CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
23,989,440 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c2cc(C)ccc2C)cc1 |
59,642,599 | c1ccc(-c2ccccc2-c2c3c(c4c5ccc(-c6ccccc6)c6cccc(c7cccc2c74)c65)-c2cccc4c(-c5ccccc5)ccc-3c24)cc1 |
153,302,892 | [C-]#[N+]c1cc(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-n2c3ccccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)cc1-c1ccc(C(F)(F)F)cc1C#N |
18,963,357 | CCCC1=C(C(=O)C2=C(CCC)N(CCC(C)C)CCC2)CCCN1CCC(C)C |
161,478,759 | c1ccc(-n2c3ccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6ccc7c(c6)sc6ccccc67)cc5)cc4)cc3c3ccc4ccccc4c32)cc1.c1ccc(-n2c3ccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)sc5ccccc56)cc4)cc3c3ccc4ccccc4c32)cc1.c1ccc(-n2c3ccccc3c3c(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccccc45)cccc32)cc1.c1ccc(-n2c3ccccc3c... |
168,290,129 | COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccccc3C(F)(F)F)CC1)C2 |
997,269 | COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3sc(=Cc4ccoc4)c(=O)n32)cc1 |
34,693,400 | Cc1ccc(CNC(=O)NC[C@H](O)c2ccccc2F)cc1F |
156,505,445 | COc1ccc(COc2ccc3c(n2)CN(C(=O)c2ccc(OC)nc2)CC3)nc1 |
125,479,102 | CCCCCCOc1ccc(-c2ccc(CCCCC)c(F)c2Cl)c(F)c1F |
53,220,804 | COc1cc(-c2ccc(C=O)s2)ccc1O |
118,455,298 | Cc1c(COc2ccc(CN(CCOCc3cccc(C#N)c3)[C@@](C)(CO)C(=O)O)cc2)cccc1-c1ccc2c(c1)OCCO2 |
58,085,365 | C=C1CC(CCCCCOc2ccc(-c3ccc(C4CC(=C)C(=O)O4)cc3)cc2)OC1=O |
56,995,661 | CC1CC(CCO)CC(C)(C)C1 |
121,246,487 | NCCCCNC(=O)[C@H](CCCCN)NC(=O)/C(=C/CCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN |
134,582,233 | CNCCOCCCO[C@@H](C)C(=O)C(C)C |
92,656,512 | COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)[C@@H]1c1c[nH]c2ccccc12 |
161,547,728 | CN(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)C3=O.O=C(CCCOc1c2occc2cc2ccc(=O)oc12)ON1C(=O)CCC1=O |
156,988,896 | CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN |
22,139,865 | Fc1ccc2nc(Nc3cscc3Cl)[nH]c2c1 |
158,231,044 | CC(NC(=O)c1nn(C2CCCCC2)c2c1CC(C(N)=O)CC2)C12CC3CC(CC(C3)C1)C2.O=C(NC1C2CC3CC(C2)CC1C3)c1nn(C2CCCCC2)c2c1CC(C(=O)O)CC2.O=C(NC1CN2CCC1CC2)c1nn(C2CCCCC2)c2c1CCCC2 |
162,624,014 | CC/C=C/C=C/[C@@]1(C)OC(C[C@@H](C)O)=C(C(=O)OC)C1=O |
126,426,184 | CC(C)Nc1cc(-c2ccc(C(=O)NC[C@H]3CCCO3)cc2)ncn1 |
137,395,891 | Nc1ccc(-c2ccc(-c3ccccc3[S+]([O-])N3CCCCC3)cc2F)cn1 |
22,820,423 | O=C1c2c([nH]c3c2CCC3)C[C@@H]2CCN(CCc3ccccc3)C[C@@H]12 |
143,866,094 | C.COc1cccc(OCCC=O)c1 |
124,977,443 | Nc1nccnc1C[C@@H]1CCCN(c2ncccn2)C1 |
457,447 | COc1ccc2cc(NC(C)C(=O)NN)ccc2c1 |
118,128,205 | CC1CCCCCCOCCCCC(C)COC1 |
86,744,412 | C=CCOC(=O)CNC(=O)Nc1ccc(C=NO)cc1 |
126,146,320 | CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)cn(Cc3c(F)cccc3Cl)c12 |
87,688,682 | COc1ccccc1OCCn1ccc2ccc(C(=O)NO)cc2c1=O |
126,287,670 | CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccccc2F)c(Br)c1 |
60,036,967 | CCCCC1=CC(O)(C(Br)(Br)Br)N(Cc2ccccc2)C1=O |
127,027,366 | C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc5ccccc5c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
87,376,080 | C=C(C)C(=O)OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].C=C(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1 |
69,305,168 | COc1ccc(NCCCc2ccccc2C)cc1 |
58,457,066 | C[C@H]1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 |
136,964,680 | Cc1ccc(C)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1 |
125,452,536 | COc1ccc2c(c1)[C@H](N)[C@H](F)CC2 |
10,616,507 | CN(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C |
10,101,050 | COc1ccc(C(OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 |
11,315,808 | [O-][n+]1cccc(CNc2nc(N3CCCC[C@@H]3CCO)nc3c(C4CC4)cnn23)c1 |
4,449,440 | C=C(C)CNC(=S)NCCOCCO |
25,300,744 | Cc1ccc(N2C(=O)N[C@@](NC(=O)c3ccccc3F)(C(F)(F)F)C2=O)cc1C |
165,395,937 | C[C@H]1CCN1c1nc2c(c(-c3cccc([C@H]4C[C@@H]4C(=O)OC4CCc5c(-c6cccc([C@@H]7CC[C@H]7C(=O)O)c6)nc(N6CC[C@@H]6C)nc54)c3)n1)CCC2 |
58,790,896 | Nc1ccc2[nH]c3ncc(-c4cccc(Br)c4)c(-c4ccccc4)c3c2c1 |
25,325,933 | CCc1cc2c(CNc3ccc(NS(C)(=O)=O)cc3)cc(=O)oc2cc1O |
160,096,343 | CC1(C)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)CCCCCC(=O)NCC(O)C[n+]2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.CC1(C)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccccc3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.O=S(=O)=O.O=S(=O)=O |
140,925,552 | CCOC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2 |
141,981,775 | COC.Cc1cccc(CCC=C(Br)Br)c1 |
135,205,367 | CC(C)(C)OC(=O)NC1=N[C@@](c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)(C(F)F)CS2(=O)=NCCCCN12 |
140,574,842 | CCCCCC(O)C1(O)OC(=O)CCCCC(=O)O1 |
92,685,109 | Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3C)ccc2Cl)cc1C |
159,862,361 | CCn1ccc2cnc(-c3ccc(N)c(C)c3)nc21 |
146,190,943 | CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(OC(C)C)cc4)cc3-c3ccccc3)C(F)(F)F)nc(N)n1)CC2 |
20,482,666 | O=C(Cl)C1Cc2cc(F)ccc2O1 |
1,261,411 | Cc1ccc2c(Br)cc(Br)c(OC(=O)N(C)C)c2n1 |
161,766,992 | CC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC1.CC(C)(C)N1CCC2(CC1)CC2.CC(C)(C)N1CCCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CC[C@H](F)C1.CC(C)(C)N1CC[C@H](F)C1.CC(C)N1CCC(C(C)(C)C)C1.CCN(C)C(C)(C)C.CCN(CC)C(C)(C)C.CCN(CCOC)C(C)(C)C.CN(C)C(C)(C)C.CN(C)C(C)(C)C.CN(C)C(C)(C)C.CN1CC(F)(F)CC1C(C)(C)C.CN1CC(O)CC1C(C)(C)C.CN1CCC(C(C)(C)C)C1.CN1CC... |
166,672,016 | CCC1CC(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)C[C@H](C)[C@@]1(O)CO |
117,831,123 | Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(c2)CCN3C)cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CC(C#N)C2)n1C |
22,919,316 | CCCCCc1cc(Cc2ccc(N)cc2)ccc1CCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1CCCCC |
142,967,971 | C=C/C=C\C=C(CC)\C(=C/C(CCC(=O)C(C)(C)C)CC(=C)N)C1CCCC1.CPC.NC(=O)c1ccccc1 |
161,592,532 | CC.CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2cc2ccccc12.Cc1ccc2ccccc2c1.Cc1cccc2cc3ccccc3cc12.Cc1cccc2ccccc12.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nccs1.Cc1nnc(C)n1C |
71,029,055 | CC1OC(C)(C)OCC1(C)Oc1cccc(Br)c1 |
10,254,945 | COCCN1CCC(C(=O)NO)(S(=O)(=O)N2CCC(c3ncc(CC(C)C)s3)CC2)CC1 |
96,362,665 | O=C(c1ccc(CSc2ccccn2)cc1)N1CCOC[C@H](O)C1 |
132,121,988 | ISN1CC=CCC1 |
6,404,259 | COc1ccc(-c2ccc(S[C@@H](C)C(N)=O)nn2)cc1 |
464,970 | [H]/N=C(\N)c1ccc(OC[C@@H](O)[C@@H](O)COc2ccc(/C(N)=N/[H])cc2)cc1 |
143,386,722 | CC.CCc1nc2ccccn2c(=O)c1C |
132,011,501 | CC(C)N1CCN(C(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)CC1 |
139,886,294 | CCCCCCCCc1ccc2c(c1)CCc1cc(CCCCCCCC)c(F)cc1-2 |
42,678,508 | Cc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)C(C)C)cc3C(=O)N3CCCCC3)CC2)cc1 |
97,445,709 | Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(C)n1 |
164,930,122 | CCCCc1cn2cc(N)c(Cl)cc2n1 |
129,438,710 | CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 |
170,010,858 | Cc1ccc(-n2c(C)nnc2C2CCC(Oc3ccccn3)CC2)cc1C |
46,204,258 | CN(C)S(=O)(=O)c1ccc(C(=O)c2cc(CC(=O)O)cc3ccccc23)cc1 |
75,398,742 | CN(CCc1cnccn1)C(=O)Nc1ccccc1 |
168,193,617 | [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCC=O |
158,221,547 | CC[C@@H](Cl)[C@@H]1CN(C(C)(C)C)c2cc(O)c3ccc(C(C)(C)C)cc3c21.CC[C@@H](Cl)[C@@H]1CN(C(C)(C)C)c2cc(O)c3ccc(C(C)C)cc3c21.CC[C@@H](Cl)[C@@H]1CN(C(C)(C)C)c2cc(O)c3ccc(N(C)C)cc3c21 |
15,142,233 | CC(Br)O[Si](C)(C)C(C)(C)C |
145,724,174 | O=C1OC2(c3ccccc31)c1c(c3c(O)c4c1OP(O3)O4)Oc1c3c(O)c4c(c12)OP(O3)O4 |
25,507,142 | O=C(NC[C@@H](c1cccs1)N1CCCC1)Nc1ccc(Cl)c(Cl)c1 |
160,979,478 | CC(C)NCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)C(C)C)C(N)=O.CC(C)NCCOCCOCCCC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)C(C)C)C(N)=O |
3,000,037 | c1ccn2c(SCc3cn4ccsc4n3)nnc2c1 |
89,672,572 | C=C(C)C(=O)OC(CN)c1ccc(C(CO)OC(=O)C(=C)C)cc1 |
70,696,160 | O=[N+]([O-])c1ccc(SN2c3ccccc3Oc3ccccc32)cc1 |
171,101,720 | N#Cc1cnc(Nc2cn(-c3ccc(N4CCN(C5COC5)CC4)cc3)cn2)cn1 |
162,102,064 | COC(=O)N[C@@H]1CCCN([C@@H](C)C(=O)O)C1=O.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)N5CCC[C@@H](NC(=O)OC)C5=O)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)[C@H](C)N4CCC[C@@H](NC... |
118,545,440 | C=CCOc1ccc(F)c(C(C)OC(=O)[C@@H]2CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)CC=C)C(C)C)N2)c1 |
126,102,473 | CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCc1ccccc1 |
89,346,301 | C=C1C(=O)NC(=O)N=C1N(CC(O)C(O)C(O)COP(=O)(O)O)c1cc(C)c(C)cc1C |
153,306,927 | CN(CC(C)(C)C)C(=O)C(C)(C)CCCOCC(C)(C)C |
68,257,179 | CCC1CCCC/C1=N/n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O |
118,121,208 | [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCn4c(CN(C)NC)cc5ccccc54)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O |
100,354,151 | CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 |
160,875,093 | Brc1nc(-c2ccccc2)cs1.CC(C)N(C(=O)C1CCN(C#N)C1)c1nc(-c2ccccc2)cs1.CC(C)N(C(=O)C1CCN(C(=O)OC(C)(C)C)C1)c1nc(-c2ccccc2)cs1.CC(C)Nc1nc(-c2ccccc2)cs1 |
163,598,490 | CC(C)COC(=O)C(F)(F)c1ccc(Br)s1 |
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