CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
99,714,130 | O=[N+]([O-])c1ccc(N[C@@H]2CCO[C@H](C3CC3)C2)nc1-c1ccccc1 |
69,156,711 | CCOC(=O)CN1[C@H](CNc2ccc(Cl)c(OC)c2)CC[C@@H]1c1ccc(OC)c(OC)c1 |
137,994,618 | CC(C)(NC(=O)CCc1ccsc1)c1nnc2n1CCCC2 |
143,335,475 | C.C.C.C.CC1(C)C=Cc2cccc3cccc(c23)C1 |
141,401,958 | O=C(O)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F |
147,456,882 | CCCC(=O)NCCCc1cncc(CN(C)CCC)c1 |
45,032,500 | COc1ccc(-c2nc(-c3cccc(OCC(=O)N4CCCCC4)c3)no2)cc1 |
153,784,675 | COc1ccc(Cn2cc(C)c(=O)[nH]2)cc1Cl |
145,201,952 | CON=CCCCCNC(C)=O |
41,809,370 | COc1cc(CCNC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)c([N+](=O)[O-])cc1OC |
170,214,316 | [H]/N=C(I)/C(=C\C=N\[H])C(C)C |
139,965,983 | CCC(NC)c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1OC(F)(F)F |
61,017,155 | N#Cc1ccc(NC(=O)NCCc2ccc(O)cc2)cc1 |
169,994,898 | CN(C)CC(=O)N1CC(c2cc(-c3cnc(OC4CCOCC4)c(C#N)c3)c3cc(-c4ccc(N5CCOCC5)cc4)[nH]c3n2)[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1 |
45,960,421 | CCc1ccc(C(=O)N2CCN(c3nc(CC(C)C)nc4sc5c(c34)CCCCC5)CC2)cc1 |
56,661,536 | Cc1ccc(S(=O)(=O)NC(=O)/C=C/c2ccc(Br)cc2)cc1 |
134,494,603 | C[C@]1(c2ccc(C(=O)N3CCC(c4nc5cc(Cl)ccc5s4)CC3)cc2)NC(=O)NC1=O |
160,842,614 | Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C(C)(C)C)cc1.O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ccccc6)C7)cc5)CC4)c3C2=O)C(=O)C1.O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(... |
731,455 | Cc1ccc(-c2csc3nc[nH]c(=O)c23)cc1 |
141,312,960 | Brc1cccc(Oc2cccc(Br)c2OP(c2ccccc2)c2ccccc2)c1OP(c1ccccc1)c1ccccc1 |
18,406,420 | C=C1C2CCC(C)(C2)C1(C)C |
7,566,750 | COC(=O)[C@@H]1SCCC1=O |
135,193,144 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)c3cccc4c3C(C)(C)c3ccccc3-4)cc21 |
18,960,438 | Cc1ccccc1N(C)C(=O)COc1nc2cc(F)ccc2s1 |
163,396,117 | COc1cc(F)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1COC[C@@H]1C(=O)NCC(C)(C)C |
147,303,316 | C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3c2C2=C(C3)CC(C(C)(C)O)CC2)c1C |
137,025,529 | O=c1cc(-c2ccc(Br)o2)nc[nH]1 |
22,041,272 | CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4SC)[nH]c3c2)ccn1 |
72,892,048 | CCCn1cc(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)c(C)n1 |
87,486,586 | C#Cc1c(I)ccc2c1C(c1ccc(N)cc1)(c1ccc(N)cc1)c1cc(I)ccc1-2 |
140,454,465 | NCCCCCC/N=C/CCCC(N)c1ccccc1 |
164,936,712 | CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2NC)C(C)(C)c2ccccc21 |
153,463,036 | c1ccc(-c2c3c4c5oc6ccccc6c5cc5c6ccccc6n(c3c(-c3ccccc3)c3c6c7oc8ccccc8c7cc7c8ccccc8n(c23)c76)c54)cc1 |
139,574,741 | c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c6c7c89)c5c43)n2)cc1 |
158,725,426 | COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(CO)c2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc(CO)c2)C1.COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccncc2)C... |
18,407,803 | CC(=O)c1ccccc1OCCO |
101,536,766 | CCN(CC)c1ccc2cc(/C=C/C(=O)c3ccccc3O)c(=O)oc2c1 |
58,025,646 | C=CCNC(=O)COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2ccccc2O)c1OC |
145,990,614 | C[C@@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
59,200,253 | CN[C@H](C)C(=O)Nc1ccc(C2CCCCC2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O |
163,484,270 | CC1=S(CCC2OCCO2)c2ccccc2C1(C)C |
7,542,729 | C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C[C@H](C)O1 |
53,288,612 | COc1cccc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c1 |
124,267,150 | O=C(O)C1=C[C@H]2C=NC(Cl)=CC2=N1 |
153,530,236 | CCOC(=O)N1CC/C(=C\C#Cc2cccc(NC)n2)C(C)(C)C1 |
142,410,808 | CCCOC(C)c1ccc(Oc2ccc(C(C)=O)c(C(F)(F)F)c2)cc1 |
44,452,288 | COc1ccc(CC2C3=C(CCCC3)CCN2c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1 |
119,104,921 | Cc1nnsc1C(=O)NCc1nc(-c2cnn(C)c2)no1 |
145,951,372 | CCCSc1nc(Nc2ccccc2)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1 |
139,495,841 | CO[C@H]1C[C@@H](C)[C@@H](O)O[C@@H]1CO |
57,150,144 | O=CC1c2ccc(C(=O)Nc3ccccc3)cc2CCC1CCN1CCC(c2ccccc2)CC1 |
19,015,370 | CCCCCCCCCCCCCCOc1ccc(C(=O)Cl)cc1C(C)(C)C |
142,899,637 | C=CC=O.COCNSCC(=O)c1ccc(B(O)O)cc1 |
118,402,065 | COCCC(=O)NNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 |
117,667,485 | C[C@@H](CO)NC(=O)N(C[C@@H]1CNC[C@@H]1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1 |
92,359,141 | CCc1ccc(-c2cn3c(n2)sc2cc(C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)ccc23)cc1 |
90,046,740 | CCCCCCOC(=O)OCl |
66,659,464 | COc1ncc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C |
160,021,118 | COc1cccc(C2(C#N)CCC2)c1.COc1cccc(CC#N)c1 |
66,961,884 | O=C(N[C@@H](CO)c1ccccc1)c1ncccc1OCC1CCCN1C(=O)C1CCC(C(F)(F)F)CC1 |
67,302,687 | CCC(C)(CC)O[Si].c1cc2ccc1cc2 |
169,563,390 | N[C@@H]1CCC2CC3C[C@@H](C1)C23 |
167,024,679 | CCC(CC)COC(O)C(C#N)c1nc2ccccc2nc1N1CCN(C)CC1 |
1,508,632 | O=C(NCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2o1 |
19,856,958 | C(=NCCN1CCOCC1)=NC1CCCCC1.N=C=N |
91,628,585 | CCOC(=O)c1ccccc1NC(=O)c1cc(N2CCCC2)ncn1 |
97,629,983 | CC[C@@H](O)Cc1ccc(C)c(Cl)c1 |
163,578,083 | C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccccc2)CC1 |
146,388,839 | Nc1nc2cc(-c3ccn[nH]3)ccc2c2c1nc(CN1CC(F)C1)n2C1CCC1 |
59,280,275 | CCCN([C@H](CO)CCC[C@H](CC)NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(CO)cc1 |
154,668,629 | CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)F)n3)cs2)c1 |
129,593,618 | Cc1nc(Nc2cc(C)[nH]n2)cc([C@@H]2CCCN2C(=O)/C=C/c2cnn(C)c2)n1 |
39,358,493 | [H]/N=C1C(=C\c2ccc(OCCSc3ccc(Cl)cc3)c(OC)c2)/C(=O)N=C2SC(C(C)C)=NN2/1 |
126,427,488 | Cc1cc(C)nc(-c2ccc(C(=O)N(C)[C@@H](C)Cc3ccccn3)cc2)n1 |
154,326,761 | CC(C)Nc1nc(Cl)nc(NCC#N)n1 |
54,165,355 | CC(O)C(NC(=O)c1ccc2[nH]c(N3CCC(Cc4ccccc4)CC3)cc2c1)N1CCN(C)CC1 |
139,322,488 | COC(=O)C[C@H]1C[C@@]2(CO2)[C@H](O)C(/C=C/C(C)=C/C[C@H]2CC[C@@H](NC(=O)/C=C\[C@H](C)OC(C)=O)[C@@H](C)O2)O1 |
97,247,176 | CS[C@@H]1CN(C(=O)[C@H](CC(C)C)N2CCCCC2=O)C[C@H]1N(C)C |
165,173,899 | [C-]#[N+]C[C@H]1CN(c2nc(OCCN(C)CC3(F)CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)C(=C)F |
5,076,808 | N#Cc1cc2ccccc2cn1 |
71,249,919 | CCC(C)(C)C(=O)OCCCC(=O)OC(C)(CC)C1CCCCC1 |
166,177,852 | COC(=O)N1CCCN(C2CCC(Nc3nc(Nc4cnn(C5CCOCC5)c4)nc4snc(C)c34)CC2)CC1 |
71,549,301 | COC(=O)c1ccc(CN(C2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 |
155,360,244 | c1ccc(N(c2ccc3cc4c(cc3c2)oc2ccc3oc5cc6cc(N(c7ccccc7)c7cccc8ccc9ccccc9c78)ccc6cc5c3c24)c2cccc3ccc4ccccc4c23)cc1 |
87,715,015 | C=CC/C(=C\C(=O)O)C(C)=O |
143,822,580 | CN1CC(=O)CC(CCCc2ccc(OC(F)(F)F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 |
124,850,982 | CC(C)[C@H](CO)NC(=O)c1[nH]nc2c1COc1ccccc1-2 |
154,000,330 | [H]/N=C(/c1ccnc2nc(NCC(=O)N(C)C)[nH]c12)N(O)c1ccc(F)c(Cl)c1 |
144,373,778 | C=C(C#N)C1CC1.C=C1CC(c2cc(C(C)(F)F)cc(C(F)(F)F)c2)C(C)N1Cc1nc(N2CCC2)ccc1-c1ccccc1CC |
128,328 | CC1CN(CN2COC(C)C2)CO1 |
67,236,183 | CCC(C)c1c(O)cccc1C#N |
145,394,705 | CC.CC1(CC#N)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1 |
144,981,598 | COC[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CCC(=O)C3(C)CC[C@@H]12 |
2,718,321 | CCOC(=O)C(=CNc1nnc(-c2ccccc2)s1)C(=O)OCC |
75,368,418 | COc1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C[C@H]3C2)cc1 |
168,861,950 | CCOC(=O)c1ccc(C=O)cc1OCCOC(=O)c1ccc(C=O)cc1 |
147,617,028 | c1ccc(-c2cccc(N(c3ccccc3)c3ccc4cc5c(cc4c3)oc3cc4cc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)ccc4cc35)c2)cc1 |
135,342,551 | Cc1c(N)cncc1-c1cc2cc(NC(=O)[C@@H]3[C@H](C)[C@H]3CC#N)ncc2c(N)c1F |
70,183,551 | CC1(C)CCC(C)(C)c2cc(C3(c4cccc(C(=O)C=CN5CCOCC5)c4)CC3)ccc21 |
158,402,161 | CC(C)C(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.CC(C)CN1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.CC(C)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.CC(C)S(=O)(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.CCS(=O)(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1 |
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