CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
95,231,459 | Cn1c([C@@H]2CCCN2C(=O)c2ccsc2)nc2ccccc21 |
51,808,699 | CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cc3c(OC)cccc3[nH]2)CC1 |
156,176,985 | CC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3cc4c(Cl)ncnc4[nH]3)cc2)CC1 |
70,401,081 | CCCOC1CCC(C2(C3CCC(OCCC)CC3)CCCC[C@]23CC2(CCCCC2)C3(Cl)Cl)CC1 |
44,445,740 | CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1 |
57,303,431 | NC[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)CC1O |
97,136,039 | C[C@H](O)c1ncc(Cl)cc1Br |
2,155,504 | Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc([N+](=O)[O-])cc2)SCC3)s1 |
158,803,388 | CCN(CC)[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(CN(Cc2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(CC)CC)cc2)c2ccc(F)c(F)c2)cc1)c1ccccc1.COC(=O)CC(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Cc1ccc(CN(Cc2ccc(CC(=O)[C@@H]3CCCN3C(=O)[C@H](CCc3ccccc3)CC(=O)OC)cc2)c2ccccc2)cc1.COC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(CN(Cc2ccc(CC(=O)[C@@H]... |
54,614,566 | Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)O3)cc1 |
137,354,895 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCCOCCCOCCCI)c1 |
101,875,354 | O=c1cc(-c2cccc(Br)c2)oc2cc(O)c(O)c(O)c12 |
166,012,303 | C#CC#Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C#CC#C)cc4)cc3)cc2)cc1 |
21,927,249 | CCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 |
125,765,976 | Cc1ccc(N2C(=O)[C@H](/C=N\NC(=O)COc3ccc(-c4ccccc4)cc3)C(=O)NC2=S)cc1 |
122,627,132 | O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2c1ccc1c2oc2ccccc21 |
35,656,116 | C[C@H](NC(=O)NC[C@@H](C)N1CCc2sccc2C1)c1ccccn1 |
10,560,546 | CC(C)(C)OC(=O)NCCCNCC#N |
1,011,061 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)no1 |
139,675,766 | O=C(CC1=C(O)CCn2c1nc1ccccc12)Nc1nccs1 |
97,945,712 | CCn1c([C@@H]2CCN(C(=O)Nc3ccc(C)cc3)C2)nc2cccnc21 |
170,385,629 | CC(C)(C(=O)c1ccc(SCCOCCCSCCSCC(CSCCCOCCSc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)SCCSCCCOCCSc2ccc(C(=O)C(C)(C)N3CCOCC3)cc2)cc1)N1CCOCC1 |
137,039,094 | c1cncc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)cc23)c1 |
155,092,476 | CN(C(=O)O)C1(COC(F)F)CC1 |
164,125,792 | c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)cc2)cc1.c1ccc(-c2ccccc2-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5sc6ccccc6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)cc1 |
156,343,602 | CCN(c1ccnc(Cl)c1)c1ncc(C(=O)O)s1 |
57,150,761 | NCCCCOCCOCC(OCCNc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 |
153,487,070 | CCCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCN2CCOCC2)C(=O)N[C@@H]([C@@H](C)O)C1=O |
126,085,053 | Cc1c(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 |
25,439,431 | COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1 |
87,109,191 | N#C/C(=C\CCC(F)(F)F)C(=O)O |
68,035,624 | COc1ccc(NC(=O)c2ccc(Cl)c(Nc3ncnc4cnc(N5CCCCC5)nc34)c2)cc1C(F)(F)F |
44,452,492 | CN(C)c1nc2ccccc2n2nc(-c3ccco3)nc12 |
21,302,698 | CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(Cc3ccccc3F)cc3c1N2CCCS3 |
89,997,005 | O=C1C(Oc2ccc(C3CC3)cc2)CCN1c1ccc(OCCN2CCCC2)c(Cl)c1 |
68,558,627 | Cc1ccnc(OC(=O)O)c1 |
95,932,412 | COc1ccccc1[C@@H]1CCN(C(=O)C2(O)Cc3ccccc3C2)C1 |
20,075,365 | O=C1C=CC(=O)N1.O=C1C=CC(=O)O1 |
952,567 | O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc2cccnc12 |
25,385,568 | COc1cccc2c1OCC(CN1CCC(n3nccc3NC(C)=O)CC1)=C2 |
163,910,481 | CCc1nc2c(nc1CC)N1c3ccccc3C3[IH]C3C1N2c1ccccc1 |
21,950,818 | COCCOCCOC(=O)c1ccc2c(=O)c3ccccc3sc2c1C(=O)OCCOCCOC |
168,860,270 | CCCCCCCCCCOC1=C(OO)C(=O)O[C@]1(CC(C)C)[C@@H](O)CO |
70,011,195 | O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1C(c1ccccc1)c1ccccc1F |
4,115,235 | O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cccc2ccccc12 |
126,265,937 | CCC[C@H](C)NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 |
171,086,080 | COc1cc(C(C)NC(=O)c2cc(N3CCN(C)CC3)ncc2C)cc(-c2cnn(C)c2)c1OC |
16,479,429 | Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1 |
137,053,952 | CCn1ccc(C(=O)Nc2cccc3nn4c(C5CCN(C(=O)O)CC5)cc(=O)[nH]c4c23)n1 |
2,034,282 | C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccco1 |
140,057,646 | CCCCCCN(C(=O)c1ccc(-c2ccc(O)cc2)cc1)c1ccc(OC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1 |
3,295,027 | COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
86,611,893 | CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(N3CCC(C(=O)O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC |
117,841,377 | c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1 |
121,022,809 | COc1ccc(CCC(=O)NCc2cccnc2-c2cnn(C)c2)c(OC)c1 |
88,896,437 | Cc1ccc2c(OCCCN=O)c(C)ccc2c1OCCCN |
166,663,635 | CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(-c5ncc(-c6ccccc6C)[nH]5)ccc3C)C4)cn2)CC1 |
164,074,249 | C=CNC1=NC=C(Br)C(C)C1 |
11,895,933 | C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)/C=C/c1c(F)cccc1Cl |
161,282,331 | C=Cc1ccc(C)c(Nc2ccc(F)cc2)c1.Cc1ccc(/C=C/c2cccnc2)cc1Nc1ccc(F)cc1.O=C(O)c1ccc(/C=C/c2cccnc2)cc1Nc1ccc(F)cc1 |
161,793,976 | C[Si](Cl)=[Ti+2].Cl.Cl.c1cc[cH-]c1.c1ccc2[cH-]ccc2c1 |
16,048,728 | CNC(=O)c1cn(C2CCCCC2)c2nc(NCCN3CCOCC3)ncc2c1=O |
70,556,170 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)C(=O)O |
141,704,945 | CCO[Si](C)(CCCCCCC[Si](O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC |
35,763,135 | CCn1cc(C(=O)NCc2cccnc2)c(C)n1 |
45,490,171 | COC(=O)c1sc2nc(C)cc(C)c2c1/N=C/c1ccc([N+](=O)[O-])cc1 |
138,581,749 | c1ccc(-c2ccc(N(c3ccc4c(c3)Oc3c(ccc5c3-c3ccccc3C53c5ccccc5-c5ccccc53)O4)c3ccc(-c4ccccc4)cc3-c3ccccc3)cc2)cc1 |
60,051,942 | CNCCC[C@H](CN=[N+]=[N-])NC |
99,985,958 | O=C(Nc1cccs1)N1CCS[C@@H]1c1ccc(Cl)c(Cl)c1 |
169,799,578 | CC(C)(C)C1=CC2C3=CC4C(C=C3N3C5C=c6ccccc6=CC5C(=C1)C23)c1cc(C(C)(C)C)cc2c1N4C1C=c3ccccc3=CC21 |
146,266,382 | COCc1nnc(-c2cncc(-c3nc(NCc4ccccn4)c4c(-c5ccccc5)cccc4n3)c2)o1 |
141,010,447 | O=C(c1sc2ccccc2c1Cl)N(c1ccccc1)c1ccc(O)c(O)c1 |
162,737,883 | COC(=O)c1ccc2nc(CN3CCN(c4ccc5ncn(Cc6ccccc6)c5n4)CC3)n(C[C@@H]3CCO3)c2c1 |
168,974,849 | O=C(O)C1CCN(c2nc(COCC(F)(F)F)cnc2-c2cnc3occc3c2)CC1 |
156,198,826 | Nc1nc(C2CN(C(=O)O)C2)ns1 |
71,196,516 | CCC(=O)NCCOc1ccc2ncnc(N)c2c1 |
97,212,250 | O=C1C[C@@H](C(=O)Nc2n[nH]c(-c3cccs3)n2)c2ccccc2N1 |
163,973,869 | Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(CCC(=O)N5CCOCC5)ccc4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(CCC(C)(C)C)ccc4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)... |
159,570,744 | Nc1cc([N+](=O)[O-])cc(C(=O)O)c1O.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O |
129,427,619 | C[C@H]1[C@H](C)CCC[C@@H]1NS(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(Cl)c2Cl)c1 |
121,363,378 | CCc1cc(-c2ncco2)c(OC)cc1NC(=O)C(CC(C)C)N(C(=O)O)C(C)(C)C |
169,207,168 | COC(=O)c1c(N)c2ccc(OC(F)(F)F)cc2n(-c2ccc([C@@H](C)O)cc2)c1=O |
28,138,353 | C[C@@H]1[C@H](C)CCC[C@H]1N1CN=C(NC#N)NC1 |
17,975,041 | NCc1ccc(CN)[nH]1 |
88,730,716 | CCOC(=O)/C(=C\C=C\C=C(\C)c1ccccc1)C(=O)O |
49,935,124 | Cc1ccc(NCc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1Cl |
169,997,242 | COC(=O)c1cnc(N/N=C(C=O)\C(=N/N(C)c2nc(-c3ccccc3)cs2)c2ccccc2)s1 |
1,974,035 | NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 |
157,515,470 | O=C(O)/C=C/C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CCC(=O)O |
52,454,023 | CCNC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C |
89,562,618 | C[C@@H]1[C@@H](C)C(C)(C)[C@@H](C)C[C@H]1Nc1cnn(Cc2ccncn2)c(=O)c1Br |
163,868,227 | [H]/N=C(\N[N+](=O)[O-])N1CC2=CC=CCC2C(c2ccccc2)N1 |
2,977,480 | COC(=O)c1c(NC(C)=O)sc(C(=O)N2CCCC2)c1C |
131,787,698 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
22,710,840 | COC(=O)CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)C1CC=C(c2ccncc2)CC1 |
170,441,955 | COC(=O)C(C)Cc1ccc(CC(N)=O)cc1 |
131,756,835 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
169,879,548 | CC(=O)NC1C(OCCCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C |
121,338,472 | CC(C)N1CC[C@@H](NC(=O)c2cn(C)c(=O)c3[nH]ccc23)[C@@H](F)C1 |
166,057,705 | C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CO)cccc3C(C)C)c3nc(-c4c(F)ccc5ccoc45)c(F)cc23)[C@@H](C)C1 |
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