CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,232,013 | CCC(Oc1ccc2c(c1)C(N)c1ccccc1O2)C(=O)O |
69,909,824 | O=C(CNC(=O)OCc1ccccc1)OCC(O)C(=O)OCc1ccccc1 |
54,110,749 | N#Cc1ccc(C(=O)CNc2ccc(C(=O)Cl)cc2[N+](=O)[O-])cc1 |
161,375,351 | CO[C@@H](C)[C@@H](CC(=O)OC(C)(C)C)C(=O)O.CO[C@@H](C)[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
155,694,261 | C=c1/c(=C(/N)N=C(C)C)ncn1-c1ccncc1.CCCC.CCCCc1ccc(CCO)cc1 |
97,325,992 | Cc1cc([C@](C)(O)CNS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c(C)o1 |
53,590,379 | COCCOc1c(C(C)=O)ccc(Cl)c1Cl |
147,988,840 | CC1C(=O)OC(=O)C1CCC1C(=O)OC(=O)C1C |
121,337,851 | N#Cc1nc(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c(-c4ccccc4)cccc32)nc2ccccc12 |
164,821,174 | c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(-c6cccc7sc8ccccc8c67)cc5)ccc43)ccc2c1 |
59,002,701 | CN1CCC(C(=O)Nc2ccc(-c3cc(C(F)(F)F)ccc3Cl)cc2)CC1 |
155,245,715 | Fc1cccc(COc2cccc(N3CCN(Cc4nc(-c5ccccc5)c(-c5ccccc5)[nH]4)CC3)c2)c1 |
125,426,577 | CC(C)[C@H](N)C[C@H](C)CC(=O)O |
126,094,767 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC |
129,117,401 | Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4COCC43)c12 |
155,189,152 | CC(=O)CCCCC1CC(C(C)C)C1 |
3,609,709 | O=C(C=Cc1ccc(Cl)cc1)Nc1ccc(/N=N/c2ccccc2)c(NC(=O)C=Cc2ccc(Cl)cc2)c1 |
10,100,075 | Cc1cc(OCC=C(c2ccc(-c3ccc(F)c(F)c3)cc2)c2ccc(-c3ccc(F)c(F)c3)cc2)ccc1OCC(=O)O |
137,654,628 | C[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)[C@H](c2ccccc2F)CO1 |
72,881,482 | CC(=O)c1[nH]c(C)c(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccccc2)C3)c1C |
140,558,132 | CCc1[nH]c(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2OCCF)nc1Cl |
166,035,387 | C=CCCCC1(CCCC=C)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3)cc21 |
144,569,335 | C.C.C=CC1=C(/C=C\C)C2(C(=C/C)/C(=C\CC)c3ccccc32)c2cc(C)ccc21 |
41,509,375 | CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)cc2)CC1=O |
163,720,450 | O=CCC[NH+]([O-])NCCc1ccc(F)cc1 |
117,752,323 | COC(=O)[C@@H](C)Cn1c(=O)nc(Nc2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O |
58,101,742 | CC(C)(C)N1CCC2(CCN(c3ccc(Cl)cc3)CC2)C1 |
55,275,962 | N[C@H](CO)c1ccsc1 |
139,637,780 | COc1ccc2c(c1CC(=O)NC1CN3CCC1CC3)CCC2 |
17,972,820 | [H]/N=C(\N)c1sccc1Br |
87,893,320 | Clc1c(Cl)c(Cl)c(C(C[Sb])c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl |
134,407,064 | C1=CC2=C(CC1)C1CCC=CC1C2(c1ccccc1)c1cccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc32)c1 |
166,117,944 | CC.CCCN1CCC(N(C)CC)CC1 |
10,248,523 | O=C(NCCN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1 |
147,075,360 | CSc1ccc(CCc2ccc3cc(-c4nn[nH]n4)oc3c2)cc1C(F)(F)F |
71,419,937 | CSc1cc(Cl)ncc1Br |
8,073,530 | CCCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2OC)ccc1Cl |
67,083,378 | CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1NC(=O)C(C)(C)C |
50,990,705 | O=C1OC(c2ccccc2)=N/C1=C/c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 |
57,461,181 | CC(C)(C)OC(=O)/C=C/c1cc(Cl)c(C#N)cc1F |
59,090,353 | Cc1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccccc1 |
68,012,053 | COC(=O)[C@H](CCP(=O)(O)C(O)c1cccc([N+](=O)[O-])c1)NC(=O)OCC1=CCCC=C1 |
140,242,588 | CCCCCC(=O)OC(C)COc1c2ccccc2c(OCC(C)OC(=O)CCCCC)c2cc(Br)ccc12 |
132,076,926 | CCOc1nc(N)c2nc(-c3cncc(F)c3)n(CC3=CCC(C)C=C3)c2n1 |
118,708,946 | N#Cc1c(Br)[nH]c2nc(N)nc(N3CCCC3)c12 |
139,889,448 | CON1N=C1c1cc(C(F)(F)F)c(I)cc1C(=O)Nc1cccc2c1CCN(C)C2 |
140,095,696 | COc1ccc(-c2cnn3c(C4CCCN(C(=O)CO)C4)ccnc23)cc1 |
54,001,950 | CN(C)c1ccc2c(c1)OC(=C(Cl)C(=O)O)C2=O |
8,554,722 | COC(=O)c1ccc(CN2CC=C(c3ccccc3)CC2)cc1 |
71,610,378 | CC(C)CCCC(C)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCC(C)C)OC(=O)CCCN(C)C |
100,587,590 | CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O |
155,286,541 | C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCC1CCC(F)(F)CC1 |
45,094,019 | CCOc1ccc2c(c1)CCN(C)CC2 |
94,798,740 | C#CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1 |
142,280,906 | C=CC(/C=C/C(=O)NC/C=C/CC(CC)CC)=C\N=C.CC |
118,391,220 | c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4ccc32)cc1 |
121,302,484 | CN(C)C/C=C/C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c3c(N)ncnc32)C1 |
126,575,692 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CCCN2CCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C |
152,406,720 | Cc1ccc(C2(N)C=C(N(C)C)NC(N3CCN(c4ccccn4)CC3)=N2)c(Br)c1 |
13,010,986 | Brc1cc2c(cc1I)CCC2 |
153,146,194 | C/C=C1/NCc2cc(F)c(OC)cc21 |
89,725,389 | CCN1CCCCC1.O=P(O)(O)P(=O)(O)O |
125,014,290 | Cc1cc(C)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)c(=O)n1 |
155,722,474 | C=C(Sc1cc(C(=O)O)cc(C2CCOC2)c1C)C(C)C.CC |
146,435,090 | COC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1=O |
67,970,064 | CC(=O)N1CCOc2ccc(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3NS(=O)(=O)c3cccs3)cc21 |
52,287,921 | CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1 |
70,059,036 | CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccn1)C(O)c1c(-c2ccccc2)c1=O |
162,052,171 | C.CC(=N[Si](C)(C)C)O[Si](C)(C)C.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O[Si](C)(C)C)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C |
163,389,298 | CC(C)(O)Cn1cc(-c2ccc(Cl)c(F)c2)c2ccc(Cl)nc21 |
66,751,155 | CC(C)Oc1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCOCC2)cc1 |
92,594,266 | COc1cc(C(=O)N2CCC(O)(Cn3ccc4nc(-c5ccncc5)ccc43)CC2)ccn1 |
86,677,917 | COCNC(=O)[C@@H](C)NC(=O)OC(C)(C)C |
92,212,134 | CCOC(=O)C1CCN(C(=O)C[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(C)C)CC1 |
127,038,443 | CCN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(C)c(F)c1 |
100,850,456 | Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)NC[C@H]1CCCN2CCCC[C@@H]12 |
118,098,429 | Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO)C2)cn1 |
145,044,390 | Cc1ccc(C(c2ccc(F)cc2)N2CCC3(CC2)CNCCO3)cc1 |
56,719,362 | COCc1cc(N2CCOc3c(O)cc(-c4ccc(C)s4)cc3C2)ncn1 |
157,102,345 | NC(=O)N(c1ccccc1)S(=O)(=O)Cc1ccccc1 |
18,941,864 | CCCC(=O)OCCC(CCC)SC(C)=O |
79,600,630 | OCc1nc(-c2cccc(F)c2)n[nH]1 |
46,899,674 | Nc1ccccc1CN1CC[C@H](O)C1 |
121,494,213 | O=C(CN1CCC(C(=O)N2CCc3c(Cl)cccc3C2)CC1)NCC1NC(=O)C2COCCC2N1 |
168,862,341 | CCCCOC(=O)NCc1c(C)noc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cc1 |
126,693,524 | COc1cc(C=O)ccc1C(O)c1ccc(OCc2ccc(C(C)C)cc2)cc1 |
129,210,589 | C=C/C(F)=C\C=C(/C)C(NC(=O)c1ccc(/N=C(CC)/C(C=C)=C/C=C(\C)F)c(/N=C/CCCCC(=O)O)c1)C(C)C |
122,650,697 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3snnc3C)c2)n1 |
128,983,007 | C[C@@H]1CN(Cc2ccn[nH]2)C[C@H]1C(=O)N1CCOCC1 |
140,732,403 | COC(=O)/C=C/C(=O)OCC(CN1CCCC1=O)OC(=O)/C=C/C(=O)OC |
100,013,456 | Cc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 |
73,160,275 | CNC1CN(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)CC1CNC(=O)c1ccc(Cl)s1 |
88,813,781 | CN(C)C(=S)SSC(=S)N(C)C.Cc1ccccc1-c1ccccc1C |
145,144,987 | Clc1cccc2cc3c(cc12)-c1ccccc1C31c2ccccc2-c2ccccc21 |
6,080,190 | C(=N\Nc1ncnc2scc(-c3ccccc3)c12)\c1ccc2c(c1)OCCO2 |
144,098,497 | CC.CC(C)N1CCCC(C)(O)C1 |
21,264,664 | CCCCCCCCCCCCC(CCCCCCCCCCC)C(O)(S)S |
98,511,217 | COc1ccc2[nH]c3c(=O)n(/N=C\c4ccc(OC)c(CN5C[C@H]6C[C@@H](C5)c5cccc(=O)n5C6)c4)c(=O)[nH]c3c2c1 |
45,498,416 | Cc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(F)ccc4F)cnc23)cc1 |
141,309,488 | COC(=O)N(C)C1CCC(Oc2cccc(F)c2)CC1 |
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