CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,438,768 | CC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1 |
53,358,595 | Cc1c(C(=O)c2cccc3ccccc23)c2sccc2n1CCN1CCOCC1 |
100,460,042 | Cc1ccccc1Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1 |
169,863,109 | CN1CCC2(CC1)CN(C1CCN(c3ccc(Nc4nc(NC5CCC6(CC5)COC6)c(-c5ccccn5)nc4C(=O)NCN4CCN(c5ccc(Nc6nc(NC7CCC8(CC7)COC8)c(-c7ccccn7)nc6C(N)=O)cc5)CC4)cc3)CC1)C2 |
139,976,253 | COc1ccc(Nc2nc(NN)cc(NN)n2)cc1F |
164,026,043 | C=NN(NOC(=O)C1C2CC(C3OC23)C1C(=O)ONNOC12CCC(C1)C1CC3OC3C12)OC1CC2CC1C1C3OC3=CC21 |
88,073,913 | CCCNC(=O)S.[Sn] |
169,702,975 | CC#CC(O)(I)C(O)c1cccc(NC(=O)O)c1 |
11,493,595 | O=C1C(Cc2ccc(Cl)cc2Cl)CCN1N1CCCCC1 |
41,144,667 | CCOc1ccc(Nc2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)s2)cc1 |
126,432,694 | CCNC(=O)[C@@H](C)NC(=O)c1cccc(-c2cncc(C(=O)N(C)C)n2)c1 |
156,738,773 | CCC.NCC1(c2ccncc2)NC(=O)NC1=O |
160,381,997 | C1=CN=CC1.CC(C)(C)[Si](C)(C)O[C@H](C[C@@H](c1ccccc1I)n1ccnc1)C1CCCCC1.Cc1ccc(S(=O)(=O)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)c2ccccc2I)cc1 |
88,425,124 | CO/C=C(\C)c1ccccc1C=O |
60,053,792 | CC(C)(C)c1ccc(-c2ccccc2-c2ncn[nH]2)cc1 |
59,161,285 | COC(=O)N[C@@H]1CCc2c(c3cc(C#N)ccc3n2Cc2ccccn2)C1 |
50,963,614 | CCCc1nc(C)cc(NCc2nc(-c3ccncc3)n[nH]2)n1 |
51,130,190 | NS(=O)(=O)CCNC(=O)c1nnn(-c2ccc(F)cc2)c1C1CC1 |
38,036,788 | CCc1c(C(=O)Nc2ccc3[nH]c(C)cc3c2)cnn1-c1ccccn1 |
132,067,438 | CNC1CC2CC3CCCC(=C4CC43)C2C(NC)C1 |
140,086,567 | O=C(/C=C/c1ccc(O)c(O)c1)C1CC(O)(C(=O)O)CC(O)C1C(=O)c1ccccc1 |
164,535,294 | CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(NCc5c[nH]c6ncccc56)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12 |
156,456,067 | CC(=O)N1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)[C@@H](C)C1 |
11,616,303 | COc1ccc(C[C@@H](CC=O)NC(=O)OC(C)(C)C)cc1 |
128,982,877 | CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(CCN2CCCCC2)C1 |
153,883,046 | COc1cccc(C=O)c1Oc1ccc(C(=O)O)cc1[N+](=O)[O-] |
124,567,222 | O=C1CC[C@@H](N2C(=O)c3cccc(OCc4ccc(CN5CCOCC5)cc4)c3C2=O)C(=O)N1 |
28,775,078 | C[C@@H]1CN(C[C@@H](O)C(F)(F)F)C[C@H](C)O1 |
31,358,493 | CCOc1ccc(-n2ncc(C(=O)N[C@@H](c3ccccc3)c3nccn3C)c2C)nn1 |
125,076,989 | Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1Cl |
118,117,482 | O=C([O-])c1sc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccnc2)cc1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 |
163,897,711 | Cc1cnc(C[S+]([O-])c2nc3ccccc3[nH]2)c(C)c1C.O=C(F)F |
145,604,308 | c1cncc(-n2c3ccc(-c4cccc5ccccc45)cc3c3cc4c(cc32)-c2ccc3c5cc(-c6cccc7ccccc67)ccc5n(-c5cccnc5)c3c2CC4)c1 |
117,729,473 | C[C@@H]1CCC[C@H](C)N1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)N(OC=O)c4cc(C(C)(C)C)nn4-c4ccc(F)c(OCCN(C)C)c4)c4ccccc43)cn12 |
20,461,248 | COc1ccccc1CCC(=O)c1[nH]c(=O)[nH]c1C |
842,447 | Cc1cccc(C(=O)Nc2ccc3c(c2)nc(C)n3C)c1 |
95,970,825 | CCOC(=O)N1CCN(C(=O)Cc2ccc(C)cc2C)CC1 |
126,494,412 | C=CC(F)(C(F)(F)OC(F)(F)C(F)(F)CCC1CC2CCC1C2)S(=O)(=O)O |
169,740,234 | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCCN(C(=O)O)C3)c21 |
95,052,627 | CCOc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 |
23,245,530 | CCOC(=O)/C=C\CCCC(C)(C)C/C=C\C(O[Si](CC)(CC)CC)(C(F)(F)F)C(F)(F)F |
169,799,699 | COc1cccc2c1OC1=C(C(=O)c3ccccc3C1=O)N(c1ccc(C#N)cc1)C2 |
170,739,289 | CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCC(N4CCN(CC5CNC5)CC4)CC3)cc2C1=O |
157,295,942 | c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3ccc4c5ccccc5c5ccccc5c4c3)c3ccccc23)... |
97,417,513 | CO[C@@H](CNS(=O)(=O)Cc1cccc(C)c1)c1ccc(C)s1 |
155,415,924 | CN[C@@H](C)C(=O)N[C@@H](CCSN[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1N)C(N)=O |
98,059,012 | Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)c2ccc(Cl)cc2C)cc1 |
68,625,325 | COC(=O)C(=O)[C@]1(C(=O)O)CCCN1 |
47,022,229 | COc1ccc(Cl)cc1NCc1nc(-c2ccco2)no1 |
161,502,705 | CCCCCCc1cc(-c2sc(-c3sc(/C=C(/C#N)C(=O)O)c4c3OCCO4)cc2CCCCCC)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1.CCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)c3c2OCCO3)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1.CCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)c3c2OCCO3)sc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.CCC... |
165,378,583 | CC(CC1NCNC1C)C1CCCC(N2CC3C(CCCC3C(F)(F)F)C2=O)C1 |
163,570,600 | NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1.NC(=O)CN1CCNCC1 |
93,509,599 | CCc1cnc2c(n1)[C@H](C)O[C@@H]2C |
74,231,305 | Cc1ccc(CN(Cc2ccncc2)C(=O)c2nn(C)cc2Cl)s1 |
8,674,060 | COc1ccc(C)cc1NC(=O)CSc1nnc(Nc2cccc(F)c2)s1 |
158,842,175 | C.CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O |
59,435,826 | CCC1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)Cc3ccc(OCC(=O)NO)cc3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
137,137,950 | COc1ccc2[nH]c(=O)c(/C=N/NC(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(=O)c(C#N)c3C)cc2c1 |
13,771,911 | Cc1ccc(C2SC(=S)N(C)C(c3ccc(C)cc3)N2C)cc1 |
117,616,643 | N#Cc1ccc(Oc2ccc(-c3cccc(C(N)=O)n3)cc2)cc1Br |
97,048,948 | COC(OC)[C@@H](N)c1cccnc1 |
69,944,501 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCO2)C1c1cccc(C#N)c1 |
166,947,345 | CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCC(NCCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)CC1 |
21,874,216 | COCOC1CNCC(OCOC)C1N=[N+]=[N-] |
2,691,125 | CCOc1ccc(-n2c(SCC(=O)NC(N)=O)nc3sc4c(c3c2=O)CCC4)cc1 |
147,224,082 | Nc1nccn2c([C@@H]3CCC[C@@H](CC(=O)C4CCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12 |
161,318,299 | CCN1CCN(c2cccc(CCc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1.CCN1CCN(c2nc(C)cc(CCc3cc(Nc4ccnc5cc(Cl)ccc45)ccc3F)n2)CC1.CCN1CCN(c2nc(C)cc(CCc3cccc(Nc4ccnc5cc(Cl)ccc45)c3)n2)CC1.CN1CCN(c2cccc(CCc3cc(Nc4ccnc5cc(Cl)ccc45)ccc3F)n2)CC1.Cc1cc(CCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)nc(N2CCN(C)CC2)n1 |
124,824,236 | CC(C)(C)NC(=O)[C@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@]12Cc1ccccc1C(=O)N2 |
169,831,711 | COc1ccc(/C=N/c2ccc(OC(=O)/C=C/c3ccc(OC)c(NC(C)=O)c3)cc2C)cc1 |
156,385,760 | O=C(N[C@H](CO)c1cc(O)cc(F)c1)N1CCc2cc(Br)c(F)cc21 |
22,463,068 | CC(C)(C)[Sn+](C(C)(C)C)C(C)(C)C.CCCCCCCCCCCC(=O)[O-] |
167,069,878 | C=CC(=O)N1C[C@H](C)N(C2=NC3OC(C)c4cccc(N(C)CC=O)c4N3c3nc(-c4c(F)cccc4N(C)C)c(F)cc32)C[C@H]1C |
126,995,008 | CNC(=O)C=C1CCOCC1 |
140,996,307 | COc1ccccc1C(=O)c1ccc(Cc2ccc(CS(N)(=O)=O)cc2F)n1C |
22,283,776 | O=C(OF)/C(F)=C(\F)C(=O)OF |
68,917,694 | CN1C[C@@H]2CN(c3cncc(-c4cnc5[nH]ccc5c4)c3)C[C@H]21 |
118,416,903 | O=C(O)c1c(C(F)(F)F)nc(-c2cncc(Cl)c2)n1Cc1cc(Cl)ccc1Cl |
94,809,144 | C[C@@H](CC[C@@H]1CCCO1)NC(=O)c1ccccc1O |
156,028,511 | Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCC2CCN3c2ncc3cc(F)ccc3n2)c1 |
88,334,908 | CCCCCOS(=O)(=O)c1cnccc1[N+](=O)[O-] |
153,885,088 | CC(=O)NCCn1c(C)cc(C=CC(=O)O)c1C |
67,697,403 | C=CCOCC1COC(C)(c2ccc(CCOc3ncnc4c3CCCC4)cc2)O1 |
140,183,352 | CCn1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)C(F)(F)F)cc1=O |
9,858,485 | CCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1 |
1,047,712 | O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccccc1F |
140,739,693 | CNS(=O)(=O)CCC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O |
11,723,583 | O=C(Nc1ccccc1)Oc1cccc(COc2cnccn2)c1 |
168,165,572 | CC(N)=O.Cc1ccc2cc1CNC(=O)C(c1cnn(C)c1)NC(=O)CCC(=O)N1CCCC(CCO2)C1 |
117,644,504 | Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3NC(=O)O)c(F)cc2C(N)=O)cc1Cl |
42,166,657 | COc1ccc(/C=C/C(=O)N2CCC[C@H](c3nc(SCc4cccnc4)ncc3C)C2)cc1OC |
18,435,953 | Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2F)ccc2cc(CN3CCCCC3)cnc12 |
132,030,901 | C=CC(=O)OCc1cccc(COC(C)=O)c1 |
69,754,432 | CC(C)(C)c1csc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)n1 |
162,436,980 | COc1cc(F)c(-c2c(N[C@@H](O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nc(Cl)ccc3C(F)(F)F)n2C)c(F)c1 |
59,369,077 | CCOC(=O)CCc1ccc(COc2cccc3c2N(C(=O)COC)CCC3)cc1F |
90,351,209 | COc1c(Br)cccc1NC(=O)c1ccc(C(C)(C)C)cc1 |
121,421,564 | Cc1ccc(N(c2ccc(/C=C/c3ccccc3)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)cc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)c2)cc1 |
163,560,657 | CCCOCCC(=O)NC1CCN(C)CC1 |
88,572,604 | COc1ccccc1CNC(=O)C=O |
13,273,362 | O=C(NC(=O)c1ccc(NCC2CCCCC2)cc1)c1ccccc1 |
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