CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
11,582,907 | COc1ccc(F)cc1C(C)(C)CC(O)(/C=N/c1cccc2cnncc12)C(F)(F)F |
26,217,925 | CC(C)CN(C(=O)Cn1cnc2ccccc21)[C@@H]1CCS(=O)(=O)C1 |
7,022,333 | C[C@](O)(CC(=O)O)C(F)(F)F |
140,474,173 | CCc1ccc(Oc2ccnc(N(C)CCOc3ccc(/C=C4\SC(=O)NC4=O)cc3)n2)cc1 |
21,993,583 | CC(=O)OCCn1c2c(c3ccccc31)CCCC2 |
159,414,876 | Cc1cc(C)c(B(c2ccc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2ccc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cc3C)c(C)c2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(B(c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc2c(c1)Cc1cc(C)cc(... |
91,677,372 | CN(C(=O)C(F)(F)F)c1ccc(N2CCOCC2)c(C#N)c1 |
125,553,167 | COc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 |
166,677,483 | CC(C)Cc1cn(CCC(C)(C)OCCC(C)(C)C(C)C)nn1 |
89,228,118 | CCOP(=O)(CO[C@@]1(C)CC1[C@@H](n1cnc2c(N)ncnc21)C(C)(COCOC)OCOC)OCC |
170,206,545 | Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](N)C2)C(C)(C)C)cc1 |
100,787,594 | C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCCC3)n2)C1 |
155,176,336 | C=C(Nc1ncc(C(=O)OCC)s1)C1=Cc2cc(Cl)ccc2NC1=C |
92,864,257 | C[C@@H](C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21 |
58,572,787 | CCOC(=O)CCc1ccc(Cl)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1 |
143,790,319 | C[C@H]1CCCC2=C1NC(S)N(CCCl)C=C2 |
157,114,122 | C1=CCCC2CC2CC1.C1CC2(C1)CC2.CC12CCCC1C1CCC3CC=CCC3(C)C1CC2 |
41,014,849 | COc1ccc(-c2noc([C@H]3CC(=O)N(c4ccccc4)C3)n2)cc1 |
24,836,343 | CCCCCOC(=O)Nc1ccc(N)cc1 |
52,296,012 | COc1cc(/C=C/C(=O)O[C@H](Cc2ccccc2)c2ccccc2)ccc1OCC#N |
168,275,882 | C[C@H](CCC(=O)NCCOc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
62,389,181 | CC1(c2ccccn2)CC1C(=O)O |
125,143,341 | O=C(c1cn[nH]c1-c1ccccc1F)N1CCC(F)(F)[C@H](CO)C1 |
98,768,143 | C[C@H]1CN([C@H](CNC2CCOCC2)c2cccs2)CCO1 |
23,519,230 | COc1ccc(Cl)cc1N(CC(=O)NCCSc1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 |
22,641,726 | O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cccc2ccccc12 |
22,097,533 | CCn1ncc2c(NCc3ccc(OC)cc3)c3ccccc3nc21 |
53,775,231 | CC(NCCC(O)Oc1ccccc1C1CCCC1)C(C)(C)C |
9,814,915 | COC1=CC2N=C(C)CC2C=C1 |
131,987,281 | COC(=O)c1cc(Br)ccc1OC/C=C/c1ccccc1 |
170,585,333 | [B]c1ccc(C(O)(C#CSc2ccccc2)c2ccc(Br)cc2)cc1 |
2,782,896 | O=C(CCl)Nc1cc(F)c(F)cc1F |
49,960,952 | Cc1ccccc1C(O)c1ccc(Br)cc1 |
155,413,185 | CCOC(=O)COC1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1 |
166,711,571 | O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccncc1)c64)C(O)N(c1ccncc1)C5=O |
88,634,035 | Cc1ccsc1C(C(O)c1ccccc1)N(C)C=O |
66,884,004 | NC1=CN(N)SC(c2cc(Cl)ccc2Cl)=C1 |
163,567,627 | CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.CCc1nc2ncc(Cl)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2cc(F)ccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2cc(F)ccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)c(F)c2)n1.Cc1nc2cc(F)ccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.... |
124,591,910 | NC[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F |
92,262,643 | CO[C@H]1[C@H](Br)[C@](C)(OC)c2ccccc2N1C#N |
46,904,736 | CCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 |
170,684,289 | Cc1ccc2c3cnccc3n3c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc5cc[n+](C)c(c1c23)c54 |
144,692,869 | CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1ccc(/N=c2/c(=C3\Sc4cc(F)ccc4N3C)s/c(=C\c3cccc[n+]3CC)n2CC)c[n+]1CC |
53,086,961 | Cc1ccc2c(c1)c(=O)c(-c1nc(-c3ccccc3C)no1)cn2C |
142,716,680 | CCCCCCN1c2ccc(C=O)cc2Sc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21 |
149,439,952 | Cc1cc(CCC(=O)C(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)on1 |
46,065,028 | O=C(NCc1ccccc1)C1CC(c2ccccc2)CN(C(=O)c2ccccc2F)C1 |
129,339,286 | Cn1c([C@@H]2CCCN2CC(=O)N2CCCCCC2)nc2c1CCCC2 |
8,260,772 | CCN1C(=O)C(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O |
25,219,689 | CCCCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1 |
95,302,724 | O=S(=O)(CCN[C@@H]1CCc2ncnn2C1)c1ccc(Cl)cc1 |
143,708,586 | [H]/N=C(/CC(NC(=O)c1ccc(-c2ccc(CN)cc2Cl)s1)C1=CCCC=C1O)c1cccnc1 |
71,179,461 | CNCC1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)CC1 |
62,655,749 | CC(C(=O)NC1CCCC1)N1CCC(C=O)CC1 |
169,607,539 | CCc1ccc(N)c2c1=NCN=2 |
100,673,898 | CCC[C@H](NC(=O)N1CCC(O)(C(F)(F)F)CC1)c1ccccc1 |
492,888 | CC(=O)Nc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2)cc1 |
157,620,524 | CC1(C)c2c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccc7ccccc7c6c5)c5ccccc45)cc3)cccc2-c2c1c1ccccc1c1ccccc21.CC1(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cccc6c5ccc5cc7ccccc7cc56)c5ccccc45)cc3)cccc2-c2c1c1ccccc1c1ccccc21 |
162,346,545 | Cc1nc(C)c2c(-c3ccc(F)cc3)c(NC(=O)c3cccnc3)c(N)cc2n1 |
140,258,514 | CCOC(=O)C(F)C(=O)c1cc(F)ccc1F |
6,932,668 | CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 |
20,441,315 | CC(C)(C)OC(=O)NC1CN(P(=O)(O)O)C1=O |
51,924,565 | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN([C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)CC1 |
53,719,850 | C=CO[Si](C)c1ccccc1 |
144,621,267 | C/C=C(\C)Cl.C=CN.Clc1ccc(NSc2ccc(N3CCOCS3)cc2)cc1-c1nccc2ccccc12 |
44,266,780 | COc1ccc(C(CN(CCO)CCO)c2ccccc2)cc1OC |
110,164,821 | CN(C(=O)c1cc(-c2ccc(F)cc2)n[nH]1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O |
146,340,604 | CC(=O)N1c2ccc(C3=C(NC4CC4)CC=CC=C3)cc2N(C(=O)Oc2ccc(Cl)cc2C)CC1C |
16,729,696 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1nnc(-c2ccccc2)o1 |
131,810,062 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
140,613,208 | O=C(OCc1ccccc1Cl)C1CC(=O)N(O)C1=O |
92,257,700 | COc1ccc(N2C(=O)CS[C@H]2c2ccc(Br)cc2)cc1Cl |
137,519,305 | O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(-c6ccsc6)cc5)CC4)ccc3C2=O)C(=O)N1 |
57,219,406 | COC1CC(NC(=O)c2ccc3ccccc3c2)CC2(c3cccc(OC(C)=O)c3)CCN(CC3CC3)CC12 |
28,924,643 | Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)c1 |
70,568,933 | Cc1ccc(Cc2[nH]c(=O)ncc2Cl)o1 |
92,181,451 | CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2OCc2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 |
22,412,803 | CCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCC)nc3)nn2)cc1 |
129,138,489 | N#Cc1ccc(C23Oc4cc(C#N)cnc4C2(O)C(CN)CC3c2ccccc2)cc1 |
96,524,535 | O=C(OC1CCN(c2ccc(Cl)nn2)CC1)[C@H]1C[C@@H]1[N+](=O)[O-] |
41,280,274 | CNc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1[N+](=O)[O-] |
69,035,812 | O=C1CCCc2cc(-c3cccc(C(F)(F)F)c3)ccc21 |
141,446,165 | CC#CC(=O)NC(C)COc1c(N)ncnc1-c1cc(F)ccc1C |
3,523,958 | CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 |
87,837,270 | N#Cc1ccc(N(Cc2ccc(O)c(C=O)c2)n2ccnc2)cc1 |
135,988,571 | CC12CCC(C(C(=O)F)=C1O)C2(C)C |
166,500,495 | NC(=O)c1nccc(C(F)(F)F)c1[C@@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1 |
70,737,115 | Cc1cc(C)c2[nH]c(C)c(CC(=O)NCCSc3nccn3C)c2c1 |
91,775,295 | O=C(CCc1ccccn1)N[C@@H]1COCC[C@H]1Oc1ccc(CO)cc1 |
99,969,300 | NC(=O)[C@H]1CC(=O)N(c2cccc(I)c2)C1 |
143,689,549 | [H]/N=C/c1cc(C(O)(c2cn(C)c3ccccc23)C(F)(F)F)ccc1NC(=O)OCC1CC1 |
34,708,477 | CC(C)(C)CCNC(=O)Cc1coc2cc3c(cc12)CCC3 |
23,365,758 | COc1ccc(C(SCc2ccc(Cl)cc2)C(=O)Nc2c(SC)cc(C)nc2SC)cc1 |
167,179,773 | Fc1ccc2cccc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4[C@@]45C[C@@H]6CC4[C@H](C5)N6)C3)c2c1Br |
2,260,249 | CC(=O)Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(NC(C)=O)cc4)cc3)cc2)cc1 |
168,844,265 | Cc1cc(C(F)(F)F)ncc1NC1CCN(C(=O)OC(C)(C)C)C1 |
143,715,844 | CCc1cc2c(c(C3=CC=C[C@@H](C)CC3=O)c(C(=O)NC[Sn]C3CC3)n2Cc2cc3ccccc3[nH]c2=O)c2occc12 |
137,236,671 | CCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2c2cc3c(cc2Cl)OCO3)C(=O)N1 |
118,904,790 | FC(F)(F)Oc1cc(N2CCC3(CC2)CO3)c(Cl)cc1Cl |
59,547,441 | C=Cc1ccc(-c2ccc(-c3ccc(-c4ccc(C)cc4)c(F)c3)c(F)c2F)cc1 |
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