CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
146,672,936 | Nc1ncnc2c1ncn2CCCCNS(=O)(=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 |
159,381,539 | CCn1c(O)c(-c2[nH]c3ccccc3c2N=O)c2ccccc21.CCn1c(O)c(-c2[nH]c3ccccc3c2N=O)c2cccnc21 |
240,656 | CCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OCC |
161,642,891 | Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(O/C=C/OC=O)cc2)c(O)c1 |
29,084,424 | C[C@@H]1CCC[C@H](C)N1Cc1nc(C[C@@H]2CCCO2)no1 |
154,941,006 | Fc1ccc(C2CC2Nc2ncc(-c3nnc(C(F)F)o3)cn2)cc1 |
125,128,801 | COCCNC(=O)c1nnn2c1CO[C@H](c1ccccc1)C2 |
45,349,740 | COc1cc(C(=O)N2CCc3cc(C(=O)O)ccc32)cc2c1OCCO2 |
160,017,891 | C.C.COC(=O)c1ccnc(Cc2cc(S(C)(=O)=O)c3ncc(C)cc3c2)c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.Cc1cnc2c(S(C)(=O)=O)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.NCc1ccc2c(N)nccc2c1 |
156,066,378 | CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cn(-c4cccc(CN5CCC(C#N)C5)c4C(F)(F)F)cn3)n2)CC1 |
170,448,965 | C[C@H](Oc1cc(-c2cc(CO)n(C3CC3)n2)c(F)cc1C(O)Nc1c(F)cccc1Cl)C(F)(F)F |
90,275,972 | C=P(C)(C)CCC1O[C@@H](n2cnc3c(N)ccnc32)[C@H](F)[C@@H]1O |
44,375,301 | O=C(O)C1CCCC1C(=O)NCCS |
155,642,945 | CCCCCCCCC(/C=C1\c2cc3c(cc2-c2sc(C=O)cc21)/C(=C\C(CCCCCC)CCCCCCCC)c1cc(C=O)sc1-3)CCCCCC |
87,086,979 | CCC(C)(CCCC(C)C)NC(C)(CC)CCCC(C)C |
44,547,864 | CSCCNc1nccc(N2CCNCC2)n1 |
158,630,846 | C=C1CNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2CSSCC/C=C/C(CC(=O)C[C@H](C(C)C)C(=O)N2)O1.C=C1CNC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CSSCC/C=C/C(CC(=O)C[C@H](C(C)C)C(=O)N2)O1.C=C1CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]2CSSCC/C=C/C(CC(=O)C[C@H](C(C)C)C(=O)N2)O1 |
5,810,695 | O=C(N/N=C\c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12)c1cccc(Cl)c1 |
90,020,037 | C[C@H]1[C@H](CN)C1(Cl)Cl |
26,008,470 | Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)o1 |
70,742,157 | Cc1cnccc1N1CCCN(Cc2ccc(N(C)C)nc2)CC1 |
125,469,690 | CN1CC(c2ccc(B(O)O)cc2)C1 |
145,872 | C1CC[Hg]CC1 |
126,306,330 | O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 |
12,263,918 | CN(C)c1nc(=O)c2ccccc2n1Cc1ccc(F)cc1 |
20,503,381 | COc1ccc2c(c1)N(C)C(CN)CN=C2c1ccccc1Cl |
156,762,981 | CCC(C)c1ccccc1O[Si](O)(O)O |
129,122,114 | CC(C)(C)NCCOCCOCCOCCn1cc(C(C)(C)C)nn1 |
145,138,608 | Fc1cccc2c1C(C1CCN1)OCC2.S |
70,143,192 | COC(=O)c1cc(C#N)c(SC)s1.COC(=O)c1cc(C(=O)O)c(SC)s1 |
59,457,828 | CCOC(=O)c1cn2c(I)c(-c3ccc(F)cc3F)nc2o1 |
1,300,661 | CC/N=C1/S[C@H](CC(=O)Nc2cccc3ccccc23)C(=O)N1CC |
152,760,343 | [H]/N=C(\O)C(=O)CC(C)C |
141,073,726 | CCCN(C)C(=O)c1ccccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 |
68,989,341 | CCc1ccc(Cc2ccc(N)cc2O[C@H]2O[C@](C)(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1 |
42,138,751 | O=C(NCCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cc2ccccc2oc1=O |
124,628,333 | O=C(CSCC(=O)N1CCC[C@H](C(F)(F)F)C1)c1ccccc1 |
145,107,058 | CC(C)CCC[C@@H](C)C1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[H][H].[H][H].[H][H] |
68,944,027 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(OC(=O)c3ccccc3)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1 |
87,253,487 | CC(O)N(c1ncnc(N(Nc2ccc(S(=O)(=O)O)cc2)c2ccc(C=Cc3ccc(N(Nc4ccc(S(=O)(=O)O)cc4)c4ncnc(N(C(C)O)C(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1)C(C)O |
46,001,916 | O=C(CN(CC1CC1)C(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1 |
154,237,016 | CC=CCc1c(C)c(C)cc(O)c1O |
129,194,439 | CC1(N(c2ccccc2)c2ccc3c(c2)sc2ccc(Nc4ccc(-c5ccccc5)cc4)cc23)C=c2c(sc3ccccc23)=CC1 |
92,865,800 | Cc1ccc(N2C(=O)N(Cc3cc(=O)n4ccc(C)cc4n3)C(=O)[C@@H]2C)cc1 |
89,193,508 | C=CCC1C[C@H]2CCOCC[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](O1)O2 |
134,199,744 | [H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)O)cc1C)C(N)=O |
169,837,576 | C/N=C/C(C(N)=O)=C1/c2ccccc2Oc2c1ccc1ccccc21 |
100,007,533 | CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)CO |
141,034,086 | CC(CO)c1nc2cncn(Cc3cccc(OCOC4CCCC4)c3)c-2n1 |
118,901,718 | CC(C)(C)CC1[C@@H]2CCC[C@]12O |
55,269,718 | CCSc1cc(C)c(C)cc1C |
59,805,410 | C=Cc1cccc(C)c1N(c1ccc(C)cc1)c1ccc(C=Cc2ccccc2C=Cc2ccc(N(c3ccc(C)cc3)c3c(C)cccc3CC)cc2)cc1 |
158,499,290 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(C)=O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(C)=O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCOCC(C)=O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC(C)=O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSOCC(C)=O.CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC(C)=O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(C)=O |
30,395,521 | CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(F)c(Cl)c1 |
22,143,047 | O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ccc4n[nH]nc4c3)c(-c3ccc(Cl)cc3Cl)n2)nc1 |
146,453,606 | CC(C)(S)C(N)C(=O)O.NC(C(=O)O)c1ccccc1 |
68,415,634 | C=C(C(=O)OC)C(O)c1cncc(CCCl)c1 |
28,717,981 | CCOc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1 |
134,575,728 | COC1CN2CN(C)C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)c(Cl)c4)c1n32 |
73,001,669 | CCCCC1=C(c2ccc(-c3ccccc3)c(F)c2)C(=NO)CC1 |
56,926,722 | O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccn[nH]1 |
169,066,772 | CN1CCC[C@@H]([C@@H](O)c2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCC3)C1 |
156,123,701 | Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@@H]4CN(C(=O)OCC(Cl)(Cl)Cl)C[C@H]4C(=O)NCc4ccc(Cl)cc4)ccc2C)C3)cn1 |
56,716,992 | Cc1ccc(C#N)c(N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)n1 |
68,762,806 | Cc1nc2c(F)cccc2n1Cc1ccc(C(=O)N(C)C2CCN(C(C)C)C2)cc1 |
18,947,614 | CC(C)CC(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12 |
139,395,353 | CSNC(CCC(C)=O)(CCC(N)=O)CCC(=O)NC(C)(C)CC(C)C |
69,374,390 | NC(=O)C(=Cc1c[nH]c2nccc(Nc3ccccc3)c12)c1ccccc1 |
87,476,939 | NC(=O)[Se].O=C([Se])N(C1CCCCC1)C1CCCCC1 |
9,523,803 | COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1 |
124,518,520 | CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCC(=O)O |
126,366,988 | C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C |
144,832,887 | CSNc1cc(-c2cn(C)c(=O)c3c2CCCC3)c(OCC2CC2)cc1F |
89,485,954 | CC(C)(C)[Si]1O[Si]O[Si]O[Si]O[Si]O[Si]O[Si]O[Si]O[Si]O[Si]O1 |
118,986,635 | FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2c(-c3ccccc3)c(COc3ccccc3)nn12 |
140,143,805 | CN(C)c1ccc(-c2nnc(-c3ccccc3I)o2)cc1 |
57,835,080 | COc1cccnc1N1CCN(c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 |
1,050,803 | CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc3ccccc23)NC(=S)N1 |
54,566,125 | CC1(C)CC(C)(C)C1(C)C |
141,539,661 | CCN(c1ccccc1)C(C)CCNCC(O)c1ccc(O)c(C(N)=O)c1 |
53,827,989 | CCSN(SCC)c1nc(N)nc(Cl)n1 |
139,456,170 | CNC(C)N1CC(CC#N)(N2CCC(C)CC2)C1 |
92,509,462 | C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)NCC1CCCCC1 |
137,075,800 | COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Cl)cc2)n2nnnc2N1 |
124,820,256 | Cn1ccc(C(=O)N2CC3(C[C@H](OCc4ccccn4)CCO3)C2)n1 |
140,128,644 | CCCCCc1c[nH]cc1CC(C)C |
86,599,597 | CC(C)(S)C(=O)O.CC(C)(S)C(=O)O.CC(C)(S)C(=O)O.CCC(CO)(CO)CO |
10,594,499 | COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NNC(=S)C2 |
126,111,766 | CN(C)c1ccc(/C=C/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 |
71,620,535 | CC(=O)Nc1ccc(C(C)(C)CC(=O)O)cc1 |
88,563,665 | C=CC(=O)NCCOC(=O)/C=C/C(=O)OC |
145,327,656 | CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cccc3n4-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc21 |
157,162,441 | CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.CC(C)(C)OC(=O)N1CCN(c2ccc(C(N)=O)cc2Cl)[C@H](c2ccc(Cl)cc2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N#Cc1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1.NC(=O)c1ccc(N2CCNC[C@H]2c2ccc(Cl)cc2)c(Cl)c1 |
58,029,881 | Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(-n4ccnc4)n3)cc2nc1N1CC[C@H](N)C1 |
100,334,120 | Cc1ccc(OC[C@@H](C)NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 |
122,581,955 | c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3sc5ccc(cc5c3c2)c2ccc3sc5ccc(cc5c3c2)c2cccc4c2)cc1 |
53,888,939 | CC1(C)CC(N(CO)C(N)=O)CC(C)(C)N1 |
59,832,899 | CCC1CC(C)C(=O)N(CCO)C1=O |
169,968,761 | COC(=O)[C@H](CC1CC2(CC2)NC1=O)NC(=O)[C@@H](C)CC1CC1 |
158,190,385 | O=P1(c2ccccc2)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.O=P1(c2ccccc2)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1.O=P1(c2ccccc2)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 |
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