CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,624,868 | O=C(Nc1ccncc1F)c1cnc2c(NC3CCC3)cc(NC3CCCCC3)nn12 |
5,860,073 | COC(=O)c1ccc2c(c1)N(C)C(=O)/C(=C/c1ccc(C(F)(F)F)cc1)S2 |
158,887,072 | CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3)ccn2)COc2ccc(C#CC3(O)CC(F)(F)C3)nc21 |
89,444,080 | Cc1cc(-c2ccc(F)c(F)c2)cc(CNc2c(F)ccc(OCC(=O)OC(C)C)c2F)c1C |
911,494 | CCN(CC)c1nc(NC#N)nc(Nc2ccc(Cl)cc2)n1 |
167,279,177 | CCCCCC(=O)ONc1ccn([C@@H]2O[C@H](CCOC(=O)[C@@H](C)CC)[C@H]3OC(=O)O[C@H]32)c(=O)n1 |
125,816,985 | Cc1ccc(COc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 |
142,088,797 | C=CC(=O)OC1CCC(C2COC3(CCC(C)C(O)C3)OC2)CC1O |
92,584,947 | CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3OC)cc2)CCN(C(=O)CC)C1 |
140,423,263 | CCCCCCCC[P+](=O)[O-].CCCCCCCC[P+](=O)[O-].CCCCCCCC[P+](=O)[O-].CCCCCCCC[P+](=O)[O-].[Mo+4] |
118,096,619 | CCOC(=O)c1ccc2c(c1)C=CCC(C)O2 |
70,058,196 | COc1ccc2ccc(C=NN)cc2c1OCCCO |
166,708,551 | CC(C)(CO)c1cccc(C2[C@H]3CNC[C@@H]23)c1 |
129,171,251 | CC1CC(C)(C)N(O)C2(C1)CC(C)(C)NC(C)(C)C2 |
168,790,452 | c1ccc(-c2ccccc2-c2c(-c3ccccc3)cccc2N(c2cccc(-c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1 |
97,607,026 | C[C@H]1CN(C(=O)Nc2cccnn2)CCN1CC(F)(F)F |
19,016,323 | CCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C |
89,346,852 | CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 |
68,792,195 | Cc1csc2ncnc(Nc3ccccc3OC3CCN(C(=O)C4CC4)C3)c12 |
87,896,142 | CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1CCCCCCCCCCCCCCC |
124,096,770 | c1ccc(-c2cccc(N(c3ccccc3)c3ccc4c(ccc5ccc6c7ccccc7sc6c54)c3)c2)cc1 |
164,884,216 | COc1cc(F)cc(CNC(=O)c2ncn3cc(B4OC(C)(C)C(C)(C)O4)ccc23)c1 |
15,531,476 | O=C1CC(COC(=O)c2ccccc2)C1 |
88,171,158 | COC1O[C@H](C)C[C@@]1(C)O |
57,541,280 | c1cnc2oc3c(c2c1)CNCC3 |
2,281,372 | C[C@@H](NC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 |
89,634,862 | Cc1ccc(OC2=NC(Br)=CN(I)C2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 |
164,985,635 | CCOC(=O)N(CP(=O)(Oc1ccccc1)Oc1ccccc1)CP(=O)(Oc1ccccc1)Oc1ccccc1.CCOC(=O)N(CP(=O)(c1ccccc1)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1.CCOC(=O)N(CP1(=O)CCCO1)CP1(=O)OCCO1.CCOC(=O)N(CP1(=O)Oc2ccccc2-c2ccccc21)CP1(=O)Oc2ccccc2-c2ccccc21.O=P1(CNc2ccccc2)Oc2ccccc2-c2ccccc21 |
99,623,175 | COC(=O)Nc1cccc(N[C@H](c2ccccc2)c2ncc[nH]2)c1 |
164,135,019 | C[IH]C(F)(F)c1ccc(S(=O)(=O)N2CCC(COc3cc(F)c(C(=O)NS(=O)(=O)C4CC4)cc3C3CC3)CC2)cc1 |
8,496,564 | CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(F)c(F)c2)cc1 |
70,420,031 | CN1CCC=C2CC=CC=C21 |
70,390,633 | COC(=O)[C@@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1Cc1ccc(OC)cc1OC |
59,339,281 | Cc1cccc(Nc2nn3c(Cc4ccc(O)c(F)c4)nnc3s2)c1 |
89,406,907 | CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCOC(OC)C(=O)NCCOC(=O)Nc1ccc(O)c(C(=O)O)c1 |
52,288,486 | Cc1ccc(-c2nc(CN3CCC[C@H]3c3ccsc3)co2)c(C)c1 |
1,574,375 | CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2)sc(C)c1C |
5,397,261 | C[C@H]1CN(Cc2c(O)ccc3c4c(c(=O)oc23)CCC4)C[C@H](C)O1 |
159,759,074 | CC/C(=C/C(CC)c1ccccc1)CO.CC/C(=C\C(CC)c1ccccc1)CO.CCOC(=O)C(=CC(CC)c1ccccc1)CC |
15,684,666 | C=CCNC(=O)Nc1ccc(CCc2nc3cc(OC)ccn3c2C)cc1O |
118,242,375 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6nc(-c7ccccc7)oc6c54)c3)n2)cc1 |
44,320,812 | Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4nccnn4)sc3c2)c(C)c1 |
169,061,196 | [C-]#[N+]C1(c2cc(N3CCOC[C@H]3C)nn3cncc23)CCCC1 |
166,502,471 | Clc1ncc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1oc1cc3ccccc3cc12 |
12,796,532 | O=C(O)c1ccsc1C(=O)c1cccc(C(F)(F)F)c1 |
29,885,871 | CC(=O)N1CCc2cc(NC(=O)COC(=O)c3ccc(Cl)c(N)c3)ccc21 |
15,857,738 | C#CCc1cc(COC(=O)C2C(/C=C/C(=O)OC)C2(C)C)c(C)o1 |
144,747,057 | COC(=O)C[C@@H]1COc2cc(OCc3cc(-c4c(C)cc5c(c4C)C(=O)C4(CC4)O5)ccc3F)ccc21 |
124,901,382 | CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
837,124 | COC(=O)C1=C(C)NC(=O)N(C(C)=O)[C@@H]1c1ccccc1Cl |
144,924,674 | C/C=C(\C=C(/N)C#N)C(/N)=C/C=C\Cc1ccc2c(c1)-c1cc(-c3ccccc3)ccc1C21c2ccccc2-c2ccccc21 |
141,720,887 | Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cc(C(=O)O)c4cnn(C(C)C)c4c2)C3=O)cc(C)c1Cl |
29,056,058 | COC(=O)C1=C(C)NC(=O)[C@@]12c1ccccc1-c1oc(N)nc12 |
87,903,785 | C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C |
220,243 | CC1(C)CS(=O)(=O)CC1=O |
88,421,315 | CNC1=C(N2Cc3ccccc3C2=O)c2c(ccc(C(F)(F)C(F)(F)F)c2C)OC1(C)C |
25,502,404 | Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 |
138,697,025 | CC(=O)S[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(F)(F)F |
44,568,491 | C=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H](OC(C)=O)CCC(=C)[C@@H]2CC[C@@](C)(O2)[C@H](O)C1 |
158,331,804 | CC.II.O=C1c2ccccc2CC1CC1CCN(Cc2ccccc2)CC1 |
97,219,033 | CC[C@H](NC(=O)NC1CCN(CC#N)CC1)c1ccncc1 |
95,593,405 | NC(=O)[C@H](NC(=O)c1ccc(Cn2cccn2)o1)c1ccccc1 |
22,038,029 | OCc1ccc(CCN2CCC(N3CCc4ccccc43)CC2)cn1 |
169,912,407 | CC1(C(CC(=O)Nc2ccc(C3CCOCC3)c(F)c2)C2CCC2)CC1 |
159,640,520 | C[n+]1c2n(c3cc4cccnn4c31)Cc1cccnc1-2.C[n+]1c2n(c3cc4cccnn4c31)Cc1cccnc1-2.c1ccc(-n2c3[n+](c4cc5cccnn5c42)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2c1cc1cccnn12.c1cnc2c(c1)C[n+]1c-2sc2c1cc1cccnn12 |
159,140,203 | COc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1ccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)nc1.Cc1ccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)nc1.Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)n1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.O=C(Nc1cc(F)cc(Oc2cncnc2)c1)c1cc(F)ccn1 |
36,289,051 | CC(=O)N1CCC(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CC1 |
90,218,059 | C[C@H](c1ncc(F)cn1)n1c(=O)n(COCC[Si](C)(C)C)c2cnc(Cl)nc21 |
97,382,528 | CCn1cc2c(n1)[C@H](COC)CN(Cc1nccs1)C2 |
134,139,180 | Cc1cc([N+](=O)[O-])c(NCCSCc2ccc(CN(C)C)o2)nn1 |
169,808,953 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4c(-c5cccnc5)cccc4-c4ccccc4-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccnc6)c5)n4)c3)n2)cc1 |
160,330,965 | COCCl.COCOc1ccc(I)cc1.Oc1ccc(I)cc1 |
69,479,945 | NC(=O)c1ccc(-n2c(C(=O)O)ccc2-c2n[nH]c3ccc(C(F)(F)F)cc23)c(F)c1 |
97,193,890 | CCCc1cc(N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)nc(C)n1 |
118,184,918 | CCOC(=O)CCc1ccc(O)cc1C(C)F |
57,824,071 | C=C(C)C(=O)OC(C)(C)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F |
17,528,088 | Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)c1[N+](=O)[O-] |
153,824,284 | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OCCCN(CC)CC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(N)=O |
71,748,211 | C[C@@H](Oc1cc(-c2cnn(C3CCNC4(CCCC4)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl |
156,260,671 | C=C/C(=C\c1nc(NC2CCN(S(C)(=O)=O)CC2)nn1C)c1cn[nH]c1 |
118,217,842 | Cc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3(C)CCC(C(=O)O)CC3)C2)ccc1F |
23,588,184 | CC(C)CN(C(=O)c1cccc(CN)c1)C(C)C |
118,245,118 | CC1N=NC2CN=C(c3ccccc3)c3cc(Cl)ccc3N12 |
3,969,361 | N#Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc2c1CCCC2 |
165,178,000 | CN1CCN(Cc2cc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)CC1 |
12,852,939 | Cc1ccc(CNc2cccc(S(=O)(=O)O)c2)c(C)c1 |
94,870,828 | Brc1ccccc1-c1nnc(CN2CCC[C@@H]2CC2CCCCC2)o1 |
17,127,918 | CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)CCC)sc2c1 |
21,499,455 | CS(=O)(=O)OCC(Cc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 |
14,013,179 | Cc1nc2ccccn2c(=O)c1CCN1CCC(Cc2nc3ccccc3n2Cc2cccs2)CC1 |
167,285,597 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4-c4ccccc4)c3-c3cccc4c3-c3ccccc3C4(C)C)cc21 |
53,994,400 | CC(=O)OCC(C)=CCc1c(C)c(OC(C)=O)c(C)c(C)c1OC(C)=O |
166,044,733 | CN(C1CCN(Cc2ccc3c(ccn3-c3cc(Cl)c(OCCCl)c(C#N)c3)c2)CC1)S(C)(=O)=O |
110,091,296 | Cc1noc(C)c1CC(=O)N1CCC(c2ccnc3ccnn23)CC1 |
155,633,114 | c1ccc(-c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)cc1 |
163,390,896 | COc1ccccc1-c1cc(C)ncc1C(=O)Nc1nnc(CC(CO)c2ccc(C)cn2)s1 |
153,443,378 | Cc1cc(C)c(-c2c(C)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(CC(C)C)ccn4)cc(C(C)(C)C)c3)c2-c2ccccc2)c(C)c1.[Pd+2] |
170,274,186 | c1ccc(-c2cccc(-c3cccc4c3oc3cccc(C5NC(c6ccc7cc(-c8ccccc8)ccc7c6)=NC(c6ccccc6)N5)c34)c2)cc1 |
9,934,570 | Cc1ccc(S(=O)(=O)C(CCN2C=C(c3cccc4ccsc34)CC2)c2ccccc2)cc1 |
129,040,712 | CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2cc(C#N)ccn2)n1C |
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