CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
145,399,379 | CC(=O)N1CCC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc2c(F)c(F)cc(F)c2F)CC1 |
118,368,539 | COC(=O)c1ccccc1N(Cc1ccccc1)c1ccc(C(=O)O)cc1[N+](=O)[O-] |
95,782,079 | CCCCCNC(=O)NC[C@@](C)(O)CN1CCOCC1 |
18,471,542 | O=S(O)c1ccc(P(c2ccccc2)c2ccccc2)o1 |
58,668,383 | O=C(CN1CCCCN(CC2CC2)C1=O)Nc1ccc2c(c1)CC1(C2)NC(=O)NC1=O |
158,161,739 | CNc1ncc(-c2ccc3nnc(CC(=O)c4ccnc(N5CCN(C(C)C)CC5)c4)cc3c2)s1 |
10,575,012 | O=C(Cc1ccccc1)NCCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1 |
160,856,928 | C=CCCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C(C)(C)C)C2(C)C |
156,090,300 | c1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2cc3c4c5c(cccc25)-c2ccccc2-c2cccc(c24)n3-c2ccccc2)cc1 |
68,126,542 | COc1ccc(C=C2CC(N)=CC=C2C(=O)O)cc1 |
142,994,472 | COc1cc(Nc2ccccc2)ccc1/N=N/c1cc([N+](=O)[O-])ccc1O |
88,053,135 | CC(C)(N)CC(=O)N1CCC(CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 |
143,022,784 | O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCC[C@H](O)[C@H](O)CC1 |
71,050,017 | CC(C)(CCn1ccc2cc(C(=O)NCc3cc(=O)s[nH]3)cnc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1 |
18,633,538 | CCCCCCCCCC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(CCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1 |
25,271,276 | [O-][S+]1CCc2nc(N3CCC(c4ccc5ccccc5c4)CC3)nc(NC3CCOCC3)c21 |
20,955,627 | CCOc1ccccc1NC(=O)NCc1nc(-c2ccccc2)oc1C |
164,884,183 | COc1cc(F)cc(CNC(=O)c2ncn3cc(-c4cnn(COCC[Si](C)(C)C)c4F)ccc23)c1 |
42,462,115 | O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)NCC[C@H](c1ccccc1)c1ccco1 |
143,370,983 | C/N=C/C1N=C(C2CCNCC2)NN1.C=CCC |
149,770,156 | [H]/N=C(\N=C(N)N)N(CC(C)(C)c1ccccc1)P(=O)(OC)OC |
100,176,585 | CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C |
155,137,806 | C=Nc1cc(OC)c(OCOC)cc1/C(=N/C)N1CCN(C2(CNS(N)(=O)=O)CC2)CC1 |
3,821,718 | COc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3C(=O)O)n2-c2ccc(OC)cc2)cc1 |
1,828,855 | COc1ccc(N2CSC3=C(C#N)[C@H](c4c(OC)ccc5ccccc45)CC(=O)N3C2)c(OC)c1 |
53,018,704 | Cc1cccc(OCC(=O)N2CCc3c(c(-c4nc(C)no4)nn3C)C2)c1 |
95,973,322 | NC(=O)[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 |
163,571,885 | C/C=C/c1cc2c(-c3nc(I)c4c(n3)NC(=O)C4(C)C)nn(Cc3ncccc3F)c2nc1C |
30,851,452 | CCN1CCc2c(sc(NC(=O)c3ccn(C)n3)c2-c2nc3ccccc3s2)C1 |
20,740,835 | Cc1cc(C)cc(C(C)(C)N2CCC2=O)c1 |
134,386,368 | N#C/N=c1\c2cc(C#N)ccc2c2c1sc1c2sc2/c(=N/C#N)c3cc(C#N)ccc3c21 |
156,343,534 | C=C/C=C(\C=C/C)C(/C)=N/NC(C)=S |
86,715,584 | O=C(O)C(Cc1ccc(-n2cccn2)cc1)C(=O)O |
18,536,137 | O=C(CNCCO)Nc1cc(Cl)ccc1-c1ccccc1OCc1ccccc1 |
3,023,751 | C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
2,815,339 | CC1CCc2c(sc3nc(SCC(N)=O)nc(NCc4ccccc4)c23)C1 |
144,407,436 | C=C/C=C\C=C(/CC)CCN(CC)C(=O)C/C=C(C)/N=C(CCC(CC)CC(=O)O)/C(=N\C=C\C)c1ccc(Cl)cc1 |
26,619,108 | COc1ccccc1[C@H](C)NC(=O)COc1ccccc1Cl |
25,194,788 | CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2c(F)cccc2F)c2cccc(OC)c12 |
154,726,075 | CCOC(=O)c1c[nH]c2nc(C)c(Cl)cc2c1=O |
46,857,914 | Cc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)nnn1-c1ccc(Br)cc1 |
157,730,849 | NCCCCC(N)C(=O)CCCCCC(NC(=O)[C@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCCNC(=O)[C@H](N)CCCCN)CC(=O)C(N)CCCCN)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)[C@@H](CCCCNC(=O)C(N)CCCCN)CC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCCCCC(=O)[C@H](N)CCCCN)CC(=O)[C@@H](N)CCCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)[C@@H](CCCCCC(=O)C(CCCCNC(... |
146,255,590 | CC(C)[C@H](NC(=O)CCCCNC(=O)CI)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1 |
22,669,482 | CC(C)c1c[nH]c2ccc(Oc3c(Br)cc(SCC(=O)O)cc3Br)cc12 |
161,689,370 | C[C@@H]1COC[C@H](C)N1C1CN(Cc2ccc(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(F)c2)C1 |
89,751,285 | C#CC[C@@H](C)[C@H](OCCC(=O)O)[C@@H](C=C)O[Si](C)(C)C(C)(C)C |
7,698,939 | COc1ccc(NC(=O)CSCc2c(C)noc2C)cc1Cl |
57,005,950 | CC(C)C(O)S1(N(C)C)C=CC(c2ccccc2)=C1 |
69,307,267 | O=C1CCC2=C(N1)C(Cc1ccc(F)c(C(=O)O)c1)=NNC2 |
136,002,311 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21 |
143,579,089 | CCCc1ccccc1-c1ccccc1C.Cc1ccc(Br)cc1 |
71,975,177 | CC(C)Cn1nnnc1SCc1nc2cc([N+](=O)[O-])ccc2o1 |
95,806,062 | Cc1nc([C@H]2CCCN(Cc3ccccc3)C2)ncc1C(=O)NCc1ccc(F)cc1 |
87,107,769 | C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)NC(N)=O |
96,528,797 | CC(C)NC(=O)Nc1cccc(C(=O)O[C@@H](CCc2ccccc2)c2nccn2C)c1 |
143,544,359 | C=C(CC)C1CCc2c(ccc(C)c2C)C1 |
15,605,357 | CC(O)c1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 |
131,966,462 | CCCC(CCC)c1n[nH]c2c1CCNC2 |
45,809,829 | CC(C(=O)N1CCN(c2ncccn2)CC1)n1cncn1 |
21,532,356 | Cc1ccc(C(C)Cl)c(C(C)Cl)c1 |
144,192,110 | C=C/C(=C\N=C)C1=CC(C)C(CC)C=C1 |
70,602,530 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4C=C(O)CC[C@]4(C)[C@H]3CC[C@@]21C |
161,717,126 | CC.COC=C(C(=O)OC)c1ccccc1OC.[CH].[Y] |
92,343,455 | Cc1ccccc1CN(C(=O)CN1C(=O)C(=O)c2ccccc21)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 |
19,101,947 | O=C(CCCl)Nc1cccc(O)c1 |
53,470,046 | C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1 |
54,524,964 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
134,215,532 | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(=O)CCC/C=C\C[C@H]4[C@H](CC[C@H](O)CCc5ccccc5)[C@@H](O)C[C@H]4O)cc32)c1C |
69,642,488 | O=C1c2ccccc2C(=O)N1CC1CN(C2(F)C=CC=CC2)C(=O)O1 |
98,432,534 | CCOc1cccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(OC)cc2)c1 |
24,880,184 | COc1cc(C(=O)c2c(NCCN)oc3c(O)c(OC)ccc23)cc(OC)c1OC |
1,097,083 | CC(C)OC[C@H]1C[C@@H](CC(=O)NC(=S)Nc2ccc(Cl)cn2)C(=O)O1 |
156,419,921 | CCCCc1c2ccccc2c(-c2ccc3c(c2)oc2cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c23)c2ccccc12 |
162,015,635 | Cc1cc(F)cc(Oc2cccc(C3=Nc4cc(C)c(C)cc4CC(=O)C3)c2)c1.Cc1cc2c(cc1C)N=C(c1cccc(Cc3ccccc3)c1)CC(=O)C2.Cc1cc2c(cc1C)N=C(c1cccc(OCc3ccccc3)c1)CC(=O)C2.Cc1cc2c(cc1C)N=C(c1cccc(Oc3ccccc3)c1)CC(=O)C2.Cc1cccc(Oc2cccc(C3=Nc4cc(C)c(C)cc4CC(=O)C3)c2)c1.Cc1cccc(Oc2cccc(C3=Nc4cc(C)c(C)cc4CC(=O)C3)c2)c1 |
3,240,582 | COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1 |
154,118,927 | CO[Si](CCCNC(CN)CCC[Si](OC)(OC)OC)(OC)OC |
161,558,162 | CCC(C)(C)C(=O)Oc1ccc(O)c(F)c1.CCC(C)(C)C(=O)Oc1ccc(O)c(O)c1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)c1c(F)c(F)c(O)c(F)c1F.CCC(C)(C)c1c(O)cc(O)cc1O.CCC(C)(C)c1ccc(O)c(Br)c1.CCC(C)(C)c1ccc(O)c(O)c1.CCC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc2c(O)cccc2c1.CCC(C)(C)c1ccc2cc(O)ccc2c1.CCC(C)(C)c1cccc2c(O)cccc12 |
27,371,052 | Cc1ccc(N(C(=O)C(F)(F)F)[C@@H]2C=CS(=O)(=O)C2)cc1Cl |
163,238,822 | COc1ccc2c(c1)/C(=N\O)C(C)(C)c1c(N)ncnc1-2.C[C@H]1CC(=O)N(C)C1 |
153,896,071 | O=C(O)Nc1ccc(C(CO)CO)cc1 |
100,269,640 | CC[C@@H](C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 |
25,070,591 | Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CN2CCOC[C@H]2C(=O)O)cc1 |
145,063,150 | CCCCS(=O)(=O)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1 |
13,106,370 | Cn1c(=O)c2c(nc3n2CC(O)CN3Cc2ccccc2)n(C)c1=O |
135,127,891 | C=C/C=C\c1cc(Nc2nc(-c3cccnc3)nc3ccc(OC)cc23)ccc1C |
143,465,110 | CNC(C)c1cn2c(-c3cnn(C)c3)cnc2c(NC2=CCC(n3ccnc3)C=C2)n1 |
156,883,240 | C#CCCNCCCCN1CCC(C)CC1 |
68,650,814 | c1ccc2c(c1)CCC2Cc1nc(-c2ccncc2)nc2ccccc12 |
51,443,454 | O[C@H]1[C@@H](O)[C@@H](Oc2ccc(Br)cc2)O[C@@H](CI)[C@H]1O |
98,103,632 | CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 |
160,121,097 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(CC(=O)[C@@H](N)CCCCN)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O |
155,179,856 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)cnc3-c3cccc4oc5ccc6c7ccccc7n(-c7ccccc7)c6c5c34)n2)cc1 |
24,775,007 | OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1ccccc1)C(F)(F)F |
136,507,401 | COc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1/N=N/c1cc(OC)c(/N=N/c2c(SOOO)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)cc1OC |
153,797,622 | Nc1ccccc1N(Cc1ccccc1)C(=O)c1ccccc1 |
89,648,213 | CCOC(=O)CCCCCCCCCCC(=O)N1CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC1 |
88,141,421 | CCOCCOC(=O)[C@H](CCSC)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1 |
168,168,260 | O=C(Nc1c(I)ccnc1N1CCC(F)(F)C1)N1Cc2ccccc2C1 |
71,116,058 | CC(C)(C)OC(=O)N1CCC([C@H]2C[C@H]2COCc2cc(F)c(S(C)(=O)=O)c(F)c2)CC1 |
40,794,903 | Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c(C)n1C |
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