CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
136,272,213 | O=c1[nH]c(N2CCOCC2)nc(NC2CCCNC2)c1-c1nc(-c2ccccn2)cs1 |
58,628,528 | CNCc1ccccc1NC(=O)c1ccn2ncc(-c3cccc(Cl)c3)c2n1 |
53,170,986 | O=C(Nc1ccc2c(c1)OCCO2)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 |
100,089,001 | CN(CCC(=O)NCCc1nnc(N)s1)[C@@H]1CCS(=O)(=O)C1 |
50,997,030 | Cc1ccc(NC(=O)OCc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1 |
140,534,162 | O=C1COc2ccc(-c3ccc4cc(-c5nc6c(-c7ccc8ncccc8c7)c(C(=O)O)c(-c7ccc8c(c7)NC(=O)CO8)cc6n5C5CCCCC5)ccc4n3)cc2N1 |
18,672,716 | COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OC1=CN(C)C=CC=C1 |
146,290,712 | OC(N1CCC(c2noc(-c3cnc4cnn(C5COC5)c4c3)n2)CC1)C1(F)CC1 |
58,267,408 | O=C(Nc1ccccc1)c1ccccc1Cn1nc(C(F)(F)F)c2c1CCCC2 |
148,254,509 | FC(F)(F)c1cc2c(c(-c3cnc(N4CCOCC4)cn3)c1)C=NC2 |
155,471,147 | COc1cc(C(C)C)c(Oc2cnc(Nc3cscn3)nc2N)cc1I |
155,250,546 | O=C(O)c1[nH]nnc1Oc1ccc(-c2cccc(CN3CCCCC3)c2)cc1 |
165,158,640 | Cc1c(F)c2c3c(nc(=O)n(C)c3c1Cl)N1CC(C)N(C)CC1CCN2 |
155,019,896 | Cc1ccc(C2(c3ccc(OCc4ccc(C(CC(c5ccc(-c6ccc7c(c6)CC7)cc5)C(C)(C)C)CC(C)(C)C)cc4)cc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1 |
156,778,410 | Nc1cccc2c1[nH]c1nc(-c3ccc4ncccn34)ccc12 |
70,648,943 | COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2[nH]1)C1C=CC=CC1 |
59,766,290 | C1=CCCC(C2=CC=CCC2c2ccc3c(-c4ccccc4)c4cc(-c5ccccc5-c5ccccc5)ccc4c(-c4ccccc4)c3c2)=C1 |
169,894,540 | CCCCCCCCN(CC)CCCN(CCCCCCCC)CCCCCC(=O)OC(C)(C)Cn1c(CNCC)nc2c(N)nc3ccccc3c21 |
70,628,166 | CC(=O)c1ccccc1.CCCC(CCCCCCCCCl)OC(CO)C(=O)c1ccccc1 |
154,354,471 | CCC(CC)CCC(F)(F)F |
124,230,273 | Cc1cc(N2C[C@@]3(F)CN(Cc4cccc(C(=O)O)c4)C[C@@]3(F)C2=O)c(C)s1 |
169,753,246 | CC12CC(C1)[C@@H](C(O)c1cccc(F)c1)N2C(=O)O |
157,984,343 | Cc1nc(CC(=O)C[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)no1 |
168,722,835 | c1ccc2c(c1)-c1c(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)cccc1C21CCCC1 |
57,468,394 | Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)cc1OC1CCN(c2ncc(C3CC3)cn2)CC1 |
142,657,532 | CC(=NO)C(C)(C)COCCN |
140,220,573 | O=C(C=CC1CC=CCC1)C=CC1CC=CCC1 |
17,844,420 | CC1CCC2C(=O)N(C(CCCC(N)=O)C(N)=O)C(=O)C2C1 |
130,377,395 | c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)c4ccccc34)c3ccc(-c4ccc5cc6ccccc6cc5c4)cc23)cc1 |
8,806,828 | CC(C)n1nccc1NC(=O)[C@H](C)SC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1 |
130,261,981 | c1ccc(-c2nc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc4c(-c5cccnc5)cccc34)n2)cc1 |
56,715,299 | CN(Cc1cnc(N)nc1)Cc1cccc(C(=O)Nc2ncns2)c1 |
69,015,045 | C=CCN1C=CN(C(C)(C)C)C1 |
145,272,318 | [H]/N=C(\C(=O)/N=C(N)/C=C(\N)Br)c1c(N)ncnc1N |
92,528,232 | CCCCCCN1C(=O)[C@H]2CN=N[C@H]2C1=O |
94,816,848 | CNC(=O)NC(=O)CCCN1CCC[C@H]1c1cc(OC)ccc1OC |
7,273,888 | COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccco4)O[C@@H]3[C@@H](O)[C@H]2NC(C)=O)cc1 |
57,415,114 | CCOC(COc1cc(C(CC(=O)O)CC(=O)O)c(Cl)cc1Cl)OCC |
155,470,999 | CC1C=C(c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)C3(C)C=CC(c4ccc5c(c4)C(C)(C)c4ccccc4-5)=CC3)cc2)C=C2C1c1ccccc1C2(C)C |
164,913,221 | CC(C)(C)OC(=O)N1CCCC1c1cc(Cl)cc2c1CN(C(=O)N1CCOCC1(C)C)CC2 |
97,497,111 | O=C(N[C@H]1CCCc2c1[nH]c1ccccc21)c1ccco1 |
88,338,276 | COc1cc(OC)cc(/C(C#N)=C/C(=O)O)c1 |
349,350 | C=CCN1C(=O)C(=Cc2ccc(C=O)cc2)SC1=S |
89,175,243 | C=C/C=C(\C=C/C)Cc1ccc(NC(=O)/C=C/c2ccc3[nH]nc(N)c3c2)cc1 |
140,505,937 | CC1CCC(NCc2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)CC1 |
69,713,731 | COC(=O)C1CCN1[C@@H](C)c1ccc(OC)cc1 |
72,872,344 | CCN1CC2(CCN(Cc3cnc[nH]3)CC2)CC(c2ccccc2)C1=O |
136,411,008 | Cc1cc(N2CCc3nc[nH]c(=O)c3C2)c[nH]c1=O |
135,314,232 | O=C(O)c1cn2c(cc1=O)-c1cc(C(F)F)c(OCC3COC3)cc1CC21CCC1 |
124,973,562 | CN(C)S(=O)(=O)N1CC[C@@H](Cc2cnc(-c3ccccc3C(=O)O)cn2)C1 |
58,345,176 | Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1 |
53,642,275 | O=C(NO)[C@H](O)[C@@H](O)[C@H](O)CO |
142,177,522 | O=C(C1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1)C(F)c1ccccc1 |
70,068,077 | CCCN(C(=O)C(C(N)=O)c1ccc(OCc2ccccc2)cc1)n1ccnc1 |
42,671,913 | O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(C(=O)N2CCCC2)c1)c1ccccc1F |
50,771,013 | Cc1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c(Cl)c1 |
22,583,101 | CCCNS(=O)(=O)c1ccc(-c2coc(C)n2)cc1 |
58,462,315 | Cc1cnc2c(O[Al](Oc3ccc(-c4ccccc4)cc3)Oc3cccc4ccc(C)nc34)cccc2c1 |
70,242,266 | COc1ccc2c(c1)NCC2C(=O)C(=O)N(CC(=O)N1CCC1)CC1CCCCC1 |
155,162,106 | CCC(=O)O[C@H](CC)C[C@H](O)[C@@H](N)CC[C@H](OC(=O)CC)[C@H](C)[C@H](OC)[C@H](C)/C=C/N(C)C=O |
154,187,420 | O=[N+]([O-])c1cc(Cl)cc(Cl)c1Oc1cnc2ccccc2n1 |
166,499,362 | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2oc3ccccc3c2c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir+3] |
70,830,585 | CCc1ccc(C(=O)N[C@@H]2CNC[C@H]2COC(=O)N(C)CC2CCCCC2)cc1OCCCOC |
68,031,007 | CCCn1cnc(CCNC(=O)C(C)C)c1 |
13,897,697 | COC(=O)C(C)(C)c1ccccc1OC |
140,673,588 | CCOC(=O)C(SC(F)(Cl)Cl)(c1cn[nH]c1)c1ncc(C(F)(F)F)cc1Cl |
69,914,068 | CCOc1cc(C2=NN(Cc3ccc(NC(=O)OCCN(C(C)C)C(C)C)cc3)C(=O)CC2)ccc1OC |
25,374,253 | CC(C)CCC[C@@H](C)NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 |
164,599,468 | CN(CCCc1ccccc1)C1CCc2cc(OCCN=[N+]=[N-])ccc21 |
158,126,570 | CCOC(=O)[C@@H](C)N[P@](=S)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](C)N[P@](=S)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(NC)nc(C)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1.CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](CCl)(COP(=S)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@@H](O)[C@H]1F.CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](CCl)(COP(... |
121,329,109 | N#Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21 |
132,154,489 | CCCCCC[C@H]1CC1CO |
1,481,234 | O=C(NNC(=O)c1ccccc1-n1cccc1)c1cccc(Cl)c1 |
668,645 | CN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1cccs1 |
58,997,546 | C=C[PH](C)=O.[W].[Y] |
9,437,380 | CC(C)Cc1ccc([C@@H](C)NC(=O)CNC(=O)c2ccc(Br)o2)cc1 |
164,574,207 | CC(C)(C)OC(=O)NC12CCC(Cc3ccc(C=O)cc3)(CC1)CC2 |
54,190,369 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c[nH]c2ccccc12 |
146,623,881 | COc1cccc(CNC(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)n1 |
156,908,683 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
124,966,061 | Cc1nc([C@@H]2CCN(C(=O)CC(C)(C)C)C2)nc(C)c1CC(=O)N1CCCC1 |
69,293,625 | O=S(=O)(Cc1ccc(Cl)cc1)C(CO)c1ccc(Br)cc1 |
1,459,842 | COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1Cl)C(C)=O |
70,504,906 | C[C@H]1S[C@@H]2C(N)C(=O)N2C(C(=O)O)=C1CSc1nnnn1C |
54,394,324 | CN(CC(O)CO)c1ccc(N)c(-c2cccs2)c1 |
154,641,611 | Cc1cc2[nH]cc(C#Cc3ccc4c(c3)C(C(=O)O)CCO4)c2cc1[N+](=O)[O-] |
59,591,850 | CS(=O)(=O)c1[nH]nc2nc(Nc3cccc(OCC(N)=O)c3)nc(NC3CC3)c12 |
135,763,630 | C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1)c1ccc(F)cc1 |
71,028,842 | CCN(CCN(C)C(=O)C(Oc1ccc(Cl)cc1)c1ccccc1)C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N |
58,739,324 | CC(C)(C)OC(=O)N1CCC[C@H]2CC(=O)CC[C@H]21 |
94,025,299 | Cc1ccc(S(=O)(=O)NCCN2CCCC[C@@H]2C)cc1C(N)=O |
156,113,450 | C=CC[C@@H](C(=O)NCC(=O)c1ccc(NC(=O)OC)cc1Br)N(C(=O)O)C(C)(C)C |
140,306,366 | CCO[Si](CN=C1CCN(C)CC1)(OCC)OCC |
73,295,028 | O=C1Nc2ncc(/C=C/C(=O)N3CCC=C(c4ccccc4)CC3)cc2CN2CCNCC12 |
94,048,933 | COc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1OC |
44,323,881 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O... |
169,579,797 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccc(-c5cc(-c6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccc%10c(c9)sc9ccc(-c%11cc(-c%12cccc%13c%12oc%12ccccc%12%13)c%12oc%13ccccc%13c%12c%11)cc9%10)n8)c7)c7oc8ccccc8c67)c6c(c5)oc5ccccc56)cc34)n2)cc1 |
134,406,757 | CCNCCC(C)N(C)/C(N)=C/C=C(/C)N |
161,260,666 | CC1CCC(c2ccc(CC(=O)Oc3ccc(-c4cc(F)c(-c5cc(F)c(C#N)c(F)c5)c(F)c4)cc3)cc2)CC1.CC1CCC(c2ccc(CC(=O)Oc3ccc(-c4ccc(-c5ccc(C#N)cc5)c(F)c4)cc3)cc2)CC1.CC1CCC(c2ccc(CC(=O)Oc3ccc(-c4ccc(C#N)cc4)c(F)c3)cc2)CC1.CC1CCC(c2ccc(CC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)CC1.CC1CCC(c2ccc(CC(=O)Oc3ccc(C#N)cc3)cc2)CC1.Cc1ccc(-c2ccc(-c3ccc(OCOc4... |
129,038,566 | CCOC(=S)Nc1cccc(F)c1COc1cc(C)c(C)cc1C |
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