CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
54,461,211 | CCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[N@@+]1(C(=O)O)CCNCC1C(=O)OCc1ccccc1 |
2,210,139 | COC(=O)c1sc2cc(NC(=S)NNC(=O)[C@@H](C)Sc3nc4ccccc4s3)ccc2c1Cl |
124,131,521 | CCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4ccc(-c5ccc(OCF)c(F)c5)cc4)c(F)c3)c(F)c2)CC1 |
125,784,016 | CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC |
160,953,296 | C.C=C(O)c1cc(Cc2ccc(C)c(C(=O)O)c2)ccc1C.CC(=O)c1cc(Cc2ccc(C)c(C(=O)O)c2)ccc1C.Cc1cc(C)cc(C)c1.Cc1ccc(-c2ccc(C)c(O)c2)cc1C.Cc1ccc(-c2ccc(O)c(C)c2)cc1C.Cc1ccc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C |
144,257,876 | C=Cc1c(/C=C\C)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc12 |
21,322,461 | CCNSCc1ccccc1 |
71,183,298 | O=C1c2cc(-c3ccc(C(F)F)cc3)ccc2OCCN1Cc1ncccn1 |
100,716,474 | COc1cccc(NC(=S)N[C@@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)c1 |
88,336,275 | C/C=C(\O)C(=O)OCCCN(CCCOC(=O)/C(O)=C/C)C(O)(O)C(O)(O)C(O)(O)N(CCCOC(=O)/C(O)=C/C)CC(O)COCCCC |
52,394,513 | CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)CCC(=O)NC1CCCC1 |
4,299,978 | COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2ccccn12 |
100,404,182 | CC(C)c1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 |
154,466,031 | COc1cc2cc(S(=O)(=O)Nc3ccon3)ccc2[nH]c1=O |
20,854,575 | CSc1cccc(Nc2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)c1 |
152,715,693 | CCC1c2cc(F)c(OC)cc2CN1c1ccnc(C(=O)NC)n1 |
4,752,422 | C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nn(CC(=O)Nc2ccccc2C)c1=S |
167,266,430 | CC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H](C2O[C@H]([C@H](C)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])[C@@H]1O |
852,700 | Cc1ccc2c(C)c(C(=O)Nc3cccnc3)oc2c1 |
157,067,614 | C=Cc1ccc(N(O)C(=S)OC)c(COc2ccc(C)cc2C)c1.COC(=S)N(O)c1ccc(Br)cc1COc1ccc(C)cc1C.COC(=S)N(O)c1ccc(C)cc1COc1ccc(C)cc1C.COC(=S)N(O)c1ccc(Cl)cc1COc1ccc(C)cc1C.COC(=S)N(O)c1ccc(F)cc1COc1ccc(C)cc1C.COC(=S)N(O)c1ccc(I)cc1COc1ccc(C)cc1C |
10,342,636 | O=C(O)Cc1cccc(-c2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2)c1F |
118,320,592 | NC(=O)c1nnc(Nc2ccc3c(c2)CS(=O)(=O)C3)cc1NCc1cccc(F)c1 |
3,844,418 | CCCCCCCCn1cnc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c(C)c(C)cc21 |
1,740,889 | O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCCc2ccccc21 |
24,536,715 | CCC(=O)NNC(=O)c1ccc(COc2ccc(Cl)cc2)cc1 |
153,595,244 | CC(C)C(C)CCC(C)(C)OF |
157,065,304 | C.C.CC(=O)CC(=O)C(F)(F)F.CC(=O)O.CC(=O)O.CC(=O)O.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=Cc1cccc(-c2ccccc2)c1.O=Cc1cccc(-c2ccccc2)c1.O=Cc1cccc(-c2ccccc2)c1.[Eu].[Eu] |
121,286,812 | CC1=C[C@]23C(=O)C(C=C(C)[C@H]4OC(=O)O[C@]42C1)C1[C@@H](C[C@H]3C)C1(C)C |
155,604,304 | [C-]#[N+]c1cccc2c3ccccc3n(-c3ccccc3-c3cccc(-c4ccc(-n5c6ccccc6c6cc(C#N)ccc65)c(C#N)c4)c3)c12 |
53,316,716 | CC(C)(C)OC(=O)NC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1 |
163,626,709 | C=NCC(=C)/C(N)=C(\C)N=C |
122,166,232 | CCCn1cc(CNCCCN2CCOCC2)c(C)n1 |
56,754,957 | Cc1ccc(C2(O)CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc1 |
139,463,505 | O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccn1)Nc1cncc(-c2ccncc2)n1 |
169,046,666 | COc1c([C@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3C)O[C@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F |
98,767,071 | CC(C)N1CCC[C@H](CNC(=O)N(C)[C@H](C)c2ccccc2F)C1 |
142,966,142 | C#C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)c(C)c2)[C@@H](CCCCCN=C(N)N)CN1CCc1ccc2ccccc2c1 |
8,085,792 | CC[C@@H](C)NC(=O)c1c(C)c2c(n1Cc1ccccc1C)CCCC2 |
68,382,216 | CCOC(=O)/C=C/c1ccc(C2C=CC(OC)=CC2)s1 |
137,413,346 | CC(C)C(=O)c1cc(OCC2CC2)n(C)n1 |
99,994,415 | CC1CCN(c2ccc([C@H](C)NC(=O)c3cccc(Cl)c3)cc2)CC1 |
87,272,805 | CCCC1(C)CC1CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1CC1(C)CCC |
25,180,106 | N#CC1=Cc2ccc(Br)cc2CC1 |
159,595,689 | CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(=O)N(C(=O)CC)c1ccccc1.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOC(=O)CCCC(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)(C)C(=O)OCc1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCCCC(CC)COC(=O)C(C)(C)CC |
54,065,807 | COC(=O)C(C)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(C)cc1)C2 |
169,118,457 | C[C@@H](CCCn1ccc2cc(-c3ncc(C#N)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F |
2,497,858 | O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccc2c(c1)OCO2 |
135,552,474 | CCSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 |
90,034,339 | Cc1ccc(C(F)(F)F)cc1-c1cn(-c2cc(N)ncn2)cc1C#N |
162,375,504 | C/C=C/C(O)[C@@H]1CCCN1C |
53,423,918 | C[Si](C)(C)c1ccc2c(c1)Cc1c-2ccc([Si](C)(C)C)c1COC(=O)Cl |
138,747,528 | Cc1oc([C@H](CC(C)C)NC(=O)Cc2ccc(N)cc2)nc1C(=O)NCCCCN=C(N)N |
69,063,735 | CCOC(=O)c1cc(C(CC)CC)cn2c(C)c(-c3ccc(OC)cc3Cl)nc12 |
95,301,260 | CCc1ccc(C(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)o1 |
146,665,665 | CCN1CCNC(Cc2cc(C)nc(C)c2)C1 |
100,654,560 | Cc1oc(C#N)cc1C(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1 |
12,440,686 | CSC1=Nc2cc(C)c(C)cc2N=C(c2ccc(F)cc2)C1 |
87,746,672 | CN1C(=O)C(c2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2)(c2ccc(F)c(Br)c2)N=C1N |
367,602 | [H]/N=C(\C)N(CC)c1ccccc1 |
20,619,400 | CCC(C)CCCCC(=O)OC(C(C)C)C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C1CCN=C(N)N1)C(=O)NCCCNC(C(=O)O)C(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1OC)C1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1O |
12,349,897 | CCCCCCCC/C=C/C(=O)OCC |
161,588,853 | c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5ccccc5n5c6cccnc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5ccccc5n5c6ccncc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5cccnc5n5c6ccccc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1n2c2ccccc2[n+]1C41c2c(ccc4c5ccncc5n5c6ccccc6[n+]1c5c24... |
163,454,055 | [H]N=S(C)(=O)c1cccc(COc2cc(N)c(/C(=N/C(C)CO)NC=C)cc2Br)c1 |
136,801,909 | O=C(c1cc(=O)[nH]c(-c2ccccc2)n1)N1CCC[C@@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1 |
7,308,647 | CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)cc1 |
124,492,151 | CCOC(=O)[C@@H](N)[C@@H](Nc1ccc(OC)cc1)C(C)C |
21,488,560 | CCOc1ccc(C(=S)SCC(=O)O)cc1 |
161,478,802 | CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCc2ccccc2)cc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.OCCCc1ccccc1 |
118,376,788 | C[C@@H]1CN(S(=O)(=O)c2cccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)c2)C[C@H](C)O1 |
70,234,201 | Cc1ccc(C(=O)Nc2cccc(CNc3cccnc3N)c2)s1 |
135,292,981 | COc1ccc(C(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@H](O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O[C@H]4CC[C@@]5(C)C(=CCC6C7CC8O[C@]9(CC[C@@H](C)CO9)C(C)C8[C@@]7(C)CCC65)C4)O[C@@H]3CO)[C@H](O)[C@H]2O)cc1 |
164,571,618 | NC(=O)CNC(=O)C1(NC(=O)Cc2ccc(F)cc2)CCNCC1 |
168,781,473 | c1ccc(-c2cccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc(-c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4)cc3)c2)cc1 |
69,383,539 | COc1cc2c(cc1OC)CN(CC(=O)O)C(C)C2 |
87,203,853 | CCC(O)(CN)CC(O)C(C)C |
161,640,300 | CC(C)[C@H](O)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1.S |
138,644,208 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C2C=CC(OCCN3CC(CF)C3)=CC2)N1CC(C)(C)F |
96,571,693 | c1ccc(Cn2ccnc2[C@@H]2CCCN(c3nccs3)C2)cc1 |
53,619,087 | O=C(c1cc2ccccc2o1)N1CCCN(c2cccnn2)CC1 |
98,354,059 | COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCCN(C)C)c1OC |
14,013,484 | Fc1ccc(Cn2c(CC3CCN(CCNc4nc5ccccc5[nH]4)CC3)nc3cccnc32)cc1 |
138,669,361 | CC/C=C/[C@@](O)(C#CCN1CCS(=O)(=O)CC1)C1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C(C)C)cc21 |
136,451,748 | C=CC/N=C1\N=C(C)/C(=C(\C=O)CN(C)C)S1 |
93,954,643 | COC[C@H](C)NCc1ccc(Cl)c(F)c1 |
159,070,942 | O[S+]1CCc2nc(N3CC(Oc4ccc(F)cc4)C3)cc(Cl)c21.O[S+]1CCc2nc(N3CC(Oc4ccc(F)cc4)C3)cc(NC3CCOCC3)c21 |
155,300,061 | NC1CC2=C(C3=CCCCC3N2c2ccccc2)C2=C1SC1C=CC(c3ccc(C4=CC5=C(CC4)SC4C=CC6C(c7ccccc7N6c6ccccc6)C54)cc3C3=NC(c4ccccc4)NC(C4=CCCC=C4)N3)CC21 |
135,250,162 | c1ccc(-n2c3cc(-c4ccc(C5=NCCO5)cc4)ccc3c3ccc4cc(-c5ccc(C6=NCCO6)cc5)ccc4c32)cc1 |
126,685,758 | Cc1nc(-c2cncc(C(C)C)n2)n(Cc2cc(Cl)ccc2Cl)c1C(=O)O |
5,332,643 | Cc1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1 |
9,291,334 | O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCN(C(=O)c2cccs2)CC1 |
163,680,146 | Cc1ccc2c3c(oc2c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)C=CC1C3c2ccccc2N1c1ccccc1 |
16,031,136 | CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cccc(OCC)c2OCC)cc1 |
25,001,867 | NC(=O)c1ccccc1Nc1nc(Nc2cccc(CN3CCCC3)c2)ncc1Cl |
92,870,632 | CCC(=O)Nc1nc2cc(NC(=O)CN3C(=O)[C@H](CC)Oc4ccc(Cl)cc43)ccc2s1 |
46,230,346 | CC[C@@H]1OC(=O)[C@]2(C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1 |
47,088,894 | Cc1nc2cc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)ccc2n1C |
3,854,365 | CCC(O)CNS(=O)(=O)c1ccc(C(C)C)cc1 |
161,684,109 | Brc1ccc2c(c1)C=C(C1=Cc3cc(Br)ccc3C1)C2 |
163,389,587 | CCc1ccc(-c2cn(C(C)(C)C)c3nc(C(=O)N4CCN(c5cc(C)c(C(=O)OC)c(C)n5)CC4(C)C)ccc23)cc1F |
157,725,900 | CNCCC1(C)C(=O)N(c2ccccc2)c2ccccc21 |
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