CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,712,641 | CC[C@H](C(=O)N1CCOCC1)N1CC[C@H](N)C1=O |
170,308,766 | Cc1cccc(NC(=O)Nc2ccc(-c3cc(C)ccc3S(=O)(=O)O)cc2)c1 |
88,302,534 | CCCc1ccc(C2CCC(C(=O)OC3CCC(CC/C=C/C=C(F)C#N)CC3)CC2)cc1 |
68,725,710 | C=CCc1c(N)ccc(N2CCCCC2=O)c1C |
70,081,962 | CCCCCCCC/C=C\CCCCCCCCOC(C)N1CCN(C2=Nc3ccccc3Oc3ccc(S(=O)(=O)C(F)(F)F)cc32)CC1 |
87,820,594 | CCCCCC1=C(c2cccc(CCCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH3-].[CH3-].[Ni+2] |
160,036,374 | CCC(CC(C)C)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)NC(C(=O)NC(C(=O)CCCCNCCCCNCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.CCC(CC(C)C)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)NC(C(=O)NC(C(=O)OCC(... |
92,658,406 | COc1ccc(Cl)cc1/C=N\NCc1ccc(OC)c(OC)c1 |
68,299,320 | CS(=O)(=O)c1ccc(-c2ccsc2)c(F)c1 |
158,349,114 | C.Nc1ccc2cc(S(O)(O)O)c(/N=N/c3cc(OCCO)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)cc3OCCO)c(O)c2c1.Nc1ccc2cc(S(O)(O)O)c(/N=N/c3cc(OCCO)c(/N=N/c4cc(C(=O)O)ccc4C(=O)O)cc3OCCO)c(O)c2c1.Nc1ccc2cc(S(O)(O)O)c(/N=N/c3cc(OCCO)c(/N=N/c4ccc(C(=O)O)cc4)cc3OCCO)c(O)c2c1 |
89,032,085 | O=C[C@H](CCC(=O)OCc1ccccc1)NC(=O)O |
160,299,594 | CCCC(=O)N1CCC(c2ccnc(C(F)(F)F)c2)CC1 |
129,567,657 | Cc1cc(N2CC[C@@H](Cc3cc(-c4nccn4C)ncn3)C2)ncn1 |
49,835,589 | COc1cccc2c1OC(CNCC1(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC1)CN2 |
157,455,915 | COCCOCC(=O)NCCCC[C@H](C)C(=O)Nc1ccc(CO)cc1 |
20,790,770 | CCC(Oc1ccccn1)c1nc(C)cc2c1c(=O)cc(Nc1ccccc1)n2-c1ccccc1 |
154,110,350 | CN1CCNCC1(CCCO)CCCO |
70,842,381 | CCC(C)CC(C)(CC)C(=O)N(Cc1ccccc1)Cc1ccccc1 |
140,921,273 | Cc1c(-c2cc(NC(=O)OC(C)(C)C)c3cnc(NC(=O)[C@H]4C[C@@H]4CC#N)cc3c2)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
163,898,331 | c1ccc(-c2ccc(-c3nc(-c4cccc5oc6cc7c(cc6c45)c4ccccc4n7-c4ccccc4)nc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1 |
25,799,154 | Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)O)N[C@H]3c2ccccc2O)c1 |
22,896,466 | CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncnc(NC(CCc3ccccc3)C(=O)O)n2)C(=O)O)cc1 |
160,257,875 | CC1(C)CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CCN1CCN(C(=O)c2ccc(C)nc2)CC1.CCN1CCN(C(=O)c2ccc(N)nc2)CC1.CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CCOC(=O)c1ccc(C)nc1.CCOC(=O)c1ccc(N)nc1.Cc1ccc(C(=O)O)cn1 |
134,797,340 | Cc1ccc(Nc2ccnc(N3CCCC3C(=O)N3CCC(Cc4ccccc4)CC3)n2)cc1 |
46,878,851 | CC(C)(Oc1ccc(/C(=N\OCCCCCCCCCCO/N=C(/c2ccc(Cl)cc2)c2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(Cl)cc2)cc1)C(=O)O |
88,956,618 | CCCCOc1c(-c2cccc(C=O)c2)cccc1C(C)(C)C |
18,387,012 | NCCN.O=C(O)C(O)C(O)C(=O)O |
126,270,480 | COc1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCC(=O)Nc3cc(C)ccc3C)c(OC)c2)cc1 |
118,978,220 | C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC[C@@H](CCc1ccccc1)NC(=O)CN1CCOCC1 |
92,254,151 | CO[C@@H]1O[C@@H](CO)[C@H]2OC(=O)N[C@@H]2[C@H]1O |
163,817,462 | CC(O)C1C=CC(O)C2C(=O)C3C(O)[C@]4(O)C(O)C(C(=O)O)=C(O)C[C@@H]4C[C@@H]3CC12 |
154,385,412 | CCCCCc1cc(C(CCCCC)C(=O)O)ccc1O |
148,085,508 | CC(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)CC1 |
143,452,145 | CC(C)OC(=O)CCc1cc(N)ccc1Cl |
75,491,910 | CSCC[C@@H]1NC(=O)c2cc(NC(=O)Cn3nnc4ccccc4c3=O)ccc2NC1=O |
132,258,976 | Fc1cc(COc2cnc(C3CC3)nc2)ccc1-c1noc(C(F)(F)F)n1 |
95,221,833 | CCOC(=O)c1ccc(NC(=O)N2CC[C@@]3(CCCNC3)C2)cc1 |
70,789,065 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC |
16,222,120 | c1cncc(CCNc2nc(-c3cccc4[nH]ccc34)cc(N3CCOCC3)n2)c1 |
140,503,345 | O=C(CCC(=O)c1[nH]c(=S)nc2nc[nH]c12)c1[nH]c(=S)nc2nc[nH]c12 |
69,443,364 | COc1cccc(C(=O)N2CC3CC2CN3C2N(C)C(=O)C=CN2c2ccncc2)c1 |
130,373,257 | CCCCCCCCOc1cccc(C[C@@H](C)CN)c1 |
69,901,245 | Fc1ccc(-c2nc[nH]c2-c2cccc(Nc3ccccc3)n2)cc1.c1cncnc1 |
71,375,504 | COc1cc(COc2ccc(C=O)cc2)cc(OC)c1OC |
168,753,874 | CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2sc3c(c2N4c2ccccc2)CCCC3)c2ccc(C(C)(C)C)cc2-c2cccc3c2oc2ccccc23)cc1 |
160,166,645 | CCOC(=O)Cc1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12.CCOC(=O)Cc1nsc2ccc(N)cc12.CN(C)c1nc(C(F)(F)F)cc(=O)o1 |
124,980,525 | Cc1nccn1CC(=O)N1CCCC[C@@H]1c1ccn2nccc2n1 |
140,960,311 | COc1ccncc1-c1cc(OC)c2cnn(-c3cc(=O)[nH][s+]3[O-])c2c1 |
167,368,349 | CN(c1cnc(-c2ccc(-c3cnn(-c4ccncc4)c3)cc2O)cn1)[C@@H]1CC2CCC(N2)[C@@H]1F |
44,352,823 | Cc1cc(-c2c(F)cc3/c(=N/CCCN(C)C)ccn(C4CC4)c3c2F)cc(C)n1 |
659,337 | CCOC(=O)c1c(C)n(CC(O)c2ccccc2)c2ccc(O)cc12 |
88,454,051 | CC(O)C(=O)OC(=O)/C=C/C(=O)OC(=O)C(C)O |
59,108,840 | CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CS(C)(=O)=O)CC3)c(F)c2)C(=O)O1 |
68,022,613 | C1=CC2c3ccc4c(c3N(c3cccc(-c5ccccc5)n3)C2C=C1)c1ccccc1n4-c1ccccc1 |
2,948,062 | O=C(CCc1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1 |
98,167,030 | CN(C(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)c1ccccc1 |
170,245,737 | COC/C(=C(/N)COc1ccc(Cl)c2c1C(CN1CCCC1=O)N(C(=O)C1CCCCC1C(=O)O)CC2)N(C)N |
143,141,630 | CC(C)Nc1cc(-c2c[nH]c(C(=O)NCCOCOP(=O)(O)O)c2)c(Cl)cn1.Clc1ccccc1 |
60,681,333 | CN(Cc1ccccc1F)S(C)(=O)=O |
146,874,774 | CCC/C(=N\OS(=O)(=O)c1ccc(C)cc1)Sc1ccccc1 |
129,104,508 | CC/C=N/Nc1ccc(C2=NNC(=O)CC2C)cc1 |
141,967,743 | CC(=O)CCc1c[nH]c2ccccc12.NC(=O)CCCc1ccccc1 |
170,213,231 | CC[C@@]1(CO)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)[C@@H](F)[C@@H]1C |
161,221,319 | C.CC.CF.COC(=O)CCC(CC(=O)Cc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)C)C2)c1C(F)(F)F.COC(=O)CCC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)(C)C)C2)c1C(F)(F)F.COC(=O)CCC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)(C)C)C2)c1I.Cc1ccc(CC(=O)CC(CCC(=O)O)c2noc(C3CC(CC(C)(C)C)C3)c2C(F)(F)F)c(Cl)c1.Cc1ccc(N)c(Cl)c1 |
345,442 | CCCCn1nnc2c(N3CCCC3C(=O)O)nc(N)nc21 |
96,406,814 | Cc1nn(-c2ccccc2)c(=O)n1CC(=O)NCc1noc([C@@H]2CCCO2)n1 |
69,636,187 | C=CCc1c(O)ccc(-c2ccc(O)c(CC=C)c2CC=C)c1CC=C |
50,801,899 | CN(C)S(=O)(=O)c1ccc2c(c1)cc(C(=O)NCCN1CCCC1)n2Cc1ccccc1 |
138,476,160 | c1ccc(-c2ccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)cc2)cc1 |
57,928,511 | NC(=O)c1cnc(N)c([N+](=O)[O-])c1NC1C2CC3CC(C2)CC1C3 |
2,557,872 | O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(OC(F)F)c(Cl)c1 |
57,065,998 | CCC(Oc1ccccc1C(=O)NCCc1ccc(O)cc1)C(C)OC |
122,581,684 | CCN(CC)CCOc1ccc(C(=O)N[C@@H](CO)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 |
90,002,664 | CC(C)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21 |
90,451,655 | C[C@@H](C(=O)OCc1ccccc1)[C@H]1COC(=O)N1 |
145,434,591 | CC1Cc2nn3c(c2CN1C(=O)Nc1cc(Cl)c(F)cc1F)C(=O)N(C)OC(C=O)(CN(C)CC(F)F)C3 |
1,294,173 | CN(c1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 |
65,711,231 | Cc1nc(CC2CC2)oc1C(=O)O |
97,382,318 | Cc1oncc1C(=O)NCc1cc(=O)n2c(n1)CN(Cc1cnn(C)c1)CCC2 |
21,966,208 | C=C(C)C(=O)OCCCCCCCCCCO |
38,638,297 | Cc1ccc(-c2nc(CSCCN3C(=O)NC(C)(C)C3=O)co2)cc1 |
59,463,793 | CN(C)S(=O)(=O)c1ccc[n+](N)c1 |
169,626,682 | CN(Cc1cnc(N)s1)/N=C\c1c(C=O)n(C)c2nc([S+](C)[O-])sc12 |
20,803,080 | O=C(c1ccc(COC(=O)N2CCCc3[nH]cnc3CC2)cc1)C1CC1 |
81,225,349 | O=C(O)c1cnccc1OCC1CC1 |
155,059,617 | Nc1ccnc(=S)[nH]1.O=c1cc[nH]c(=S)[nH]1 |
88,341,708 | CCC(c1cccs1)[N+]1(N2CCOCC2)CC(Cc2ccccc2)OC1=O |
95,569,938 | COc1cccc(C(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)c1 |
25,672,142 | Cc1cc(C(=O)N(C)CCOc2ccccc2C)c2cnn(Cc3cccs3)c2n1 |
170,090,912 | Oc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCCN4C5CC6CC4CC(C5)O6)nc3c2F)c2ccccc2c1 |
56,703,987 | CN1C[C@@H](N)C[C@H]1C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1 |
21,875,175 | Cc1nccc2sncc12 |
92,887,495 | COc1ccc(NC(=O)[C@@H](C)n2c(=O)c(C(F)(F)F)nc3cc(C)c(C)cc32)cc1OC |
166,725,581 | Nc1c(Br)cc(-c2cc(Br)c(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3NC(=O)C(F)(F)F)c(Br)c2)cc1Br |
87,723,260 | C[C@H]1O[C@@](N)(n2cnc3c(N(C)/C=C/CCN)ncnc32)[C@@H](F)[C@@H]1O |
88,173,061 | C.OC(CCS)C(O)CCS |
134,544,928 | c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccnc(-c4ccc5c(c4)c4ccncc4n5-c4ccccc4)n3)c2)cc1 |
24,747,509 | COc1ccc(NC(=O)[C@@H]2CC=C[C@@H]3CCN(C4CCCCC4)C(=O)[C@@H]32)cc1 |
159,453,932 | C.CC(=O)NC1[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)CC(COS(=O)(=O)O)O[C@@H]1C.CC1C[C@H](O)C(COS(=O)(=O)O)O[C@@H]1C.CC1[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)CC(CO)O[C@@H]1C.CO[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O.N#CO.N#CO |
89,371,196 | COCCSC(=O)C(C)(C)CCOC1CCC1 |
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