CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
47,323,048 | O=C(CNC(=O)NCC1CC1)Nc1ccc(Br)cc1 |
147,663,790 | CC(=O)C1CCCN1C(=O)N[C@@H](CCCN=C(N)N)c1nc([C@@H](N)CCCCN)no1 |
164,008,420 | CC1CC(=O)N(CCOC(C)(C)OCCN2C(=O)CC(S)C2=O)C1=O |
143,222,951 | CC.CC=O.CCC=O.CNOC(=O)CC(C)Oc1ccc(O)cc1 |
94,337,744 | C[C@@H](COc1ccc(F)cc1)NC(=O)NCCNc1ncccn1 |
142,746,865 | N#CCCOP(=O)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CNC(c1ccccc1)(c1ccccc1)c1ccccc1 |
339,902 | COc1cccc(C(Nc2ncccn2)c2cc3c(cc2O)OCO3)c1O |
137,238,395 | COc1cc2c(=O)[nH]cnc2cc1OC[C@@H](O)CN1CCOCC1 |
24,903,952 | Nc1cnc(Cl)nc1NC1CC1 |
163,487,716 | [H]/N=C/C[C@H](C[C@H](C)C1CC1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2 |
140,053,935 | Nc1ccccc1COC(=O)N[C@H]1CCC(=O)OC1=O |
66,726,794 | N[C@H]1C[C@@H]2C[C@H]1N(Cc1ccccc1)C2 |
156,347,618 | CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C(C)(C)N)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
70,033,508 | CSC1=CC23ONCC2S(C)(C)CC3C(C(N)=O)=C1 |
68,041,149 | Oc1ccc(CNC2CCC(Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1 |
141,451,373 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)N(CCO)CC(C)C)cc3)nc2N1C1CCCC1 |
125,684,787 | Cc1cc(OC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)c2ccc(Br)cc2C1=O |
67,114,463 | CNS(=O)(=O)Cc1ccc(Nc2nccc(-c3ccc(OCC4CC4)c(C#N)c3)n2)cc1 |
22,759,775 | CCCCCCCCCCCCCCCCCCCCCCC(=S)OCCn1c(=O)n(CCOC(=S)CCCCCCCCCCCCCCCCCCCCCC)c(=O)n(CCOC(=S)CCCCCCCCCCCCCCCCCCCCCC)c1=O |
86,595,743 | CC(C)n1nc(-c2sc(NC(=O)c3ccc(CCl)cc3)nc2-c2ccccc2)ccc1=O |
140,039,543 | C[C@]1(O)[C@H](O)[C@@H](CO)C[C@H]1n1ccc2c(N)ncnc21 |
93,625,889 | N#CC1=C(N)Oc2c(ccc3[nH]ccc23)[C@@H]1c1cccnc1 |
163,943,418 | C[C@@H](I)c1ccc(F)cc1-n1cccn1 |
155,109,676 | Cc1cc(C)c(S(=O)(=O)c2ccc(CNC(=O)c3cc4c([nH]3)CC3(CCCCCCCCCCC3)NC4)cc2)c(C)c1 |
169,873,024 | CCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@]5(O)C(=O)[C@@H](C)C[C@H]5[C@@]4(O1)[C@H](C)[C@@H](C)[C@]3(C(C)C)O2 |
7,502,815 | O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NC[C@H]1CCCO1 |
589,897 | COc1cccc(C(O)Cc2nc3ccccc3n2C)c1OC |
1,310,455 | O=C(OCc1ccccc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
163,458,933 | CC1CC=CC2=C1OCN(c1ccc(CC3=CCC(N4COc5ccccc5C4)C=C3)cc1)C2 |
100,645,999 | Cc1coc(C)c1C(=O)N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 |
126,002,652 | Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2c3ccccc3c(C)c3ccccc23)c1 |
21,348,351 | CCCCCCCCON1C(C)(C)CC(N(CCCCCCN(c2nc(N(CCCC)CCCC)nc(N(CCCC)C3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)n2)C2CC(C)(C)N(OCCCCCCCC)C(C)(C)C2)c2nc(N(C)CCCC)nc(N(C)C3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)n2)CC1(C)C |
26,143,098 | COc1ccccc1CCN[C@H]1CCc2c(c(C(=O)N3CCCCCC3)nn2C)C1 |
15,703,988 | CC(C)N1CCN(C(=O)c2ccc(OC(=O)C=C3c4ccccc4-c4ccccc43)cc2)CC1 |
143,901,065 | CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN(C)C(=O)NC(C)(C=O)c2ccc(OC(C)C)cc2)cc1 |
58,106,194 | [H]/N=C/C(C#N)=C/N=N/c1cnc(NC(=O)CCCC(=O)Nc2nc(N)c(/N=N/c3c(C#N)cnn3-c3ncccn3)c(N)n2)nc1 |
139,336,203 | CC1(C)Cc2c3c(cc(-c4ccn[nH]4)c2O1)-c1cc(=O)c(C(=O)O)cn1CC3 |
22,254,548 | CC(CC(C)(C)C)Oc1cccc2ccc(NCCCO)nc12 |
91,837,578 | c1cc2n(c1)CCN(Cc1cc(-c3ccncc3)no1)C2 |
125,437,707 | CC[C@@H](NC(=O)N(C)CC1CCN(CCO)CC1)c1cccnc1 |
146,338,156 | O=C1COc2ccc3nc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc2n1-3 |
160,014,825 | Cc1cc(-c2nnc(-c3ccc(C(=O)O)c(C)c3)nn2)ccc1C(=O)O.O=C(O)C1=CCC(/C=N/c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc(/N=C/c7ccc(C(=O)O)cc7)cc6)cc5)nn4)cc3)cc2)C=C1 |
67,907,735 | CCCCc1nc(C)c(C(=O)NCC(=O)OCC)n1Cc1ccc2c(-c3ccccc3C(=O)OC)oc(Br)c2c1 |
68,313,818 | COc1ccc(C(=O)/C=C/c2ccc(OC(C)C)cc2OC(C)C)c(OC)c1C |
68,846,061 | CC(=O)N1C(=O)/C(=C(/Cl)c2ccc[nH]2)c2ccc(Cl)cc21 |
17,019,593 | COc1cccc2cc(-c3nnc(SCC(=O)Nc4c(F)cccc4F)n3C)oc12 |
23,823,688 | O=[N+]([O-])c1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 |
158,723,787 | CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4)no3)n2)cc1.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P |
45,115,581 | Fc1ccccc1CNC(=S)Nc1ccncc1 |
140,639,681 | CC(C)(P(Cc1ccccc1)Cc1ccccc1)P(Cc1ccccc1)Cc1ccccc1 |
137,084,866 | Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC(C)C)S2)c(C)c1 |
151,320,003 | NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)c1ccccc1)c1ccccc1)C(N)=O |
142,674,117 | CC(=O)N1CCC(C)(C)c2ccc(F)cc21 |
140,205,707 | CCCC=C(O[Si](CC)(CC)CC)c1ccccc1 |
45,921,418 | Cc1cccc(C)c1N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O |
145,039,062 | CN1CN=C(c2nc3c(-c4cccs4)nccc3[nH]2)c2c1ncc(-c1cncc(NC(=O)C3CCCCC3)c1)c2F |
166,698,456 | NC(=O)CC1=C(Cc2ccccn2)NCN1Cc1cccc(O)c1 |
126,135,776 | COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NCC(C)C)cc2)c2cccc(Cl)c2)cc1 |
121,544,456 | CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C)n2)CC12CCCCC2 |
153,778,453 | COc1ccc(C(F)(F)F)cc1Nc1nnc(-c2ccccc2)c2ccccc12 |
19,752,346 | CCCCc1nc(SC)c(C(=O)OCC)n1Cc1ccc(-c2nc3ccccn3c2-c2nn[nH]n2)cc1 |
73,775,570 | Cc1nnc(CC2C=C(c3ccc(Cl)cc3)c3cc(-c4c(C)noc4C)ccc3-n3c(C)nnc32)o1 |
22,317,404 | CCCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2 |
40,458,855 | CCOc1ccc(C(=O)CC[C@@H]2CCC(c3ccc(OCC)cc3)=CC2=O)cc1 |
41,738,256 | C[C@]1(NC(=O)CSc2nc(C3CC3)nc3ccccc23)CCS(=O)(=O)C1 |
155,560,697 | Cc1ccc(N2C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c3ccccc3)c3ccc(OCc4ccccc4)cc3)C2=O)cc1 |
95,898,373 | Cc1cnn(-c2ccc([C@@H](C)NC(=O)Cc3cc(C)on3)cc2F)c1 |
168,960,767 | Cc1ccc(C(=O)N2C[C@H]3[C@H](c4ccccc4)[C@@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)nc1 |
71,806,496 | COCC(=O)N1CCCc2ccc(NC(=O)c3cc(Br)cs3)cc21 |
131,055,866 | Cc1cc(O)cc(Cl)c1[N+](=O)[O-] |
129,953,055 | c1ccc(COc2cccc(C3CNC3)c2)cc1 |
125,749,707 | Cc1cc(C=Nc2sc3c(c2C#N)CCCC3)c(C)n1-c1ccc(Cl)c(Cl)c1 |
52,919,032 | Cc1cn(-c2cnc(C(=O)NCC3(c4ccc(F)cc4)CC3)cn2)cn1 |
156,788,520 | C=C(C#Cc1ccc(F)cc1)C(C)(O)CC(C)C |
24,277,163 | NC1CCN(CCCc2ccc(F)cc2)CC1 |
67,191,153 | CNCC(CC1CCC(F)(F)CC1)NC(=O)N1CCCC([C@@](O)(CCCNC(C)=O)c2cccc(F)c2F)C1 |
21,014,982 | CNc1ccc(C=C(C(=O)O)C(=O)O)cc1 |
144,538,679 | O=C(O)CCC(NC(=O)NO)C(=O)O.O=CCCCCCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 |
75,970,121 | CC(=O)NC(C)C(=O)NC(CCCCNC(C)=S)C(=O)NC(C)C(=O)O |
124,644,733 | O=C(N[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1)c1cccnc1 |
170,225,791 | CC1Cc2nc3c(c(-c4cc(C(N)=O)c(O)c5c4OCO5)cn3CC(=O)Nc3cc(N4CCOCC4)ncc3Cl)c(=O)n2C1 |
100,618,428 | CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(F)cc1 |
70,936,215 | CN1CCOCC(Cc2ccc([N+](=O)[O-])cc2)N(CC(=O)O)CCN(CC(=O)O)CC1 |
6,183,773 | CCNC(=S)N/N=C\c1cc(OCC)c(OCc2ccccc2Cl)cc1Br |
70,456,420 | Cc1nc(C#N)n2c(C)c(-c3ccccn3)[nH]c(=O)c12 |
86,615,784 | CC(N)Cn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 |
154,140,911 | Cc1ccc(NC(=O)Nc2cccc(O)c2)cc1O |
166,578,671 | C[Ge](C)(C)c1ccc(-c2ccccc2)nc1.Cc1ccc(-c2ccc3c(c2)oc2c(-c4cc(C(C)C)c(C)cn4)cccc23)cc1.[Ir] |
69,680,730 | C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC=C(Cl)C(O)[C@@]3(C)C[C@H](O)[C@@]12F |
170,140,427 | CC1(C)c2ccccc2-c2c(C3=C(N(c4ccccc4-c4ccccc4-c4ccccc4-c4ccccc4)c4ccccc4-c4cccc5c4sc4ccccc45)C=CCC3)cccc21 |
26,010,954 | COc1ccc(-c2ccc(CCC(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)o2)cc1 |
126,511,717 | O=C(O)N1CCC(N(Cc2ccon2)C2CC2)CC1 |
22,261,681 | CC(F)(F)c1cccc(C#N)c1 |
169,705,275 | CCNCCC(=O)Nc1c(C)[nH]c(C=C2C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C |
163,622,823 | CC(=O)NCC(C)C.CC(C)OCC1=CCN=C1.CC(C)Oc1cn[nH]c1 |
162,010,934 | Cc1ccc2ccccc2n1.Cc1cccc[n+]1[O-].Cc1ccccn1.Cc1cccnc1.Cc1ccncn1.Cc1ccnnc1.Cc1ccon1.Cc1cn[nH]c1.Cc1cnccn1.Cc1cncnc1.Cc1cscn1.Cc1nc2ccccc2s1.Cc1ncccn1.Cc1nccs1.Cc1nncs1.Cn1ccnc1 |
92,627,769 | CCOc1ccc([C@@H]2CCCN2C(=O)c2sc3nc[nH]c(=O)c3c2C)cc1 |
139,791,943 | CC(CCC(=O)NCC(=O)N/C(N)=N/CCCC(N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C |
161,661,630 | CCCCCCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O |
21,058,623 | COC(=O)C1=C(N(C)c2cccc(F)c2)CC(C(=O)OC)=C(N(C)c2cccc(F)c2)C1 |
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