CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,619,179 | CC(C)(C)c1ccc(COc2ccc(-c3ccc4c(n3)CCN(CCC(=O)O)C4)cc2)cc1 |
140,535,026 | CCNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCc2nccc(C)c2C(N)=O)CC1 |
159,326,897 | Cc1ccc(CCCOCOCCCc2ccc(C)cc2C)c(C)c1.ICCCI.ICCI.O=C(CCc1ccc(OCc2ccccc2)cc1OCc1ccccc1)OCc1ccccc1.O=C(O)CCc1ccc(O)cc1O.OCCCc1ccc(OCc2ccccc2)cc1OCc1ccccc1 |
234,720 | CC(=O)Nc1ccc(C(=O)O)c(OC(C)=O)c1 |
87,926,779 | CCCCOC(=O)NC(CSC)C(=O)NCCC#N |
118,378,912 | Cc1cc(-c2cnco2)n2ncc(C(=O)N3C[C@@H]4C[C@H]3CO4)c2c1 |
139,210,632 | N#Cc1c(N)[se]c2c1CCCCC2 |
156,351,058 | CCCC1CC(C)CC12c1ccccc1-c1ccc(N(c3ccccc3)c3ccccc3)cc12 |
57,524,513 | Cc1ccc2c(n1)C1CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3C)CCN1C2=O |
25,021,541 | C[C@@H]1O[C@H](O)C[C@H](O)[C@@H]1O |
95,218,009 | CCC[C@@H](C)C(=O)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 |
92,268,928 | CC1=Nc2ccccc2[C@@H]1[C@H](Cc1ccccc1N)c1c(C)[nH]c2ccccc12 |
95,599,223 | O=C([C@@H]1CCOC1)N1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1 |
57,417,225 | COC1CN(Cc2ccccc2)C(OC)CN1Br |
170,130,645 | c1ccc(-c2ccccc2N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3ccc4c5ccccc5ccc4c3c2)cc1 |
71,247,388 | Cc1ncccc1N1CCc2cccc(CC(=O)O)c2C1 |
89,108,182 | CC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1C(C)(C)O |
5,416,574 | COc1ccc(/C(C)=N\NC(=O)c2ccc(Cl)cc2)c(OC)c1 |
136,759,684 | CCc1cccc(-n2nc(C)c3c2NC(=O)C[C@@H]3C(=O)c2ccc(OC)c(F)c2)c1 |
118,269,593 | Cc1cc(C(F)(F)F)ccc1OC(F)F |
14,097,253 | CCCCCSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1 |
20,997,646 | CSc1nc(NC(C)(C)C)c(C#N)c(-c2ccc(C)cc2)n1 |
89,337,166 | COc1ccc(N(C)/N=C/c2sc3ccccc3[n+]2C)cc1 |
143,874,020 | C=S(c1c(C)cc(OC)cc1C)N1CCCCC1CCCC(=O)N1CCc2sc(CN3CCCN(C)CC3)cc2C1 |
16,387,561 | COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccn2)c1C |
89,216,648 | NC1Cc2ccccc2C1S |
169,555,926 | CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4cc5ccccc5c5oc6ccccc6c45)cc3)cccc21 |
17,608,822 | CCCOc1ccc(CCCN)cc1 |
53,152,140 | Cc1nn2c(S(=O)(=O)Nc3ccc(Cl)cc3F)c(C(C)C)nc2s1 |
25,447,586 | Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C(=O)NC3CCCC3)c3ccc(O)cc3)n2)o1 |
4,386,688 | Cc1cc(Br)cc(C)c1NC(=O)C(=O)c1c[nH]c2ccccc12 |
141,890,290 | COc1ccc(CNc2nccc(-c3[nH]c(C4CCN(Cc5ccccc5)CC4)nc3-c3ccccc3)n2)cc1 |
140,668,813 | Cc1cnc(-c2cn[nH]c2C(N)=O)cn1 |
164,036,959 | CCC[C@H](C)[C@@H](C)CC[C@@H]1CCC[C@@](C)(O)C1 |
144,902,056 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)NC5COC[C@@H]5N5CCOCC5)cn4)c3)c3ccccc23)cc1.[H][H].[H][H].[H][H].[H][H] |
90,252,705 | CC(=O)c1ccc(C(C)Oc2cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)cc1 |
100,611,102 | CCS[C@H]1CC[C@H](NCc2cccc(OC)n2)C1 |
139,308,268 | CCCC1O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCCSSC(C)(C)CCOCON2C(=O)CCC2=O)O1 |
21,139,745 | C[C@]12CC[C@H]3[C@@H](CC(=O)C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O |
160,391,790 | CC(Oc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(CCc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F.CCOc1ccc(CCc2nc3ccc(-c4ccccc4C(C)=O)cc3[nH]2)cc1 |
68,097,439 | COC1(OC)Cc2cnc(C)nc2C(C)C1 |
169,932,752 | CC1CC(N(C)C)C[C@H](C)N1C |
134,526,360 | CCCCCCS(=O)(=O)NC1=C(C)C(C(OC(C)(C)C)C(=O)O)=C(c2ccc3c(c2)CCCO3)C(C)C1 |
39,071,698 | COc1ccc(-c2csc(CCNC(=O)c3ccc(F)cc3)n2)cc1 |
125,862,626 | COc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(Br)cc1OCC#N |
164,602,011 | CCn1cncc1Cn1c(CN2CCC(Cc3cnc(COc4ncc(C5CC5)cc4Cl)o3)CC2)nc2ccc(C(=O)O)cc21 |
141,393,600 | Cc1nc(-c2ccc(CCc3cccc(C(N)=O)c3C(F)(F)F)cc2)cs1 |
159,543,771 | C.C.C.C.C.C.C.CC(C)(C)C(O)C(C)(F)F.CC(C)(C)C(O)Cc1c[nH]c2ccccc12.CC(C)(C)C(O)Cc1cccnc1.CC(C)(C)C(O)c1cccnc1.CC(C)(C)C(O)c1cccs1.CC(C)(C)C(c1ccccc1)N1C(=O)Cc2ccccc21.CC(C)(C)CN1C(=O)Cc2ccccc21.CC1(C)CC(C)(C(C)(C)C)NC1=O.CCn1c(=O)n(C(C)C(C)(C)C)c2ccccc21.CN(C)C(Cc1ccc(Br)cc1)C(C)(C)C.CN(C)C(Cn1cncn1)C(C)(C)C.C[C@H](O)[C@... |
145,702,669 | COc1nc(N2CC3CSC(N)=NC3(c3cc(NC(CF)CF)ccc3F)C2)nc(C)c1F |
98,048,570 | O=C1[C@@H]2[C@@H]3C=C[C@@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6cccc7ccccc67)C(=O)[C@@H]5[C@H]43)[C@H]2C(=O)N1c1cccc2ccccc12 |
20,968,588 | CC1CCN(S(=O)(=O)c2ccc3nc(-c4cccnc4)cc(C(=O)NC4CC4)c3c2)CC1 |
118,913,947 | COc1ccc(-c2ccc(C#N)cc2)n2nc(C3CC3)nc12.NC(=O)O |
22,961,363 | CCC1(C)Oc2c(C)c(C)c(C)c(C)c2-c2c(C)c(C)c(N(C)C)c(C)c21 |
3,895,644 | COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1O |
129,046,060 | CC(C)(C)CC(C)(F)C(=O)OCCC(=O)OC1NC=CP=C1C(=O)N=O |
162,463,657 | CC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CCCCN=C=O)=N/OC(=O)c3cccs3)cc2)cc1)N1CCOCC1 |
157,089,649 | CC(C)C1(C)CC(C)(C)N(C)C(C)(C)C1.CC(C)C1(C)CCC2(CC2)CC1.CC(C)C1(C)CCC2(CCCO2)CC1.CC(C)C1(C)CCC2(CCOCC2)CC1.CC(C)C1(C)CCCOCC1.CC(C)C1(C)CCN(c2ccc(F)cc2)CC1.CC(C)C1(O)C[C@H]2CC[C@@H](C1)O2.CC(C)C1(O)C[C@H]2CC[C@@H](C1)S2.CC(C)C1(O)C[C@H]2CC[C@H](C1)O2.CC(C)C1(O)C[C@H]2CC[C@H](C1)O2.CC(C)C1(O)C[C@H]2CC[C@H](C1)S2.CC(C)C1(O... |
146,413,357 | Cc1c(CC(C)(C)C(=O)OC(C)(C)C)ccn2c(C(F)(F)F)nnc12 |
57,615,421 | c1ccc(-c2nc3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3nc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 |
59,813,235 | COc1cc2nccc(Oc3ccc4cc(NC(=O)c5nsc(Cl)c5Cl)ccc4c3)c2cc1OC |
96,375,624 | CCNc1ncc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCO)C3)C2)cn1 |
40,810,008 | C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 |
147,370,903 | CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NNc1ccccc1 |
58,314,240 | Cc1cccc(Cl)c1Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1 |
67,920,353 | C[C@H]1O[C@@H](Sc2ccccc2N)[C@H](O)[C@@H](O)[C@H]1O |
130,335,784 | CC(C)c1c(Cc2ccc(S(=O)(=O)C(C)C)nc2)c2ncccc2n1C/C(F)=C/CNCl |
44,566,717 | COc1cc(Br)cc(Br)c1Oc1c(Br)ccc(Br)c1O |
20,275,330 | Cc1nc(-c2ccncc2)sc1N |
102,058,777 | CCOP(=S)(CC)OCP(=S)(OC)OC |
59,750,656 | CC(C)(C)[Si](C)(C)OC(CNC1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc21)c1ccccc1 |
160,705,740 | CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-] |
156,166,815 | Cn1cncc1C(=O)N(Cc1c(Cl)cccc1Cl)CC(O)COc1ccc(C(F)(F)F)cc1 |
118,657,082 | CCCCOCC(COCCCC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12 |
54,764,924 | Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H]3COC4=C(C(=O)c5ccccc5C4=O)[C@H]32)cc1 |
167,199,783 | Cc1cnc(C2(C#N)CCN(Cc3ccccc3)CC2)c(F)c1 |
13,019,265 | O=C(OCC1C2CCC(C2)C1COC(=O)c1cccnc1)c1cccnc1 |
141,963,728 | C=C1O[C@]2(CCC3C4CCc5cc(C(=O)O)ccc5C4CC[C@@]32C)CCC1(C)C |
146,619,593 | CCO[C@@H]1C[C@@H](COC(C)C)N(C(=O)CC)C1 |
144,586,275 | C[C@H]1CNC[C@H]1NNC(=O)c1cnn2ccnc2c1 |
5,120,786 | Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)c1 |
52,838,221 | Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cccc(OCCS(C)(=O)=O)c1 |
51,550,946 | O=C(Nc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1cccs1 |
93,156,372 | CC[C@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)C(C)C |
20,223,933 | CC(C)Oc1ncnc(Cl)n1 |
169,906,958 | Cc1ccc(/C(=C(\CCCl)c2ccc(O)cc2)c2ccc(O)cc2)cc1 |
72,737,655 | COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@](C)(CI)OC(=O)c1ccccc1COC(C)=O |
144,939,149 | C.C.CC.CC.CC.CC.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12 |
117,765,625 | CC1COC(c2ccc(-c3ccc(C4CCC(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)c(F)c2)OC1 |
92,672,748 | CCOc1ccc([C@@H](C)NC(=O)COc2ccc(CC)cc2Br)cc1 |
97,602,869 | C[C@@H](CCn1cncn1)NCC1(N2CCSCC2)CCCCC1 |
118,761,955 | CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc(C)nc3cc(F)ccc13)CC2 |
1,093,248 | C[C@@H]1CCC[C@H](C)N1C(=O)Cc1cccs1 |
166,484,914 | CNc1nc(Nc2ccc(N=S(C)(C)=O)cc2)c(C(=O)OC)nc1-c1cncc2c1ncn2C |
125,763,873 | Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)ccc1Br |
998,023 | COc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1 |
20,475,379 | COC(=O)c1c(NC2CCCCC2)nn(C(C)=O)c1C |
134,337,531 | CCN1CCN(CC)c2cc(/N=N/c3n(CCCCNC(C)=O)cc[n+]3CCCCNC(C)=O)ccc21 |
124,902,491 | COc1ccc2c3c1O[C@@H]1[C@H](O)[C@H](Cl)C=C4[C@@H](C2)N(C)CC[C@]431 |
13,475,970 | O=C(c1ccncc1)c1cnn2c(-c3cccnc3)ccnc12 |
136,166,345 | COc1cc(-c2ccc3ncc(NC(=O)NC4C5CC6CC(C5)CC4C6)nc3n2)ccc1O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.