CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
136,919,454 | COc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3nc(NC(=O)CCCC(=O)O)nc3N2)cc1 |
11,572,159 | O=C(c1ccc(F)cc1)C(O)c1ccccc1 |
100,258,236 | COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 |
166,067,855 | CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(c3ccccc3)N2[C@H]1C(=O)O |
166,452,954 | NC(=O)c1ncc(N2CCCC(N3CCN(C4CCCC4)C3=O)C2)nc1Nc1ccc(C2CCNCC2)cc1F |
87,085,895 | COC(=O)/C=C/C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1 |
156,532,834 | CCOc1nc(Br)cn2cc(C(=O)O)nc12 |
25,824,456 | Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 |
40,925,819 | COc1ccc(CNC(=O)[C@H]2CCCc3sc(NC(=O)c4ccccc4)nc32)cc1 |
50,880,044 | Cc1cc([N+](=O)[O-])cc(Cl)c1N1CCCCC1 |
141,047,277 | CC(C)(C)C1=Cc2c(cccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)C1 |
141,382,317 | O=C(OCc1ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c(F)c1)c1ccccn1 |
87,724,324 | CCO[C@@H](Cc1ccc(OCCNC2C3CN(Cc4cc(C(F)(F)F)ccc4F)C[C@@H]32)cc1)C(=O)O |
66,923,529 | COc1c(C)c2c(c(NC(=O)Nc3ccccc3)c1C/C=C(\C)CC(CCN1CCCC1)C(=O)O)C(=O)OC2 |
88,705,945 | CCCCCCCCCCCCCCCCCC(C)(C)I.S |
16,024,249 | CCN1CCN(CCCNC(=O)c2cnn(-c3ccccc3Cl)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 |
146,449,518 | COc1nc2ccccc2cc1-c1cnc(C2CCN(CC3COC3)CCN2CC=O)[nH]1 |
44,443,528 | O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)c2ccc3ccccc3c2)C1 |
142,450,396 | COc1ccc2c3c([nH]c2c1)CNCC31CCN(C(=O)OCc2ccccc2F)CC1 |
164,098,242 | C/C(=C\C=C/CI)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4nccc5ccccc45)c3)ccc21 |
67,951,101 | CC(C)(C)C(O)(COc1ccc(SC(F)(F)F)c(Cl)c1)c1cncnc1 |
145,733,409 | C[C@H](c1cccc2ccccc12)N(C[C@H]1CN(C(=O)c2ccc(/C(N)=N/O)cc2)C[C@@H]1c1ccccc1)C(=O)OC(C)(C)C |
155,416,789 | C=Cc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3-c3ccccc3)cc2)cc1C=C |
39,963,780 | CC(C)[C@](C)(C#N)NC(=O)Cc1cccc(F)c1 |
58,176,145 | C[CH]CC(=O)OC1(Cc2ccccc2)CCCCC1.[Y] |
134,600,862 | CC(C)Oc1c([C@@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(=O)O)nc1 |
46,892,769 | CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)nc34)o2)c1)c1ccccc1 |
145,205,289 | COc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)cc(B(O)O)n1 |
126,001,767 | CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)c1ccccc1O |
16,013,672 | COc1ccccc1N1CCN(c2cc(C)nc3nncn23)CC1 |
154,375,373 | CN(c1cccs1)C1(c2ccc(I)cc2)CCC1 |
5,282,699 | CCCCCCC(CCCCCC)CCC(=O)O |
53,669,045 | CCCCCCCCP(=O)(O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
141,086,111 | NC1CCCCN1Nc1ccccc1 |
57,315,105 | O=C(O)c1ccc2c(-c3cc(O)ccc3O)c(C(=O)O)ccc2c1 |
68,630,763 | O=C(NCC1CC1)Oc1cnc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)s1 |
163,909,992 | CCC(F)(F)c1cccnc1Oc1ccc(NC2=NC3C=CC=CC3N2)cn1 |
142,333,784 | C.C=C(/C=C\C(=C/C)NC(=C)C(=C)C1CC(c2cncc(CN3CCC(F)(F)C3)c2)=CC=C1C)CN(CCC)CCC.CC.CC |
87,156,222 | C[S+]([O-])C(F)(F)C(F)(F)C(F)(F)F |
91,497,296 | CC.CC.Cc1nnc2cc(C34CCC(CC3)C4)c(OCc3ncn[nH]3)nn12 |
71,653,034 | O=C1OC2(Oc3cc(F)ccc3C2=O)c2ccccc21 |
118,982,465 | CNC(=O)OCOC(=O)c1cccc(N2C(=O)C=CC2=O)c1 |
143,755,749 | C=CC[C@@H]1CCN([C@@H](C)c2ccc(-c3cncc(F)c3)cc2)C(=O)O1.Fc1ccccc1 |
7,449,793 | CCOc1ccc(N2C[C@H](C(=O)NCCc3c[nH]c4ccc(C)cc34)CC2=O)cc1 |
153,578,213 | CCC(C)C(=O)OC(C)(C)C.CCC(O)C(C)(C)CC.CCCC1CC(N2C(=O)C(CCC)(CCC)c3ccc([B]OC(C)(C)C(C)(C)S)cc32)C1 |
70,283,287 | c1ccc2c(c1)CN(CCCCN1CCC(=C3c4ccccc4CSc4sccc43)CC1)C2 |
156,065,364 | CC(NC(=O)c1cnc(C#N)c(-c2cc(F)cc(F)c2)c1N1CC[C@](C)(N)C1)c1ccccn1 |
90,229,155 | NC(=O)C(=O)N1CCC[C@H](O)C1 |
151,214,965 | Brc1ccc2c(c1)CCCc1ccccc1-2 |
71,456,275 | CCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)CCP(=O)(O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC1=O |
2,404,217 | O=C(c1ccc(F)cc1)c1c(-c2ccc(F)cc2)c2c3n(c(COc4cccc(F)c4)nn13)CCCC2 |
12,501,056 | CC[Si](CC)(CC)CC(=O)O |
58,893,222 | COc1c(F)ccc2c1C(C)(C)C[C@@](O)(C(F)(F)F)[C@@H]2NC(=O)c1ccc2nccnc2c1 |
136,123,184 | CC(C)NC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(S(=O)(=O)N2CCCC2)cc1 |
146,346,617 | Cc1cc(NC(=O)c2c(F)c(S(=O)(=O)NC3C(=O)N(Cc4ccccc4)CC3CO)cn2C)ccc1F |
131,811,979 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC |
154,653,368 | O=S(O)Nc1ccc(NS(=O)(=O)c2cccc3ccccc23)c2ccccc12 |
40,552,981 | CCOc1ccc(/C=N\NC(=O)[C@H](C)Nc2ccc(F)cc2)cc1O |
1,524,668 | CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 |
143,381,375 | C/C=C\CCCC(=O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1.CCCCCCCC(=O)CCC1CCCC1 |
155,794,991 | CNC(=O)CNCc1cnc2c(Nc3cccc(-c4cccc(Nc5nccc6cc(CNCC(=O)N(C)CCO)cnc56)c4C)c3C)nccc2c1 |
40,642,197 | CC(C)[C@H](NC(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 |
53,894,701 | CON=C(C(=O)OC)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)no1 |
129,475,657 | CN1CCO[C@@H](CN(Cc2cnc3cnccn23)CC2CC2)C1 |
148,655,359 | NCCC(=O)NC1CCC(CC(=O)c2cccc(F)n2)CC1 |
17,418,008 | COc1ccc(CCNC(=O)CSCC(=O)N2CCc3ccccc32)cc1 |
121,588,510 | CN(CCc1ccc(Cl)cc1)S(=O)(=O)NCC(F)(F)F |
156,662,266 | Cc1ccc(C(=O)NCCN2CCCC2)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO[Si](C)(C)C(C)(C)C)CN3)n1 |
18,615,029 | CCCCCCOc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C |
82,416,432 | CC(C)c1cnc(C(=O)O)o1 |
168,258,328 | O=C1CCC(O)(c2cncs2)CC1.[H][H] |
21,234,802 | O=C(NN=C/C=N/NC(=O)c1ccncc1)c1ccncc1 |
68,019,057 | Cc1cn2cccc(C(N)=O)c2n1 |
117,936,526 | COc1cc(C(=O)NCC(C)(O)c2cc3c(c(-c4c[nH]c5c(F)cccc45)n2)OCC3)ccc1OCCF |
154,259,302 | CCC(=O)OCn1c(=O)c(C)cn([C@H]2C[C@H](F)[C@@H](CO)O2)c1=O |
1,318,080 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1I |
100,479,674 | C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1 |
3,221,104 | CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1 |
164,041,463 | O=C1CC2(CO1)CC(C(=O)N1CC3(CC(c4cccc(C5CC5)c4)C3)C1)C2 |
139,819,641 | COc1cc(O)c2c(C(C)NC(=O)C(F)(F)F)c[nH]c2c1 |
59,199,033 | COc1ccc(-c2cccn3nc(Nc4ccc(C(=O)O)c(F)c4)nc23)cc1 |
25,140,015 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]2c3cc(Br)ccc3OC[C@@H]21 |
118,887,378 | COCC(C)(C)c1ccc2c(c1)NC(CCC1CC(N(C[C@H]3O[C@@H](NCN)[C@H](O)[C@@H]3O)C(C)C)C1)N2 |
22,463,512 | CC(=O)OC12CC3(O)CC(OC(C)=O)(C1)CC(OC(C)=O)(C3)C2 |
67,130,000 | CC1(C)Oc2ccc(Nc3nc(N4CCCC(N)CC4)c4occc4n3)cc2NC1=O |
165,069,794 | N#Cc1ccc2c(c1)C1=C(C2)c2ncccc2NC(=O)C1 |
129,375,295 | CN(C(=O)Nc1ccc(CCN2CCSCC2)cc1)[C@@H]1CCOC1 |
163,825,933 | C=C/C=C\c1c(-c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)sc8c%10ccc(-c%11ccc(-c%12csc%13c%12C=CCC%13)cc%11)cc%10sc98)cc7)cc6)cc5sc43)cc2)csc1C |
170,523,243 | CC(C)(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CC2C3CCC(C3)C2C1 |
124,796,877 | Cc1cc(CN2CC3(CC[C@H](CNC(=O)C4CCC4)CO3)C2)no1 |
14,132,879 | CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2I)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
1,755,687 | C#CCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O |
88,803,433 | C=CS(=O)(=O)CCCN(CCCS(=O)(=O)C=C)C(N)=O |
154,036,253 | CCc1cc(O)c(F)cc1-c1cc2c(cn1)cnn2NCc1ccccc1N(CC)S(C)(=O)=O |
53,937,056 | CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cccc3c2OCO3)cc1 |
11,836,159 | CC(C)(C)c1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccs2)n1 |
132,176,187 | CC(C)CC(NC(=O)OCC(O)CO)C(=O)NC(C)C |
164,000,480 | O=C(O)CCC1=C(CC(=O)O)c2nc1c(Br)c1[nH]c(c(Br)c3nc(c(Br)c4[nH]c(c2Br)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3CC(=O)O)c(CCC(=O)O)c1CC(=O)O |
167,585,482 | CC(C)c1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(Nc3cnn(C)c3)ncc2c1 |
68,934,792 | Cc1cccc(-c2cc(-c3cncc(-c4ccc([C@@H](C)NC(=O)OC(C)(C)C)cc4)c3)c3cc[nH]c3n2)n1 |
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