CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,212,333 | Cn1c(-c2cncc(CCS(N)(=O)=O)c2)cc2ccccc21 |
100,457,909 | Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCCC2)cc1 |
124,974,207 | CC(=O)Nc1ccc(OCCN2CCO[C@H](c3ccc(Nc4ncccc4C)cn3)C2)cc1 |
59,553,277 | O=C(Nc1ccc(OCCCN2CCNCC2)c2ccccc12)c1cc(F)cc(N2CCCCC2)c1 |
6,447,058 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)C(C)(C)Oc1ccc(Cl)cc1 |
67,854,969 | CC(C)(C)C(C#N)c1ccc(O)cc1 |
10,472,991 | CC(=O)N[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1F |
67,148,566 | COc1nnc(-c2ccncc2)cc1-c1c(C)c2ccccc2n1C(=O)OC(C)(C)C |
69,005,583 | Cn1[nH]c(=O)c(Cl)c1C(c1ccccc1)N1CCN(c2ccc(C#N)cn2)CC1 |
168,228,553 | Nc1nc2sc(C(=O)NCCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2n(-c2ccc3c(c2)N(c2ccccc2)CCO3)c1=O |
155,577,256 | CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)=O)OC3)CC2=O)c(C)c1 |
75,373,691 | Cc1nc(C)c(CNCc2nnc3n2CCCC3C(F)(F)F)s1 |
163,622,606 | CCOC(=O)C[C@H](NC1CCN(CCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)c1cccc(-n2nc(C)cc2C)c1 |
129,417,652 | CS(=O)(=O)N1CCC(C(=O)NC[C@@](O)(c2ccsc2)c2cccs2)CC1 |
46,070,101 | Cc1cc(C)cc(CN2CCCN(c3cccc(NC(=O)c4ccc(F)cc4)c3)C2=O)c1 |
52,339,777 | Cc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C=C(c2ccccc2)N=3)cc1 |
139,676,803 | CCCCC[C@@H](C)OC(=O)c1cnc(-c2c(CC)cccc2-c2ccccc2)nc1 |
57,644,199 | NCCOC(=O)C1CC2C=CC1O2 |
69,856,097 | CC(=O)CC1NC(=O)N(C)C(C(=O)O)=C1Cl |
117,927,927 | CC(C)N1CCC(N(Cc2ccc(Nc3cccnc3)cc2)c2nccc(-c3ccc(C(F)(F)F)cc3)n2)CC1 |
68,172,091 | COc1c(Cl)ccc(-c2cc(N)c(Cl)c(C(=O)OCc3ccc(Cl)cc3)n2)c1F |
46,346,660 | Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(=O)c1C#N |
160,856,627 | CCc1cccc2c1oc1c(N(c3ccccc3)c3ccc4cc5c(cc4c3)C3(c4ccccc4-c4ccccc43)c3cc(N(c4ccccc4)c4cccc6c4oc4c(CC)cccc46)c4ccccc4c3-5)cccc12.Cc1cccc2c1oc1c(N(c3ccccc3)c3ccc4cc5c(cc4c3)C3(c4ccccc4-c4ccccc43)c3cc(N(c4ccccc4)c4cccc6c4oc4c(C)cccc46)c4ccccc4c3-5)cccc12 |
11,704,093 | O=c1c2sc3ccccc3c2n(Cc2ccc(Br)cc2)c(=O)n1O |
153,614,059 | C=Cc1c(C)c2/c(=C\C)c3cc(-c4ccc5c(c4)sc4cc(C)ccc45)ccc3c(=O)n2c1C=C.CC.CC |
122,529,491 | CC(=O)N1CCC(N2C(C)c3cc(-c4c[nH]c5cc(F)ccc45)ccc3S2(O)O)C1 |
929,853 | Cc1ccc(N2CN(Cc3cccnc3)CNC2=S)c(C)c1 |
58,766,137 | Cc1ccccc1CN1C=CN(CCN)C1 |
70,443,868 | O=C1c2ccccc2C(=O)N1CCCN1c2ccccc2N=C(c2ccccc2)c2ccccc21 |
90,282,817 | CC(C)C1CN(c2nc(C3CCC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)c1ccoc1 |
7,160,177 | COc1cccc([C@@H](O)c2cccc(C)c2)c1 |
71,368,141 | COC(=O)CC(C)(O)CCOP(=O)(O)O |
161,765,027 | C=C(C)C(=O)Cl.C=CC(=O)Cl.C=CC(=O)Cl.C=CC(=O)O.C=CNOc1ccc2c(c1)OC(=O)C1C3c4ccccc4OC(=O)C3C21.II |
16,069,911 | Nc1c(-c2nnc3n2N=C(c2ccc(F)cc2)CS3)cnn1-c1ccccc1 |
7,342,044 | CCOc1cc2c3c(c1)/C(=N/c1ccc(Cl)cc1)C(=O)N3C(C)(C)C=C2C |
98,310,746 | COc1ccc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCc4ccco4)N32)c1 |
89,673,395 | c1ccc(-n2c3ccc(-c4ccncc4)cc3c3cc4c(cc32)N(c2ncccn2)c2cccc3cccc-4c23)cc1 |
44,159,800 | CC[C@H](CO)NCCOc1cc(C)cc(C)c1C |
24,180,003 | CC(C)(C)c1ccc(-c2c3ccccc3cc3ccc(C(C)(C)C)cc23)cc1 |
168,390,917 | c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6ccccc6)c5)ccc43)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c3)c2)cc1.c1ccc2cc(-c3nc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc6ccccc6cc54)nc4ccccc34)ccc2c1 |
1,397,290 | Cc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 |
7,265,184 | CC(/C=C/C=C/c1ccccc1)=N\NC(=O)COc1ccc(C(C)C)cc1 |
71,056,171 | Cc1ccc(NC(=O)Nc2ccccc2Oc2cc(C)nn2-c2ccccc2Cl)cc1 |
145,492,801 | CC1CCC2C3CCc4cc(OCc5ccccc5)ccc4C3=CC[C@]12C |
163,560,473 | CN(Cc1ccccc1)Cc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1 |
57,203,744 | Cc1ccc(N)c(C(=O)Nc2c(S(=O)(=O)O)ccc3c(O)cccc23)c1 |
20,489,132 | CCCCC(CC)COc1ccc(-c2ncc3c(n2)CCC(CC)C3)cc1 |
117,694,222 | c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc4-3)c3ccccc3-c3c2ccc2c3oc3ccccc32)cc1 |
140,333,964 | C=Cc1n(CC)cc[n+]1Cc1ccccc1 |
161,565,670 | O=P(Cl)(Cl)Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4] |
166,703,348 | C=C1C(CN2CCC(O)C2)=CN=C2C=C(C)C=CN12 |
10,877,919 | COc1ccc2c(c1)C(CCN)=CC2 |
159,059,793 | CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2cncn2)cc1.CC(C)NCCCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCC2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCO)cc1 |
67,101,103 | CC(C)n1cc(-c2cc(F)cc(F)c2)c2ccc(NS(C)(=O)=O)cc21 |
49,931,998 | Cc1ccc(NCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1Cl |
6,008,611 | COc1ccccc1/C=C/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O |
167,690,393 | C=CC(=O)OCCCC(=O)OCC(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)CSc1cccc(-c2cccc3c2sc2ccccc23)c1.C=CC(=O)OCCN=C=O.OB(O)c1cccc2c1sc1ccccc12.OCC(CBr)(CBr)CBr.OCC(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)CSc1cccc(-c2cccc3c2sc2ccccc23)c1.OCC(CSc1cccc(Br)c1)(CSc1cccc(Br)c1)C... |
59,601,380 | CC(C)=C(C)C(=O)OCCOC(=O)c1ccc(OC(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1 |
39,116,352 | CCCCOc1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21 |
167,548,786 | C#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3c(N)nc(C)nc32)C[C@@H]1O |
87,724,331 | CCCCCCOOC1(OOCCCCCC)CCCCC1 |
160,148,761 | CCCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccc(OC#N)cc1)N=C=O.CCCCCCCCCCCCCCCCCCOC(=O)C(N)Cc1ccc(N)cc1 |
57,319,081 | Cc1ccc(N(C(N)=O)c2ccccc2O)cc1 |
68,031,212 | CC(C(=O)O)c1ccc(N2Cc3ccc(I)cc3C2=O)cc1 |
86,237,020 | O=C(OCCCl)N1CCSC1=O |
134,341,913 | CCc1cnn(C2(CC#N)CN(c3cccn4nc(NC5=CN(C)NC5)nc34)C2)c1 |
88,432,636 | CS(=O)(=O)Nc1ccc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3c[nH]c4ccccc34)C2)cc1 |
126,640,184 | CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5C/C(=N\OC)C6(CNC6)C5)CC4)cc3)CC2)nc1 |
142,350,446 | CCOC.CN(CC(=O)O)CC1CN(CC2=C(C=O)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1(F)F |
90,241,571 | C=CCCCC1(c2ccc(Oc3ccc(Cl)cc3)cc2C(F)(F)F)CO1 |
1,524,827 | COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)cc1OC |
70,836,294 | CC(C)(C)c1ccc(/C(=C\CCCC(N)=O)c2ccc(Br)c(=O)[nH]2)cc1 |
141,136,927 | COC(=O)N(C)Cc1ccc(C#Cc2ccc(F)cc2N)cc1 |
140,381,488 | CCCCOC(=O)c1cccc(C(C)CO)c1C(=O)OCCCC |
59,332,611 | CCOC(=O)c1cc(Br)cc2c(C3CCSCC3)cn(C(=O)OC(C)(C)C)c12 |
143,919,793 | O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3N3CCCS3)s2)nc2c(Br)cc(N3CCOCC3)cn12 |
2,186,121 | COC(=O)COc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC |
170,062,621 | CCN1CCC(n2cc(-c3c[nH]c4ncc(-c5cnc(C6(F)CCOCC6)c(C)c5)nc34)cn2)CC1 |
159,741,402 | O=C(O)C1(c2cccc3cccnc23)CCC(Cl)CC1 |
89,043,234 | CCCC(C)(C)OCCC(CC)(CC)C(C)(CC)OP(=O)(O)OC(C)(CC)CC |
23,541,927 | CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccccc3Cl)cc3c1N2CC3 |
89,162,161 | C=C(Nc1ccc(C(=O)NC)cc1)c1c(/C=C(\N)c2cncc(OC)c2)cc[nH]c1=O |
57,092,242 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cnccc2N(C=O)S(=O)(=O)c2ccccc2)cc1 |
50,955,191 | Cc1ccc(-n2c(Cc3c(C)n[nH]c3C)n[nH]c2=O)cc1C |
126,413,330 | C=CCOc1c(OCC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c1Cl |
170,127,854 | C[C@@H]1OCC2(CCN(c3ncc(Sc4cccc(N)c4Cl)n4cncc34)CC2)[C@@H]1N |
157,579,684 | c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccccc5c4)cc3c3cc(-c4cccc5oc6ccccc6c45)ccc32)cc1.c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)cc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc1.c1ccc(-n2c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5ccccc45)ccc32)cc1.c1ccc(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c... |
22,777,846 | Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1 |
67,889,100 | N#Cc1c(Cl)ccc2c1n(CCN1CCCC(O)C1)c(=O)c1c(-c3noc(C4CCCO4)n3)ncn12 |
90,425,570 | NS(=O)(=O)Cc1ccc(C2(NC(=O)C(F)(F)F)CC2)cc1 |
44,524,016 | CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2Cl)n1 |
1,392,084 | O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1C=NN1CCCCCC1 |
125,046,565 | CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 |
87,261,908 | CCCCO[Al](OCCCC)O[Si](C)(C)C |
117,728,187 | OCc1cn2ccnc(N3CCOCC3)c2n1 |
161,085,292 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C3=[N+]=CC(c5cccc(-c6ccc7c(c6)c6cc(-c8cccc(-c9cnc%10c%11cc(-c%12ccc%13c(c%12)C(C)(C)c%12ccccc%12-%13)ccc%11c%11ccc(-c%12ccc%13c(c%12)C(C)(C)c%12ccccc%12-%13)cc%11c%10n9)c8)ccc6n7-c6ccccc6)c5)=NC3c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4... |
20,029,126 | CC#CC12CC(O)C(/C=C/C(O)CCCCC)C1CC(SCCCC(=O)O)=N2 |
167,689,281 | Brc1nc[nH]c1C1CC1.C[Si](C)(C)CCOCn1cnc(Br)c1C1CC1 |
140,530,802 | CNCc1cc(-c2c3ccnc2OC(=O)/C(C#N)=C\C(=O)O3)n(S(=O)(=O)c2cccnc2)c1 |
56,591,733 | C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(F)c2cc1C(=O)NCCCS(C)(=O)=O |
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