CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
66,840,901 | N[C@@H](CC(=O)O)C(=O)C1NC(=O)C(C(=O)[C@@H](N)CC(=O)O)NC1=O |
124,574,822 | Cc1nc(COc2cccc(C(=O)N3CCC[C@@H](C(=O)O)C3)c2)cs1 |
67,827,684 | CCOC(=O)OC1CCC2(CCCC2)N1 |
68,345,533 | CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCC(C(F)(F)F)CC3)ccc2o1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21 |
170,085,331 | CCN(C(C)(C)C)C1(CI)COC1 |
7,392,885 | CCCCC1=NN(C(=O)Cc2ccccc2)[C@](O)(C(F)(F)F)C1 |
164,716,660 | c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4sc(-c6ccccn6)c(-c6ccccn6)c45)cc3)nc(-c3ccccc3)n2)cc1 |
90,683,579 | COc1nc(C2C(C)CCC3NNC(Cl)C32)nc2c1CN(c1cc(C(C)C)ccc1C)CC2 |
9,579,832 | Cc1c(/C=N/NC(=O)c2cccc(F)c2)c2ccccc2n1C |
70,734,941 | Cc1cccc(-c2ncc(C(=O)NCc3sc(C)nc3C)c(=O)[nH]2)c1 |
154,672,131 | CCCN1CCC(CCN2CCC3(CC2)CN(CC)C3)CC1 |
20,550,208 | CNC(NCCSCc1nc[nH]c1C)=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 |
59,482,043 | CN(C)C1=NC2(CCCCC2)N=C(N)C1 |
100,483,408 | COc1ccc(S(=O)(=O)N(C)c2cc([N+](=O)[O-])ccc2C)cc1OC |
59,272,622 | Cc1c(C)n(CC(C)O)c2ccc(C(C)(C)C(=O)NC(C)(C)C)cc12 |
159,523,475 | COc1cc2ccc(Br)cc2cn1.COc1cc2ccc(C(=O)C3CCCN(CC4CC4)C3)cc2cn1 |
18,460,909 | N#CC1CCCN1C(=O)CNC1CCN(C(=O)C2CCCCC2)CC1 |
71,342,182 | CCCC(C)(C)C#CC(C)(C)CCC |
70,694,031 | C/C(=C\C(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@@]2(O)CC[C@@](O)(C(C)O)[C@@]12C)C(C)C |
71,117,188 | C[C@H]1CCCC(C)(C)[C@@H]1C(O)c1ccc(F)c(C#N)c1 |
167,489,279 | Cc1ccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)s1 |
93,183,239 | COCCCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)NC(C)C)CC1 |
155,438,355 | CC(C)Oc1cc2nn(C3CCOCC3)cc2cc1C(=O)O |
18,764,036 | CC(C)C/C=C(/CC(C)C)OP(=O)(O)O |
20,808,529 | CCCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(OCC)ccc4C3)CCC2C1 |
95,274,999 | C[C@H](Cn1cccn1)NCc1ccnc(-c2ccccc2)n1 |
134,392,891 | CC1(C)c2ccccc2-c2c1ccc1oc3cc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc3c21 |
58,269,525 | CC(N)(C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1)C(F)(F)F |
58,696,218 | CSc1ccc(C2CN(C)Cc3cc(OCC4CN(C5CC5)CCO4)ccc32)cc1 |
143,692,460 | CC.CC.CC.CC(C)C.CC(C)C(C)(C)C.CCC |
26,819,263 | CCCCCOc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 |
160,267,818 | CN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NS(=O)(=O)c4ccc(F)cc4F)cc2)C3)CC1.Cc1cccc(S(=O)(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)c1 |
95,834,326 | COc1ccc(C(=O)N2CCC[C@H](c3ccc(C(=O)N4CCCCC4)cn3)C2)cn1 |
18,979,545 | C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C3CCC(CCC(=O)Oc4ccc(C(=O)OC)cc4OC(=O)CCC4CCC(c5ccc(-c6ccc(OCCCCCCOC(=O)C=C)cc6)cc5)CC4)CC3)cc2)cc1 |
21,246,431 | CCCCOc1c/c(=N/C(=O)c2ccc(OC)cc2OC)cnn1-c1ccccc1 |
69,652,453 | CC(N)Cn1ncc(N)c1N(C)C |
21,260,476 | CC1(C)CN(c2ccc(O)cc2)CCC1NCCCc1ccccc1 |
59,190,864 | COC(=O)NCc1cccc(C(=O)Nc2ccc(CN(C)C)cc2)c1 |
86,694,381 | Nc1ccc(NC(=O)C2CCOCC2)c(C#Cc2ccccc2)n1 |
161,828,821 | NCCOc1cccc(N2N=CCCC2=O)c1 |
145,414,484 | CC.CCl.Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1 |
15,869,804 | Cc1cc(C(=O)O)c(C)c2c1S(=O)(=O)CCC2(C)C |
17,505,173 | O=S(=O)(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccccc1F |
146,213,799 | CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1Cl)C(=O)OCC |
157,902,222 | C.CS(=O)(=O)CCn1ncc(-c2c[nH]c3ccccc23)c1C(F)(F)F |
135,245,778 | CC1CCN(C[C@H]2CCC2COc2cc(C(F)(F)F)n(C)n2)CC1 |
68,734,608 | COc1cc(C=CC(=O)OC2=C(O)[C@@H]([C@@H](O)CO)OC2=O)cc(OC)c1O |
125,433,485 | CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(F)c(Cl)c1)c1cn(CCC(C)C)c3cccc(c13)N2 |
91,109,526 | CCOc1cc(CN2CCC(Nc3ncc(C(=O)Nc4ccc(Cl)cc4)c(C(F)(F)F)n3)CC2)ccc1Cl |
76,286,420 | Cc1ccc(F)c2c(=O)n(-c3cc(F)cc(F)c3)c([C@H](C)Nc3nc(N)nc(N)c3C#N)nc12 |
1,736,537 | Cc1cccc(/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c1 |
126,724,996 | C#CC[C@]1(C)CCc2c(C(N)=O)nn(-c3cc(C#C[C@]4(O)CCN(C)C4=O)ccn3)c2C1 |
18,926,632 | CCCCC(CC)Oc1nsnc1C1=CCCN(C)C1 |
169,306,349 | CCCCOc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCCOC)cc4)cc3)cc2)cc1 |
153,710,016 | CN1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1)C(=O)O |
167,004,848 | CN(CI)CC[C@@H]1CCCCC(C)(C)CC1 |
134,272,643 | CC(=O)C(C)(CCC1=C(C)C(=O)c2ccccc2C1=O)C(=O)O |
59,773,981 | Cc1ccc(C)c(C(C=O)C=O)c1.[U].[U].[W].[Y] |
53,562,759 | O=C(CNC(=O)c1ccc2c(c1)CCC2)Nc1nnc2ccccn12 |
53,199,481 | Cc1ccc(NC(=O)Cn2nc3n(Cc4cccs4)c(=O)c4sccc4n3c2=O)cc1F |
158,480,828 | Cc1ccccc1CCC(=S)CCCC(=O)N(C)[C@H](C(=O)O)C(C)C |
162,284,915 | CC1(C)c2ccccc2N(c2ccc(-c3ccc4[nH]c5ccccc5c4c3)cc2)c2ccccc21.CC1(C)c2ccccc2N(c2ccc3[nH]c4ccccc4c3c2)c2ccccc21.c1ccc(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1.c1ccc2c(c1)Oc1ccccc1N2c1ccc2[nH]c3ccccc3c2c1 |
122,479,722 | Cn1ccc2ccc(-c3ccc(-c4n[nH]nc4C#N)s3)cc21 |
59,811,104 | CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(N4CCCC4)n3)n[nH]c2-c2cccs2)cc1 |
139,824,372 | COC(=O)[C@H](c1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC[C@@H]2c2ccccc2)c1)C(C)(C)C |
67,514,377 | NC1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccc(-c6cncnc6)cc5n4)cc3F)cc2)C1 |
122,543,970 | CCCC(CCC)CN=[N+]=[N-] |
139,700,607 | C=C(C)Cc1cc(S(=O)(=O)c2ccc(OC(=O)c3ccccc3)c(CC(=C)C)c2)ccc1OC(=O)c1ccccc1 |
139,563,960 | C[C@H]1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Cl)cc1 |
141,706,327 | Cc1cc(-c2nnc3c4ccccc4c(OC=C4C=CC(C(=O)N5C[C@H]6C[C@@H]5CO6)=CN4)nn23)no1 |
169,248,574 | [CH2-]CC(C[CH2-])NC(=O)c1nnc(NC(=O)c2cccc(F)c2)s1.[U+2] |
167,669,768 | CC.CC.CC.CC.CC.Cc1nc2ccccc2nc1-c1ccccc1.Cn1c2ccccc2c2ccccc21.c1ccc(-c2ccccn2)cc1.c1ccc2c(c1)c1ccccc1c1ncccc21.c1ccc2c(c1)c1ccccc1c1nccnc21.c1ccc2c(c1)c1ccccc1c1ncncc21.c1ccc2c(c1)ccc1nccnc12 |
134,499,419 | COc1ccc([C@@H](CC(=O)O)c2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F |
46,936,847 | O=C(O)/C=C(\C(=O)O)[C@H](O)C(=O)O |
155,548,880 | O=c1c(O)c(-c2ccccc2)oc2cc3c(S(=O)(=O)O)cccc3cc12 |
145,790,233 | O=C1C=CC(=O)OC2(CNCCN2c2cc(Cl)c(F)c3ccoc23)O1 |
110,200,562 | O=C1CCN(C2CCC2)CCCC(c2nc(-c3cccnc3)no2)CCN1 |
159,307,394 | COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5cccc(NC(=O)C6CC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(NC(=O)C6CC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1 |
124,993,073 | Cc1cncc([C@H]2CCCN(C(=O)CN3CCN(CCO)CC3)C2)n1 |
165,031,740 | C1CC(NC2CCOCC2)CCO1.C1CCC(NC2CCCC2)C1.C1CCC(NC2CCCCO2)OC1.C1OCC1NC1COC1.C=CNC=C.CC(C)(C)NC(C)(C)C.CC(C)CNCC(C)C.CC(C)NC(C)C.CCC(C)NC.CCC(C)NC(C)CC.CCC(CC)NC(C)C.CCCCNC.CCCCNCCCC.CCCNC.CCCNCC.CCCNCCC.CCNC.CCNC(C)C.CN1CCC(NC2CCN(C)CC2)CC1.CNC.CNC(C)(C)C.CNC1CCN(C)CC1.CNC1COC1.O=C1C=CC(=O)N1 |
53,501,702 | O=C(NCc1cccs1)c1ccc(N2CCOC2=O)cc1 |
98,501,171 | O=C(CC(F)(F)F)N1CCN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 |
97,163,230 | Cc1nccnc1NC[C@H]1CCCN1 |
14,169,884 | COCCN(N)c1nc2cc(OC)ccc2o1 |
156,431,519 | CCCCNC(C)=C1NCCCN1 |
147,938,737 | C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCN(C)C3)c2n1 |
88,447,682 | C=CC(=O)NCCSc1ccc2oc3ccccc3c(=S)c2c1 |
141,587,722 | Nc1[nH]c(N(CCO)CCO)cc1-c1ccccc1 |
1,909,902 | CCN(CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO |
144,791,707 | CC(NCNC(=O)c1ccc(C#Cc2ccccc2)cc1)(C(=O)NO)C(C)(O)C(F)(F)F |
3,878,620 | Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(C(=O)c2ccccc2)c1 |
57,286,485 | CCCOCCC(=O)O[Si] |
169,932,333 | CCCN(Cc1ccc(N)cc1)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1 |
58,091,462 | CC[C@H]1OC(c2ccc(OC)[nH]2)[C@](C)(OCc2ccccc2)[C@@H]1C |
143,833,297 | CC1(F)CC=CC(F)=C1CNc1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2 |
155,098,538 | C[C@H](COCCN)NC(=O)O |
7,635,943 | O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 |
57,746,583 | c1ccc(N(c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc(-c3cccc4ccccc34)cc2)cc1 |
93,300,370 | Cc1ccccc1[C@@H](C)NC(=O)[C@H](C)Cl |
123,356,119 | Cc1ccc(-c2cc(F)c(C3CCC(C)S3)c(F)c2)cc1 |
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