc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1.CC(C)(C)c1c(-n2c3ccccc3c3ccccc32)ccc2c3ccccc3n(-c3ccccc3)c12.CC(C)(C)c1c(-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2ccccc21.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n... |
140,885,838 | CC(C)(O)c1conc1C(N)=O |
170,385,110 | CC(=O)C1CC2(CC(NC(=O)c3c(C)sc(C)c3Nc3ccc(-c4ccccc4)cc3)C2)C1 |
124,763,699 | CCOc1c(I)cc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1OC |
146,234,804 | CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1)N1CCN2C(=O)OC[C@@H]2C1 |
18,365,253 | CC(C)c1ccc2nc(C3CCNCC3)[nH]c2c1 |
124,194,027 | O=C(N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O)C1CC1 |
144,481,997 | CCc1ccc([N+](=O)[O-])cc1C(N)C(F)(F)CO |
167,410,772 | c1ccc2c(-c3cc4cccc5c6cccc7ccc8cccc(c9cccc3c9c45)c8c76)c3ccccc3c(-c3ccc(-c4cn5ccccc5n4)cc3)c2c1 |
167,479,952 | NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCN(C(=O)N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1 |
122,533,914 | C=CC(/C=C/C(=O)OC)=C(\C=C)S(C)(=O)=O |
77,461,556 | CC(=O)c1c(C)cc(-c2cccc(Br)c2)cc1/C=C/c1ccccc1 |
167,429,881 | Cn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1cc(CN)ccn1 |
136,483,922 | COc1ccc(CNc2n/c(=N\C3CC3)n3nc/c(=C/c4[nH]c(=O)[nH]c4O)c3n2)c(OC)c1 |
692,067 | Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 |
44,621,617 | NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 |
4,387,638 | CCCCOC(=O)c1ccc(OC(=O)c2sc3ncn(Cc4ccccc4F)c(=O)c3c2C)cc1 |
29,612,553 | Cc1nn(C)c(C)c1CC(=O)OCCOc1ccc(S(N)(=O)=O)cc1 |
22,980,506 | OCCCN1CCC(O)(C23CC4CC(CC(C4)C2)C3)CC1 |
118,411,496 | CC(C)(C)OC(=O)Nc1cc(COS(C)(=O)=O)c(COS(C)(=O)=O)nc1-c1ccccc1 |
141,320,696 | NCCCc1ccnc(-c2cn[nH]n2)n1 |
93,489,328 | COc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)c(OC)c1 |
25,013,478 | COc1ccc(Nc2c(C(=O)NOCCO)oc3ccncc23)c(F)c1 |
46,887,557 | CN(C)CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21 |
88,105,660 | C=CCC(C(=O)O)N(CC#N)CC#N |
71,219,038 | COC(=O)c1cccc(C#Cc2c[nH]c3ncc(-c4ccc(C(C)O)c(OC)c4)cc23)c1 |
162,140,668 | Cc1cc(C)c(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1N.Cc1cc(C)c(C(=O)O)cc1N.N#Cc1ccc(C2(F)CCNCC2)cc1 |
1,812,234 | CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 |
152,431,405 | Cn1cc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)nn1 |
58,843,900 | COc1ccc(C(OC)[S+](c2ccccc2)c2ccccc2)cc1 |
146,473,114 | O=P(O)(O)COC[C@H]1O[C@H](c2ncc3c(n2)nc2[nH]ncn23)[C@H](O)[C@@H]1O |
465,908 | COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(N)C4=O)C(O)C1O |
92,153,829 | CCCC[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)O |
125,921,779 | Cc1ccc(/N=C2\S/C(=C/c3cc(I)c(OCc4ccccc4)c(I)c3)C(=O)N2Cc2ccccc2)cc1 |
57,729,917 | c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8nc7-c7ccccc7)cc6)cc5)cc4)cc3)o2)cc1 |
158,592,718 | C1=Cc2nccn2C1.CCCn1cccn1.COc1ccccn1.COc1cccnc1.Cc1ccc(-n2cccn2)cc1C.Cc1cn(C)cn1.Cc1cncc(C)c1.Cc1cncn1C.Cc1nc(-c2ccccc2)no1.Cc1ncc[nH]1.Cc1ncccn1.Cc1nccn1C.Clc1ccc2nccn2c1.Cn1ccc2ccncc21.Cn1ncc2ccccc21.Cn1ncc2ccccc21.Cn1nccc1C(F)(F)F.FC(F)(F)c1ccn[nH]1.FC(F)(F)c1cn2ccccc2n1.Fc1ccccc1-n1cccn1.c1cc2[nH]ccc2cn1.c1cc2cc[nH]... |
51,098,955 | COc1cc(OC)cc(C(=O)NCCc2cccc(O)c2)c1 |
87,136,419 | C=CC(O)OC(=O)O |
118,288,124 | C=C(/C=C\C1C(C)c2ccccc2N1C1=c2oc3ccccc3c2=CC=CC1)c1cccc(-c2ccc(C3=CC=CCC3C)c(C3=CCCC=C3)c2)c1 |
94,849,407 | O=C(Nc1ccccc1C(=O)N/N=C\c1ccccc1)c1ccccc1Cl |
100,067,350 | Cc1cccc(CNC(=O)CC[C@H](C)N2CCN(C)CC2)n1 |
71,283,901 | O=C(CNc1nc(C(=O)O)cc2cc(Cl)ccc12)NCc1ccccc1 |
59,460,047 | CC1(C)OB(c2ccc3c4c(cccc24)-c2ccccc2-3)OC1(C)C |
100,242,456 | O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl |
126,757,217 | COC(=O)C1=C2CC(NSN3CCC3)CN2C(C2=NCCS2)=NC1 |
55,263,538 | FNNc1cccc(Cl)c1 |
141,603,316 | CN(C)C(=O)C(C(=O)c1ccccc1F)n1cc(C2CCN(C(=O)c3ccccc3F)C2)c2ccccc21 |
69,461,818 | CNn1ncn2c(N)ncc12 |
157,928,531 | CCC[C@H](C)Nc1ncc2c(C3CCN(Cc4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.C[C@H](Nc1ncc2c(C3CCN(CC4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1)c1ccccc1.Cc1cc(CN2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1 |
25,422,346 | CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=N\NC(N)=O)CC[C@@H]32)C1 |
143,000,809 | CCCCc1nc2c(nc1NC(=O)Cc1ccc(Cl)cc1)CCc1cc(F)ccc1-2 |
122,183,537 | O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3ccccc3OCc3ccc(Cl)cc3)cc12 |
57,787,862 | COC(C)(C)CCOc1cc(C)c(-c2cccc(COc3ccc(C=O)cc3)c2)c(C)c1 |
10,157,678 | Cc1cccc(C)c1NC(=O)CN(C)CCCN(C)CC(O)Cc1ccccc1 |
69,905,082 | CC(NS(=O)(=O)Cc1ccccc1)(C(=O)O)c1cc(F)cc(F)c1 |
125,690,512 | O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O |
169,585,895 | CCCCCC1CC(C2OC2OC)CCC1O |
92,603,504 | COc1ccc(-c2cc3nc([C@H](C)NC(=O)[C@@H](C)Oc4cccc(F)c4)nn3cn2)cc1 |
118,664,106 | Nc1cc(CNC(=O)C(F)(F)F)nc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1 |
164,842,470 | CC(C)(C)c1ccc(N2c3cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCCCC45C)cc4c3B(c3cc(C(C)(C)C)cc5c3N4C3(C)CCCCC53C)c3c2ccc2c3C(C)(C)c3ccc(C(C)(C)C)cc3-2)c(-c2ccccc2)c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.