CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
7,027,304 | CCCCCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)Nc1ccccc1-2 |
7,422,992 | C[C@@H]1CCc2cc(F)ccc2N1C(=O)CCN1C(=O)c2ccccc2S1(=O)=O |
169,946,725 | C/C=C\C(=C/CC)c1ccc(C(=O)NCc2cccc(C(=O)NCC3CCN(C(C)C)CC3)c2)cc1 |
140,136,004 | COc1cc(S(=O)(=O)c2c(F)cc(F)cc2C(=O)O)ccc1O |
1,348,237 | O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 |
54,922,051 | O=S(=O)(c1ccc(F)cc1Br)N1CCC(O)CC1 |
39,977,232 | Cc1cccc2c(=O)n(CC(=O)NCC[C@H]3CCCO3)cnc12 |
162,681,899 | N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)cc1C(F)(F)F |
97,541,364 | CCNC(=O)C1(NC(=O)/C=C\c2cccnc2)CCCCC1 |
147,155,964 | CCc1nc2sc(N3CCC[C@@H]3C(=O)C[C@H](C)c3ccccc3)nc2c(=O)n1C |
71,795,514 | Cc1nc(-c2ccccc2F)sc1CNC(=O)Cc1cccs1 |
94,791,421 | O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O |
87,888,979 | CC(C)(C)C[N+]1(Cc2ccccc2C(F)(F)F)CCCC1 |
124,838,564 | COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H]2C(=O)O)c(OC)c1 |
157,072,151 | CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccc(-c3ccoc3)c2)cc1.CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(F)cc1.CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(OC2CC2)cc1.CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(S(C)(=O)=O)cc1.COC1(c2ccc(C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C(C)C)cc2)CCOCC1.Cc1ccc(C(=O)N(Cc2ccccc2OCCCCCC(=O)O)C(C)C)cc1 |
161,778,049 | CC(=O)OC(C(=O)NCCN1CCN(c2ccccc2C)C1=O)C(OC(C)=O)C(=O)N1Cc2ccccc2C1.CC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)N1Cc2ccccc2C1.Cc1ccc(S(=O)(=O)OCCN2CCN(c3ccccc3C)C2=O)cc1.Cc1ccccc1N1CCN(CCN)C1=O.Cc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C2=O)C1=O.Cc1ccccc1N1CCN(CCNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)C1=O.Cc1ccccc1NC(=O)N(CCO)CCO |
143,174,040 | CC.CCc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 |
53,130,013 | Cc1cccc(Sc2nccnc2N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 |
97,158,386 | COCCc1nc(C)c([C@@H](C)N[C@@H]2CCCSC2)s1 |
159,338,404 | OCCC(F)(F)COC1CCC1(F)OCC(F)(F)CCO |
146,331,838 | CCCC(N)Nc1nc(N)nc2cn(Cc3ccc(Oc4ccc(CN5CCN(CCO)CC5)cc4)cc3OC)nc12 |
70,508,115 | CC[C@@H](N)CC1=C(C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1 |
165,138,704 | CC1(c2ccc(C=O)cc2F)CC1 |
168,010,983 | Fc1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1Br |
2,239,929 | COc1ccccc1NCC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 |
158,285,638 | CC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CC(OCCOC)C4)(CC2)CC3)cc1.CC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CC5(CCOCC5)C4)(CC2)CC3)cc1.CC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CCC(OCCO)CC4)(CC2)CC3)cc1.CC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4(C)CCOC4)(CC2)CC3)cc1.CC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4(COC)CCOCC4)(CC2)CC3)cc1.CC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4... |
154,015,430 | Fc1cccc(C(F)(F)F)c1COc1ccc2c(c1)OCC21CCCNC1 |
56,595,902 | Nc1cccc(-c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)c(O)c3)c2)c1 |
68,740,481 | NC(=O)C1CCC2(CC1)CNC(=O)O2 |
156,161,716 | CC1CC(C[C@H]2CCCN2C)C1 |
118,369,574 | C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCC1CCCCC1)CC2 |
156,490,307 | CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccc(O)cc1)C2 |
100,038,320 | CC[C@@H](Oc1ccccc1C)C(=O)NCCCc1ccc(C(C)C)cc1 |
57,546,162 | CC(C)(C)OC(=O)N1CCC(COC(C(=O)O)c2cc(Cl)cc3cn(COCC[Si](C)(C)C)nc23)(c2ccc(F)cc2)CC1 |
160,902,005 | c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)C3(c4cc6c(cc4-5)c4ccccc4n6-c4ccccc4)c4ccccc4N(c4ccccc4)c4ccccc43)c2)cc1.c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)C4(c5cc7c(cc5-6)c5ccccc5n7-c5cccc(-c6cccc(-c7ccccc7)c6)c5)c5ccccc5N(c5ccccc5)c5ccccc54)c3)c2)cc1.c1ccc2c(c1)-c1ccccc1C21c2cc3c(cc2-c2cc4c5c6ccccc6ccc5n(-c5... |
169,004,001 | CON=C(c1ccc(C2=C(c3ccc(Cl)cc3Cl)CCCc3cc(C(=O)O)ccc32)cc1)C1CN(CCCF)C1 |
125,425,447 | O=C[C@@H]1C[C@H]1[C@@H]1CC1(F)F |
87,240,586 | OCC1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O |
60,660,738 | CCOC(=O)Nc1ccon1 |
25,803,096 | C[C@H](N)Cn1nc(-c2cccs2)oc1=O |
87,291,619 | CCC(C)CC(OC)C(C)C=O |
13,137,596 | CC(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1nsc(N)n1)C(=O)O |
163,817,239 | CC1=CCCCCCC1OCCNC(=O)C(F)(F)F |
10,330,570 | [H]/N=C(\CC=C)c1ccccn1 |
56,823,972 | Cc1ccc(F)c(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)c1 |
143,180,929 | CC(C(N)=O)N(C)C(=O)OC(C)(C)C.O=C1CCCCN2CCCN12 |
59,242,163 | COC(=O)/C=C/c1cnc(N[C@H](C)CNC(=O)CC2CCCCC2)cn1 |
167,336,428 | [C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2[N+]#[C-])cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1 |
69,371,807 | COc1ccc(Oc2ccc(-c3nc4ccc(OC(N)=O)cc4[nH]3)cc2)cc1 |
142,613,112 | COc1cc(N)ccc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(Cl)ccc31)N(c1ccc(F)c(Cl)c1)C2=O |
139,515,118 | Cc1ccc(NC(=O)C(Cc2ccccc2)N2CCC(c3c(N(N)/C=C\N)ccc(Cl)c3F)=CC2=O)cc1 |
129,296,948 | Cc1ccnc2ccc(I)nc12 |
49,660,179 | CCOc1ccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(Cl)cc4)c3N)c(C)o2)cc1 |
53,649,853 | CC(=O)OCC(OC(C)=O)C(C=CC=C1C(=O)C=CC1(O)CCCCOc1ccccc1)OC(C)=O |
9,069,920 | Cc1cccc(NC(=O)CCC(=O)c2ccc3ccccc3c2)c1C |
22,401,483 | Cn1ccnc1S(=O)(=O)c1c(C(N)=O)[nH]c2ccc(Cl)cc12 |
41,028,432 | COc1ccc(-c2nnc(NC(=O)[C@@H](C)Sc3ccccc3)s2)c(OC)c1 |
29,312,523 | CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 |
157,969,735 | CCOCCCCC(C)C[Si](OC)(OC)OC |
139,433,494 | CN(C)[C@H]1C[C@@H](c2ccccc2C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl |
146,598,808 | CC(C)(O)c1nn(C2CCC(C=O)CC2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1 |
58,642,125 | Cc1ccc(-c2ccc(OCCN3CCOCC3)c(/C=C3\SC(=S)N(CCC(=O)Nc4ccc(C(=O)O)cc4)C3=O)c2)c(Cl)c1 |
163,547,598 | COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CS(=O)(=O)N2CCCC2C2C=CC(F)=NC2C)c1 |
159,340,321 | CC(C)C1=CC(=O)C(NCCC(=O)O)=C(C(C)C)C1=O.COC1=C(C(C)C)C(=O)C(C(C)C)=CC1=O.NCCC(=O)O |
46,889,474 | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N... |
16,798,554 | Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cccc(Cl)c3C)c2=O)cc1C |
162,020,583 | C=CC(=O)OCCC(CCCCCC)CCCCCCC.C=CC(=O)OCCC(CCCCCC)CCCCCCCC.C=CC(=O)OCCC(CCCCCCC)CCCCCCC.C=CC(=O)OCCC(CCCCCCC)CCCCCCCC |
118,027,823 | Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(N[S+](C)[O-])ccc4F)c3c2)cn1 |
69,249,496 | CCn1c(SCN2C=C(c3cc(Cl)ccc3O)ON2)nnc1-c1cccs1 |
142,499,905 | CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(-c4cccnc4)cccc3o2)n1 |
71,730,444 | Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(=O)O)c(=O)n(-c3cccc(C(=O)NC4CC4)c3)c12 |
7,138,549 | C[C@H](CN)N1CCCCC1 |
15,927,763 | NCCCC[C@H](NC(=O)OCc1ccc(Cl)cc1)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O |
13,280,000 | CCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CO)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1 |
124,406,129 | COc1ccc([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)cc1F |
160,634,438 | C.C.C.C.CN1CC(=O)N(C)C1=O.COC(=O)CC(=O)OC |
67,786,978 | CCCC[S+]([O-])Cc1cccc(C(=COC)C(=O)OC)c1SCc1cccc(OC)c1 |
95,788,084 | O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(Cc2ccc(-n3ccnc3)nc2)C1 |
88,489,953 | C=CC=C.NCCCCCCN |
53,383,990 | O=C(NCc1ccccc1)C(c1ccc(-c2ccccc2)cc1)N1CCN(CCN2CCOCC2)CC1 |
168,398,806 | CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cc4c(cc2-c2ccccc2)C(C)(C)CCC4(C)C)c2cc(-c4cccc5c4oc4ccccc45)cc4c2B3c2cc(C(C)(C)C)cc3c2N4C2(C)CCCCC32C)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cc4c(cc2-c2ccccc2)C(C)(C)CCC4(C)C)c2cc(-c4cccc5sc6ccccc6c45)cc4c2B3c2cc(C(C)(C)C)cc3c2N4C2(C)CCCCC32C)cc1.CC(C)(C)... |
170,424,682 | Cn1c(C(NC(=O)OC(C)(C)C)C(F)(F)F)nc2c(F)cc(F)cc21 |
9,934,101 | CC(=O)Oc1ccc(OC(C)=O)c(C2SCC(C(=O)Nc3ncc(C)s3)N2C(C)=O)c1 |
73,335,696 | CCNC(=O)[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
161,133,379 | CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)C(C)(C)C.CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.CNC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C |
67,574,830 | CCC(c1ccoc1)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@H]1O |
98,210,798 | Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)no1 |
6,445,480 | CC1CC(OC(=O)/C=C/c2ccccc2)(c2ccccc2)C(C)(CN2CCCCCC2)CN1C |
99,866,260 | CC(=O)Oc1ccccc1/C=C\c1ccccn1 |
57,962,138 | Cc1cc(C(=O)N2CCC[C@@H](CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)C2)no1 |
168,133,030 | COc1cc2nn(C3CCC(CN(C)CCCCCc4ccccc4Oc4cccc5c4C(=O)NC(=O)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1 |
145,302,715 | COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C\c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(Cl)cc2)CC[C@]314 |
89,630,799 | O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccccc1C(=O)OCI |
87,755,158 | C=CCOCCOOS(=O)(=O)O |
158,469,898 | COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@@H](C)[C@@H]1Cc1ccccc1.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@H]1Cc1ccccc1 |
71,274,970 | Cc1c(C2CCOCC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C#N)CC1 |
43,559,247 | COc1ccc2cc(C(N)c3noc(C)n3)ccc2c1 |
158,706,006 | CC(=O)COC(=O)CCCCCOCCOCC(=O)OCC(=O)O.CC(OCC(=O)OCC(=O)O)C(=O)OCC(=O)O.CC(OCCCCCC(=O)OCC(=O)O)C(=O)OCC(=O)O.O=C(O)COC(=O)CCCCCOCC(=O)OCC(=O)O.O=C(O)COC(=O)COCC(=O)OCC(=O)O |
156,063,469 | Cc1c(F)c2c3c(nc(=O)n(I)c3c1Cl)N1C(C)CN(C)CC1CCN2C |
67,506,946 | CC(C)(C)OC(=O)N1C[C@@H](N2CCCc3ccccc32)C[C@H]1C(=O)N1CCSC1 |
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