CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
154,117,318 | COc1cc(CN=C(N)N)cc(OC)c1C(=O)O |
70,233,888 | Cc1ccc(C(C)(C)C)cc1Nc1nc(NCCC2CCOCC2)nc2ncn(C)c12 |
143,387,511 | N#C/N=C(\N)c1ccc(P)c(Br)c1 |
17,050,448 | CC(C)OC(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 |
95,814,407 | Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)n1 |
58,579,108 | CCCN(CC)C(=O)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O |
47,064,562 | Cc1ccccc1OCCNC(=O)CCc1nnc(-c2ccsc2)o1 |
21,869,866 | CCCCCCCc1ccc(-c2ccc3c(F)c(-c4cc(F)cc(F)c4)ccc3c2)cc1 |
125,162,506 | Cc1ccc(CSc2ccccc2NC(=O)N2CCC[C@@H](C#N)C2)cc1 |
153,723,228 | CN1CCC(C#N)(NC(=O)C(CC(C)(C)C)c2cc(NS(C)(=O)=O)ccc2C(N)=O)CC1 |
101,913,192 | CCOC(=O)[C@@H](O)/C(=C\c1ccccc1)[N+](=O)[O-] |
157,584,189 | [CH]C(C)(C)CN(C)C.[CH]CC1CCCCN1.[CH]CCCN=C(N)N.[CH]CCNC(C)(C)CC(C)(C)CC(C)(C)C.[CH]CCNCC.[CH]CCNCc1ccccc1.[CH]CCNCc1cccnn1.[CH]CCNCc1cncnc1.[CH]CCNc1cccc2ccccc12.[CH]CNc1ncccc1C(F)(F)F.[CH]CSc1ccc(C(F)(F)F)cn1.[CH]Cc1nc2ccccc2[nH]1.[CH][C@H]1CCCC[C@@H]1NCc1ccccc1.[CH]c1ccnnc1.[CH]c1cnccn1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y... |
72,924,343 | Cc1ncsc1-c1nc(CC2CCN(C)CC2)nn1Cc1ccccc1 |
30,067,386 | CC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1-c1ccccc1 |
95,792,260 | CC(C)Oc1ccc(CN2C[C@H]3C[C@@H](O)CN3C[C@@H]2C)cc1 |
67,822,294 | COS(=O)(=S)c1ccccc1C |
141,456,844 | CS(=O)(=O)OCCCCCCSC(F)(F)F |
1,101,037 | O=C(Oc1ccc(Cl)c(OC(=O)c2ccccc2F)c1)c1ccccc1F |
53,560,319 | Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(-n2cncn2)nc1 |
168,766,694 | c1cc(-c2ccc3sc4ccccc4c3c2)cc(N(c2cccc(-c3cccc4ccccc34)c2)c2ccccc2-c2cccc3oc4ccccc4c23)c1 |
68,497,112 | COc1cccc(CN2Cc3cc(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)cc3CC2(C)C)c1 |
158,487,960 | CC(C)C.CC(C)C.O=C(c1ccccc1)C1C=CC=CC1.c1ccc(Oc2ccccc2)cc1 |
126,273,793 | Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)c1 |
142,930,241 | C/C=C\C=C(Cl)/C=C/Cl.O=C(O)CCNC(=O)c1ccc(Cn2nccc2-c2cccc(-c3cccc(N(O)O)c3)c2)cc1 |
26,290,816 | C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 |
23,366,809 | O=c1[nH]c2ccccc2c2c(=O)[nH][nH]c12 |
158,688,830 | C.C.CC[C@]12/C(=C\F)[C@H](O[C@@H]1C)[C@@H]1OC(C)(C)O[C@@H]12.NOCl.[C-]#[N+][C@]1(CC)/C(=C\F)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C |
3,130,931 | CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4cc(Br)cc(Br)c4oc3=O)c2C#N)cc1 |
92,704,797 | O=C(NCCc1cnn(-c2ccccc2)c1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 |
119,045,582 | CCCN1CCCN(C(=O)Nc2ccc(-c3nc(C4CC4)no3)cc2C)CC1=O |
167,361,397 | CC(=O)Nc1cc(NCCOCCOCCC(=O)O)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1 |
22,450,196 | CS(=O)(=O)c1ccc(N)c(O)c1 |
20,440,064 | CC(=O)Nc1c(C)cc(Br)c(N)c1Br |
156,711,094 | C=c1/c(=C(/c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c2ccc3ccccc3c2C)ccc2ccccc12 |
140,293,384 | CC(C)C(=O)N1[C@H](C)CN(Cc2ccc(C(=O)N(O)OC(=O)C(F)(F)F)cc2)C[C@@H]1C |
166,531,356 | CC(C)C.CC(C)C(=O)OCOC(=O)Nc1ncnn2c(C3CCC(COC(=O)CN)O3)ccc12 |
54,339,786 | Clc1ccc(CSc2nccc3[nH]cnc23)cc1Cl |
70,783,961 | c1ccc(Cc2nc(CNc3ccc4cc[nH]c4n3)no2)cc1 |
155,522,968 | COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(COC3CCCC3)sc21 |
166,649,785 | CCn1ncc2cc(Oc3ccc(NC(O)c4ccc(=O)n(-c5ccc(F)cc5)c4O)cc3F)c(-c3cn[nH]c3)cc21 |
67,798,544 | COc1cc(F)c(F)c(C(=O)O)c1 |
148,838,702 | Cc1ccc2c(oc3cccnc32)c1N1C=CN(C)C1(C)C |
142,313,306 | C=Cc1ccc(S(N)(=O)=O)cc1.CC |
29,861,395 | O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 |
67,580,010 | Cc1ccccc1C(=O)C(=O)O.c1ccc2oncc2c1 |
160,900,637 | Cc1ccc(O)c(O)c1.O=C(c1ccccc1)c1ccc(O)c(O)c1.O=C(c1ccccc1)c1ccc(O)c(O)c1O.O=C(c1ccccc1)c1ccc(O)cc1O.O=C(c1ccccc1)c1ccc(O)cc1O.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1.Oc1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Oc1cccc(O)c1O.Oc1ccccc1-c1ccccc1.Oc1ccccc1-c1ccccc1O.[C-]#[N+]c1ccc(O)c(O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2... |
70,694,822 | N/C(=N\c1ccc(COCc2ccc(/N=C(\N)c3ccccn3)cc2)cc1)c1ccccn1 |
58,984,717 | O=C(OCc1ccccc1)c1ccc(OCCO)cc1C(F)(F)F |
136,757,728 | Oc1ccc(Br)cc1/C=N\n1c(-c2ccco2)n[nH]c1=S |
118,913,287 | Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)O)cc2nc1N1CCN=C1N |
92,874,008 | CSc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(F)cc2)cc1 |
164,995,533 | c1ccc(-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3c2)cc1.c1ccc(-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)cc1.c1ccc(-c2ccc3c4ccc5c6ccccc6oc5c4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)cc1.c1ccc(-c2ccc3c4ccc5c6ccccc6sc5c4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c... |
144,033,923 | CS(=O)(=O)c1ccc(Nc2ccnn3c(C4CCN(c5ncc(C(F)(F)F)cn5)CC4)cnc23)cc1F |
166,993,638 | CCNN(C)c1cnc2cccc(N3CCCC3)c2n1 |
122,462,726 | c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2cc(-c3ccc4c(c3)c3ccc5ccccc5c3n4-c3ccccc3)c3oc4ccccc4c3c2)cc1 |
11,630,670 | CCN1CCN(c2cc(C)c3cc(Cl)ccc3n2)CC1 |
169,321,927 | CC(C)(C)Cc1ccccc1-n1ccnc1 |
125,807,612 | Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1 |
158,594,252 | Cc1ccc(N(C2=CCC(C)c3c2oc2c(-c4ccccc4)cccc32)c2cc3c(oc4cc(N(c5ccc(C)cc5)c5cccc6c5oc5c(-c7ccccc7)cccc56)c5ccccc5c43)c3ccccc23)cc1 |
160,777,220 | C.Cc1ccn(C)c1.Cc1ccn(C)n1 |
140,044,388 | Cc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1C |
169,858,227 | CNCC1OCCC1C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(OC)cccc2[nH]1)C(=O)C1=NC2C=CC=CC2S1 |
93,534,827 | CC(C)[C@H](NC(=O)c1cnc2ccccn2c1=O)c1cccs1 |
51,664,122 | COC(=O)c1nc(N/N=C/c2ccc(Br)cc2)sc1-c1ccccc1 |
161,930,957 | CC1CCC2C1C(OC(=O)/C=C/c1ccccc1)C1(C(C)C)CC(N=[N+]=[N-])C2(C)O1.CC1CCC2C1C(OC(=O)/C=C/c1ccccc1)C1(C(C)C)CC(OS(=O)(=O)n3ccnc3)C2(C)O1 |
23,101,883 | COc1cc(NC(=O)CSc2ccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3F)cc2)cc(OC)c1 |
97,493,137 | CN(Cc1ccccn1)C(=O)[C@@H]1C[C@]12CCN(C(=O)C1CCCC1)C2 |
131,996,525 | CC(C)OCCNc1ncc(C(F)(F)F)cn1 |
22,481,014 | COc1ccc2[nH]c(-c3cccc(Cl)c3)c(C(=O)O)c(=O)c2c1 |
170,761,506 | Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(N2CCC(F)(F)CC2)cc1 |
40,942,915 | Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccccc21 |
63,867,839 | COCCOc1ncc(Br)cn1 |
88,301,080 | Cc1ccc(S(=O)(=O)OCCCCCCC[N+]2(CC#CI)CCCCC2)cc1 |
125,740,249 | CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1ccc(OC)cc1 |
20,630,496 | CCCCc1ccc(NC(=O)CCCCCCN[S+]([O-])C(C)(C)C)cc1 |
88,766,653 | CC(=CC1CCCCC1)CNN=C(C)C(=O)O |
95,850,139 | O=C(CCn1cnnn1)N1CCN(C(=O)c2ccccc2F)CC1 |
68,654,182 | CC(=O)Nc1cccc(-c2cnc3c(NCc4ccco4)nccn23)c1 |
88,165,541 | C#CCN1C(=O)COc2cc(F)c(/N=c3\snc4n3CC(C)(C)C4)cc21.CP(=O)(O)CCC(N)C(=O)O.N#Cc1cc(Br)c(O)c(Br)c1 |
78,573 | CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1[N+]#N |
59,895,248 | CC(C)(C)OC(=O)NC[C@H](O)C(=O)N[C@H]1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1 |
167,446,194 | CC(C)(C)C.CC1CC(C#N)N(C(=O)CN(C)C=O)C1.CC1CCCN1.O=CNc1ccccc1.c1ccccc1 |
169,984,997 | CNS(=O)(=O)c1ccc(NC2(C)CCC(C(F)(F)F)CC2)c(-c2cn(C)cn2)c1 |
40,988,296 | CCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)[C@@H]1CCS(=O)(=O)C1 |
159,850,046 | C1CCOC1.CC(C)OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@](C)(CO)C1O)OC(C)C.CC(C)OP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@]2(C)COC(C)(C)OC12)OC(C)C |
24,793,885 | CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc(OC)cc3)CC2)cn1 |
140,776,043 | Cc1ccc(C)c2cc3c(C#C[Si](C)(C)C)c4cc5c(C)ccc(C)c5cc4c(C#C[Si](C)(C)C)c3cc12 |
71,037,076 | CC1(C)c2ccccc2-c2ccc(-n3c4cc5c(cc4c4ncccc43)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc21 |
169,299,119 | Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2c(C(=O)O)c4cc(NC(=O)CCN5CCN(C)CC5)ccc4n2C)C3=O)cc(C)c1Cl |
96,350,672 | CC[C@H](C(=O)NCC[C@@H](O)c1cccc2ccccc12)c1ccccc1 |
89,626,520 | CC(C)(C)c1ccccc1-c1ccc2c(c1)-c1ccc(B3OC(C)(C)C(C)(C)O3)c3cccc-2c13 |
118,230,700 | Cc1ccc(C2(C(C)C)CC2)nc1 |
154,294,285 | CCC(=O)N(Cc1nc(N=C(N)N)cs1)S(N)(=O)=O |
7,358,002 | COC(=O)C1=C(C)N(C)C(=O)C[C@H]1c1cccc(F)c1 |
166,175,802 | Cc1cn([C@H](C)C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)c2cc(C(=O)NC(C)(C)C)ccc12 |
22,967,759 | CCCC1CC(C)C2C3CC(C(=O)O)C(C3)C12 |
118,713,210 | COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)NCc4ccc(Cl)cc4)CC3)c2c1 |
67,670,822 | COc1ccc(N2Cc3cnccc3C2C)cc1OC1CCCC1 |
143,616,720 | CC.Nc1ccc(N)c(O)c1.[H]/N=C1\C=CC(OC)=C\C1=N/[H] |
137,059,590 | CCOc1ccc2cc(-c3cc(/N=N/c4cccc(C)c4)c(O)o3)ccc2c1 |
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