CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,559,522 | CN1C(=O)CCC1=O.NN=S |
89,853,311 | O=C(O)c1ccc([C@H]2Nc3ccc(OC(F)(F)F)cc3[C@@H]3OCCC[C@H]23)cc1 |
73,353,986 | CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=C(Cl)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)CC1c1ccccc1[N+](=O)[O-] |
122,555,135 | CC(C)n1c(=O)c2ccc(Cl)cc2n1C(=O)O |
86,604,907 | CCOC(=O)[C@@H]1C[C@@H]2C[C@@H](Sc3cc4ccccc4cc3C(=O)OC)CC[C@H]2CN1C(=O)OC |
52,103,494 | Cc1ccc2c(=O)cc(CSCC(=O)NCc3ccccc3)[nH]c2c1 |
126,273,279 | COc1cc(CNc2cccc(Cl)c2C)cc(I)c1OCC(=O)Nc1cccc(C)c1 |
68,220,843 | CSC(C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O)CCC45CC35CCC21C)C(C)(C)O |
157,695,766 | Cc1cc(C)c(-c2ccc3c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc6c7ccccc7c7cccc(c5c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4c4cccc2c34)c76)c(C)c1.Cc1cccc(C)c1-c1ccc2c(c1)c1cccc3c4c(-c5ccccc5-c5ccccc5)c5c6cccc7cccc(c5c(-c5ccccc5-c5ccccc5)c4cc2c13)c76.Cc1cccc(C)c1-c1ccc2c3c(-c4ccccc4-c4ccccc4)c4c(cc5c6ccccc6c6cccc4c65)c(-c4ccccc4-c4ccccc... |
95,115,489 | Cn1ncc(N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1=O |
6,552,251 | COc1ccc2ccccc2c1/C=N\N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2C12CC2 |
100,793,412 | CCCCn1c(CCc2ccccc2)ccc1C(=O)NN |
142,258,000 | NC(=O)N1C=CN2C=CN=CC2=C1 |
58,705,795 | C[C@@H]1CC[C@@H](C=O)N1C=O |
15,646,083 | SCc1ccon1 |
117,660,214 | COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7N(C(=O)OC(C)(C)C)C[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1 |
142,392,792 | CC.CNCCN1CCc2nc(Nc3ncc(F)c(-c4ccn5cnc(C(C)C)c5c4)n3)ccc2C1 |
88,094,100 | CCC(=O)Oc1cc(Br)c(Oc2ccc(OC)c(I)c2)c(Br)c1C |
164,528,499 | CC12CCC(C)(CC1)c1cc3c4c5c6c(c7c8c9c(c(C#N)cc8n(c3cc1C2=O)c47)C1CC2CC(C1)CC9C2)CCc1cc(C(C)(C)C)cc(c1-6)CC5 |
79,154,385 | CN(C)C(=O)N1CCN(c2cccc(N)c2)CC1 |
129,018,968 | COC(=O)NCC(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4c(-c5cnc(C6C=CCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)csc34)cc2)[nH]1 |
168,760,847 | CCN1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)C2)[C@@H](c2ccccc2C(C)C)C1 |
121,578,426 | CN(C)c1ccc(N2CCC(N3C(=O)[C@H]4CCCN4C3=O)CC2)cc1 |
123,368,615 | CCCCOC(=O)CCN(CCCC)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 |
71,078,150 | O=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2S/C1=C/c1ccc(Cl)cc1 |
18,454,844 | CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccc(C(=O)OC(C)(C)C)cc1 |
63,733,131 | CC(N)CNC(=O)c1cc2ccccc2o1 |
88,313,567 | O=C(S)OP(c1ccccc1)c1ccccc1 |
100,677,405 | Cc1ccccc1[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccccc1 |
146,891,779 | c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6ccccc6)cc5-4)C4CC5CC(C4)CC3C5)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1 |
18,783,018 | C#CCOc1ccc2cccc(CCNC(=O)C3CCCC3)c2c1 |
95,621,702 | C[C@@H](c1ccccc1F)N1CCN(CCNS(C)(=O)=O)CC1 |
71,061,252 | N#Cc1nnc2cc(-c3ccncc3)ccc2c1NCCC1CC1 |
130,017,883 | Nc1cccc(S(=O)(=O)CCl)c1 |
124,458,140 | C/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)NNC(=O)c1cccc(C)c1 |
87,988,662 | COc1ccc(N(/C(N)=N/C#N)C2CCC3(c4ccc(OC)c(OC)c4)CCN(C)C3C2)c(OC)n1 |
51,952,262 | C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(-n2cc[nH]c2=S)cc1 |
68,759,168 | CC(C)c1[nH]nc2c(NCc3cc(F)ccc3O)nc(NC3CCC(N)CC3)nc12 |
118,289,321 | c1ccc(N(c2ccccc2)c2ccccc2-c2cc(-c3ccc4c5c6ccccc6ccc5n(-c5ccccc5)c4c3)cc(-c3cccc4c3c3cc5ccccc5cc3n4-c3ccccc3)c2)cc1 |
142,680,370 | Cc1ccc(Nc2ccc(O)c(-c3cc(NCc4ccccn4)nc(N)n3)c2)c(F)c1 |
153,637,915 | O=P1(O)OC[C@H]2O[C@@H](n3cnc4nc5nccn5c4c3)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4nc5nccn5c4c3)[C@H](O)[C@@H]2O1 |
59,478,479 | NC1CCCCC1N1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C1c1ccc(Cl)cc1Cl |
137,361,256 | CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc([N+](=O)[O-])cc1 |
69,947,466 | CNc1[nH]ncc1CC(N)OC |
135,217,701 | CCCCCCCCCCCCCCCCCCN(C)C(C)(C)CCOC(C)(C)C(=O)CCCCCCCCCCC |
7,497,542 | CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 |
169,697,653 | OC1C(COC2CCC2C2CCC2)OC(C2CCC2)C1O |
22,840,318 | O[C@](Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1Cl |
149,170,880 | Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cccc(-c4nc5ccccc5c5c(-c6ccc7c8ccccc8c8ccccc8c7c6)c6c(cc45)oc4ccccc46)c3)n2)cc1 |
144,925,017 | C=C/C(=C\c1oc2cc(-c3cccc(C(/C=C\N)=C/CC#N)c3)ccc2c1C)c1cccc(-c2ccnc(C#N)c2)c1 |
56,720,836 | Cc1cccnc1-n1cc(C2=CCN(CC(=O)N3CCOCC3)CC2)cn1 |
163,221,404 | Cc1noc(-c2c(F)c(C)c(-c3ccc4nc(NI=O)cn4c3)c3cn[nH]c23)n1 |
28,401,789 | C[C@@H]1CCCC[C@@H]1Oc1ccc(N)cc1 |
87,554,583 | O=C(O)CC(O)(C(=O)O)N1CC=NC1=S |
153,335,307 | CC1CCC2(C)C(=CCC3C4CC=C(N)C4(C)CCC32)C1 |
90,284,081 | C[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4[C@@H](O)CO)noc3c2F)C[C@@H](C)O1 |
135,340,417 | CC(C)n1ncc2cc(-c3nc(-c4ccc5c(c4)CCNC5C(=O)OC(C)(C)C)no3)ccc21 |
49,853,575 | CCC(C(=O)NC1CCCCC1)N1CCN(C2CCCC2)CC1 |
110,092,048 | COc1ccc(CC(=O)N2CCC(c3cc(-c4ccccc4)cc(C)n3)CC2)cc1OC |
124,519,934 | c1cn([C@@H]2CO[C@@]3(CCCN(Cc4ccsc4)C3)C2)cn1 |
129,505,615 | CCn1nc([C@H]2CCCNC2)cc1C(N)=O |
88,695,997 | C=CC(=O)O.C=CC(=O)O.CC |
169,108,190 | O=c1ccn(CCCO)c2cc(-c3ccccc3Oc3ccc(C(F)(F)F)cc3)ccc12 |
87,463,039 | CCC(CC)(CCC(=O)OC)P(=O)(O)O |
140,397,144 | COc1ccc(S(=O)(=O)N2CCc3ccc(C(=O)NO)nc3C2)cc1 |
159,573,619 | C[C@@H](CC(=O)Cc1cc2[nH]nc(NCc3ccncc3)c2cn1)c1ccccc1 |
26,965,828 | C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 |
166,076,177 | [H]/N=C/C(=O)C/C=C(\NC(=O)C(CC(C)C)NC(=O)COCCN)C(=O)OC(C)C |
25,941,207 | Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 |
134,686,710 | COc1cc(CNCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 |
22,805,845 | CC(=O)OC[C@H]1OC(SC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
59,101,815 | Cc1ccc(/N=N/S(=O)(=O)O)c(OC/C=C/COc2cc(C)ccc2/N=N/S(=O)(=O)O)c1 |
68,771,739 | CN1CCC(N(C)C(=O)C2CNc3ccccc32)CC1 |
80,344,645 | CC(C)Nc1cc(Cl)c(Cl)cc1N |
118,326,089 | O=C(NC1CCC[C@@H]1Nc1ccc(Br)cn1)c1ccccc1-n1nccn1 |
121,009,224 | Nc1cc2c3c(cc(N)cc3c1)C(=O)OC2=O |
167,018,657 | CNC(=O)c1ccc(-c2nncnn2)cc1 |
158,626,634 | CN1C(=O)CN=C1CNc1nonc1/C(=N/C1CCc2ccc(F)cc21)NO |
1,679,117 | CCCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 |
100,384,261 | CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 |
137,053,773 | C[C@@H]1COC(=O)N1c1cccc2nn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c3c12 |
156,383,832 | CC(C)C(OC(=O)c1ccc(C(=O)OCOC2C3CC4CC(C3)CC2C4)cc1)C(F)(F)C(=O)O |
163,443,985 | CN[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=CC=C1C |
96,998,898 | CN1CCO[C@@H](CNCC(=O)NCCCN2CCCC2=O)C1 |
10,145,978 | CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)N(Cc2ccccc2C(F)(F)F)Nc2cccc(/C(N)=N/O)c2)c(F)c1 |
92,675,326 | O=C(NCc1ccccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 |
154,612,843 | CN(C)C(=O)c1ccc(OCC[C@@H]2CC23CCN(C(=O)C2(c4ccc(Br)cc4)COC2)CC3)cc1Cl |
73,350,010 | CN[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC1=O |
70,314,999 | NC(=O)C1Cc2ccccc2CN1C(=O)CCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O |
1,451,040 | Cc1sc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C |
143,748,664 | [H]/N=C/c1cc(Nc2ncnc3ccc(C)cc23)ccc1NCc1cccc(F)c1 |
97,504,997 | CN1CCC2(CC1)CN(C(=O)N1CCOCC1)Cc1ccccc12 |
38,128,214 | O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 |
132,013,837 | CC(NC(=O)Nc1cc2[nH]nc(OCCOC(F)(F)F)c2cn1)c1ccc(F)cc1 |
70,819,049 | Oc1ccc(-n2cc(Cl)cn2)cc1F |
146,399,098 | CCC1(CC)O[C@H]2[C@@H](OCc3ccccc3)C=C(C(=O)OC)C[C@H]2O1 |
165,077,242 | c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc4oc5ccc6c7ccccc7sc6c5c34)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cccc4oc5ccc6c7ccccc7sc6c5c34)cc2)cc1.c1ccc2c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc5oc6ccc7c8ccccc8sc7c6c45)cc3)cccc2c1.c1ccc2cc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4cccc5oc6ccc7c8ccccc8sc7c6c45)cc3)ccc2c1 |
134,395,104 | CC1C=C2C[C@@](C)(O)CCC2(C)[C@H]2CCC3(C)C(CCC3[C@H](C)CCC(C)C(F)(F)F)C12 |
156,777,273 | COc1ncc(-c2ccc(Cl)cc2)cc1[C@@H](c1ccccc1)[C@](O)(CCN(C)C)c1cccc2ccccc12 |
57,920,966 | C=CC(=O)OCC(=O)OC12CC3(C)CC(O)(CC(C)(C3)C1C)C2 |
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