CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,098,785 | CCCCCCCCCCCCCCCCCCNC(=O)C(C1CCCCC1)N(CCN(C)C)C(=O)CCCCCCCCCCCCCCCCC |
167,285,242 | COc1cc2c(-c3cnn4cc(N5CCC6CCN(C)CCCC6C5)cnc34)ccnc2cc1F |
99,670,751 | COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]3[C@@H]3C=C(C(=O)c4ccccc4)C=CN23)cc1Br |
155,883,490 | CCCOCCOc1ccc(C2CC(=O)NC(c3c(F)ccc(CNC(=O)C(C)C)c3Cl)N2)cn1 |
69,748,280 | CCC(OC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
1,074,657 | CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccccc1)Cc1cccnc1 |
164,918,427 | Cc1c([C@@H](I)Nc2ncnc3nc(Cl)c(N4CCN(C(C)C)CC4)cc23)cccc1C(F)(F)F |
31,939,635 | C[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCCO2 |
57,657,249 | CCc1nc2c(N)nc3cc(/C=C/C(=O)OC)ccc3c2n1CC(C)(C)O |
68,683,778 | COc1ccc([C@H]2CN(CC(=O)O)C(=O)C2C)cc1OC1CCCC1 |
125,877,462 | CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc1Cl |
161,203,641 | [H]/N=N\N=N\N(N(CCC)/N=N/N)N(/N=N/N=N/N)N(/N=N/N=N/N=N/[H])N(/N=N/N=N/N=N/N)N(/N=N/N=N/N=N/N=N/[H])N(/N=N/N=N/N=N/N=N/N)N(/N=N/N=N/N=N/N=N/N=N/[H])N(/N=N/N=N/N=N/N=N/N=N/N)N(/N=N/N=N/N=N/N=N/N=N/N=N/[H])N(/N=N/N=N/N=N/N=N/N=N/N=N/N)N(/N=N/N=N/N=N/N=N/N=N/N=N/N=N/[H])N(/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N)N(/N=N/N=N/N=N/N=N/N... |
70,342,959 | COc1nn(C)c(=O)n1-c1ccccc1Oc1cccc(C#C[Si](C)(C)C)c1 |
44,365,621 | C(=N/NC1=NCCCN1)\c1c2ccccc2c(/C=N/NC2=NCCCN2)c2ccccc12 |
125,131,864 | COc1ccccc1N1C[C@H](C(=O)NCc2nc(C(=O)O)cs2)CC1=O |
168,389,741 | c1ccc(-c2cc(-n3c4ccccc4c4c(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cccc43)cc3c2sc2ccccc23)cc1.c1ccc(-c2ccc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c8ccccc8n(-c8ccccc8)c67)cccc54)cc4c3sc3ccccc34)cc2)cc1.c1ccc(-n2c3ccccc3c3c(-c4ccc5c6ccccc6n(-c6cc(-c7ccc8oc9ccccc9c8c7)c7sc8ccccc8c7c6)c5c4)cccc32)cc1 |
88,941,057 | C/C1=C\C=C\[C@]2(CO)O[C@@]23C[C@H](OC(=O)N3)[C@@H](C)[C@@H]2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)C(CS)C2CC(=O)N(CCO)C2=O)CC(=O)N(C)c2cc(cc(CO)c2Cl)C1 |
57,342,336 | Cc1c(Cl)ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl |
145,117,171 | CN/C=C(\NC)c1ccccn1 |
70,713,653 | CC(C)CC(O)C1CCN(C(=O)c2coc(CN3CCOCC3)c2)CC1 |
32,064,715 | C[C@@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCC(c2ccccc2)CC1 |
170,292,310 | C#CP(=O)(Nc1ccc(C(=O)NC(C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)NCCCN(C(=O)c3ccc(C)cc3)C(c3oc4cc(CC)ccc4c(=O)c3Cc3ccccc3)C(C)C)cc2)C(C)C)cc1)OC(C)(C)COC(C)(C)C |
1,537,749 | C[C@H](C(=O)N(C1CCCCC1)C1CCCCC1)N1C(=O)c2ccccc2C1=O |
18,344,236 | CCCCCC1CCC(C2CCC(C3CCC(C(F)(F)Cc4cc(F)c(OC(F)F)c(F)c4)CC3)CC2)CC1 |
139,498,343 | CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 |
90,427,175 | CCCCC(C)C(C)(C)C(C)(C)O |
70,778,884 | COCCCN1CC2(CCC1=O)CCN(Cc1ccc(C)cc1)CC2 |
131,976,480 | C[C@@H]1CC[C@H](C)N1CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CCCC3)cc2)cc1S(=O)(=O)C(F)(F)F |
159,818,405 | CCCNc1cc(C(=O)OCC(C)OC(=O)N(CC)[C@H]2C[C@H](C)S(=O)(=O)c3sc(S(N)(=O)=O)cc32)cc(S(N)(=O)=O)c1Oc1ccccc1 |
72,100,809 | CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccsc2)C(=O)N(C)C1=O |
141,275,226 | COc1ccc(Oc2ccc3c(O)c(C(=O)O)ncc3c2)cc1 |
68,441,863 | CC(=O)Nc1c(-c2n[nH]c3c2CN(S(C)(=O)=O)C3)ccc2ccccc12 |
92,305,512 | CCCCN(C)C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 |
46,093,756 | CCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2ccccc2F)CC1 |
169,064,549 | CC1(c2ccccc2)c2ccccc2-c2c(N(c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c3cccc4ccccc34)cccc21 |
155,426,097 | [H]N=S1(=O)NC(C(C)C)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1 |
189,982 | CCCc1nnc(SCc2ccccc2Cl)o1.CCNc1nc(NCC)nc(SC)n1 |
13,995,827 | CCC(=O)/C(C)=C/C[C@@H](C)/C=C1\CN2CCC[C@H]2[C@@](C)(O)C1 |
141,132,468 | O=C(O)c1ccc(OCCOc2ccc(CC3SC(O)NC3O)cc2)cc1 |
59,874,991 | CC(=O)NC(Cc1ccc(O)cc1)C(O)NC(C(=O)NC(C)C(O)NC(CC(=O)O)C(O)Nc1ccc2c(C)cc(O)cc2c1)C(C)C |
156,480,973 | CCC(OC)(OC)SCCN1CCN(CCSOc2ccc(C(C)(C)c3ccc(O)cc3)cc2)CC1 |
126,724,274 | COc1cc(C(=O)O)cc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)O)c1 |
154,616,353 | CC(C)c1cccc(C(C)NC(=O)c2nc3cc4[nH][nH]c(-c5ccncc5)c4cc3n2)c1 |
11,608,398 | CC(COC(=O)NN)c1ccccc1[N+](=O)[O-] |
141,573,522 | CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)S)=C(CC3CCOCC3)CS[C@H]12)c1csc(N)n1 |
167,115,482 | COCCC1CSc2c(-c3cc(Cl)c(F)cc3F)c(C(F)(F)F)cc3c(N4CC(C)N(C)C(C)C4)nc(=O)n(c23)C1 |
142,069,729 | CCCN(C)C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(NOC)c1 |
17,984,153 | Cc1nc(-c2ccc(Cl)cc2)c(C)n1CCC=O |
152,295,973 | COc1cccc(C2OCc3cnc(C)c(O)c32)c1 |
160,113,666 | [C-]#[N+]/C(=C\c1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(/C=C(/C)C#N)s4)cc3)c3ccc(OCCCCCC)cc3)cc2)s1)OC=O |
99,789,737 | CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)NC1CCCCCCC1 |
159,847,696 | Cc1nc(C)c2nc(-c3cncc(C#N)c3)n(Cc3ccc(OC4CN5CCC4CC5)cc3F)c2n1.S |
59,510,088 | CCCCCCCCCCCCCCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccc3c(CCCCCCCCCCCCCCCCCC)cc(B4OC(C)(C)C(C)(C)O4)c4ccc1c2c34 |
156,776,043 | CC(C)(C)OC(=O)N1CCCC1C(=O)NNc1ccccn1 |
168,887,390 | Cc1nc2c(-c3ccc(F)cc3F)cc(C3CCOC(C(/C=N/C4CC4)=C/N)C3)nc2c(=O)n1C |
124,442,125 | Cc1cc(OCCn2cc(C#N)c3cc(Br)ccc32)ccc1Cl |
141,593,189 | CC(C)CCCCCCOC(=O)c1cccc(C(=O)OCCCCCCC(C)C)c1C(=O)O |
97,786,259 | NC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccc2cnccc12 |
86,800,965 | Cc1cc(=O)n(CCCN2CCCCC2)cc1[N+](=O)[O-] |
146,723,148 | CCN(C)C(O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1 |
18,955,671 | C=Cc1ccccc1.O=C1OC(=O)C2=C1CC2 |
240,042 | CCON=C(N)N |
141,043,417 | CCC(=CCCN(CC)CC)C(N)=O |
86,329,416 | C[C@H]1CN(Cc2ccc(Cl)nc2)CCN1C(=O)OC(C)(C)C |
71,405,745 | NC(=O)COc1ccc(CO)cc1F |
38,150,149 | COc1ccc(-c2noc(CN3CCC(C(=O)NC4CCCCC4)CC3)n2)cc1OC |
70,508,548 | CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)OCc4ccc5ccccc5c4)=C(C)CS[C@H]23)c2ccccc2)C(=O)C1=O |
59,838,218 | C=C(C)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 |
166,476,333 | CCOC(=O)N1Cc2c(N(CC(C)=O)[C@H](C)c3cccc(C(F)(F)F)c3C)nc3ncc(C)n3c2C1 |
14,427,964 | O=C1CCC(=O)C1Cc1ccccc1 |
154,338,852 | CCCCCCCCCCCCCCCCOc1ccc(C(=O)NC2=NN(CC(F)(F)F)C(=O)C2)cc1 |
70,006,261 | CO[C@H]1O[C@H](CBr)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
167,134,967 | CC(C)N1CC2CC[C@H]1C[C@@H](N)C2 |
19,025,961 | C=C(Cc1cccc2cccc(CC(=C)C(=O)O)c12)C(=O)O |
170,639,032 | CC.CNC(=O)C(CCC=O)N1C(=O)c2cccc(OCC(=O)NCCOCCOCCOCCOCCO)c2C1=O |
145,522,036 | C1=Cc2cccc(-c3cc4cc5sc(-c6cccc7ccsc67)cc5cc4s3)c2SC1 |
124,286,733 | COc1ccc(CN(C)[C@H]2CCN(Cc3ccccc3)C[C@@H]2C)nn1 |
132,242,650 | O=C(N[C@@H]1CCN(C(=O)CC2CCNCC2)C[C@@H]1CO)c1cc(C2CC2)on1 |
125,842,900 | C=CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(OCc2ccc(Cl)cc2Cl)cc1 |
57,910,863 | NCCNC(=O)c1cc2cc[nH]c(=O)c2c2cc3c(cc12)OCO3 |
163,544,587 | Nc1c(Br)cc2c(c1Br)COC2.Nc1ccc2c(c1)COC2 |
154,699,279 | C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C4CC4)c3)nn3cccc23)c1 |
93,988,400 | CCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1 |
97,163,996 | O=S(=O)(C[C@H]1CCCCN1)c1cc(Cl)ncn1 |
141,808,973 | Cc1cccc2c1CC1CC[C@H](CN)C21 |
139,935,842 | CCCCc1c(C(C)(C)CC(C)(C)C)cc(N2c3ccccc3NN2O)c(CN)c1CCCC |
28,689,931 | CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1N |
20,275 | CCCCCCCCCI |
131,964,236 | COc1cc(NC(C(=O)c2c[nH]c3c(C)cc(Cl)cc23)c2ccc(F)cc2OC)cc(OCCO)c1 |
143,278,994 | C=C(NCC)O/C(=N\C)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4ccc(Cl)nc4NC)CC3)[C@@H](C)C2)nc1N |
163,880,663 | CC(C)(C)c1cc(S(=O)(=O)Nc2cc(CI)cnc2C(=O)c2ccnc3c2C=CC3)ccc1Cl |
136,929,041 | CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1CF)Oc1ccccc1 |
124,715,885 | O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 |
125,947,790 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(Br)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C |
117,783,098 | CCCn1c(=O)c2c(n(C(O)c3ccc(C)cc3)c1=O)N(c1ccc(CCOP(OCCC#N)N(C(C)C)C(C)C)cc1)c1[nH]c(=O)n(C(=O)c3ccc(C)cc3)c(=O)c1C2 |
145,617,146 | Fc1ccccc1-c1cc(F)c(-c2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1 |
144,766,917 | CC.CF.COC(CO)CC(C)n1cnc2c(NI)ncnc21.OC1(O)CCCC1 |
42,556,194 | COc1ccc(Br)cc1[C@@H]1CC(=O)Nc2ccsc21 |
156,941,208 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
141,924,972 | COC(=O)C(CCSC)NC(=O)c1ccc(CN(CCc2ccc(F)cc2F)CCC(C)C)cc1-c1ccccc1C |
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