CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
8,118,099 | Cc1cnc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3ncc(C)s3)C2)s1 |
89,898,694 | CCOc1ccc(-c2ccc(C3=CCC(c4ccc(OCC)c(F)c4F)CC3)cc2F)c(F)c1F |
15,578,405 | CSc1ccc(/C=C/c2cc(=O)cc(-c3ccccc3)o2)cc1 |
132,181,084 | OC(O)C1CCNc2ccc(F)cc21 |
121,401,966 | c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6cc(-c7nc(-c8cccc9ccccc89)c8ccc9ccccc9c8n7)cc(-n7c8ccccc8c8ccc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)cc87)c6)c5c4)ccc32)cc1 |
130,452,545 | CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)cc21 |
7,260,207 | CN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@]1(C)CCS(=O)(=O)C1 |
59,420,329 | O=Cc1cc(F)ccc1B1OCC(c2ccccc2)O1 |
69,903,009 | CC(C)CC(=O)NC1(c2ccccc2)CCN(C(=O)NC(Cc2cnc(=O)[nH]c2NC(=O)c2c(Cl)cccc2Cl)C(=O)O)CC1 |
136,800,795 | COc1cccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc4ccccc4n32)c1 |
159,624,781 | C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)OCOC(=O)OCC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(CC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)CCCC.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(CC(C)C)n3)n... |
166,546,803 | CC(C)c1cnc(N2C[C@@H](F)[C@@H](F)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12 |
70,261 | CN1C(=O)C=CC1=O |
97,548,870 | Cc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CCCC3)OCCO)cc1 |
170,213,578 | Cc1nc2cc(C(F)(F)C(F)(F)F)ncn2c1C(C)C |
98,640,166 | CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)N2C(CC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1 |
850,146 | CNc1ccccc(-c2ccc3cc4c(cc3n2)OCO4)c1=O |
134,219,076 | CCCCCCCCCCCCCCCCCC(=O)OCCOCCC(C)(C)OCCC(C)(C)O |
159,480,264 | CC(COc1ccc(Cl)c(N2C(=O)Cc3scc(C(=O)O)c3C2=O)c1)c1ccccc1 |
158,990,119 | Cc1cc(C)cc(N(c2ccccc2C)c2cc(C(C)C)c3ccc4c(N(c5cc(C)cc(C)c5)c5ccccc5C)cc(C(C)C)c5ccc2c3c54)c1.Cc1cc(N(c2cc(C)c(C)c(C)c2)c2cc(C(C)C)c3ccc4c(N(c5cc(C)c(C)c(C)c5)c5cc(C)c(C)c(C)c5)cc(C(C)C)c5ccc2c3c54)cc(C)c1C.Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc(-c5ccccc5)ccc4C)cc(C(C)C... |
139,419,789 | N#Cc1cc(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1 |
58,824,718 | O=C1CN(C(=O)OCc2ccccc2)CCCC1NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1 |
139,861,806 | CCOc1ccc2cc(CCC3CCC(C4CCC(CC)CC4)CC3)ccc2c1F |
153,156,667 | CCOC(=O)COC1CCN(C(=O)C(C)NC(=O)c2ccc(/C(N)=N\O)cc2)CC1 |
95,283,873 | COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccc(OC(F)F)cc1 |
124,285,223 | CC(C)Nc1cc(Cl)nc(-c2ccc(C(F)(F)F)cc2)n1 |
122,193,604 | COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc1ccc(SC)cc1 |
155,179,513 | CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1c1cc(CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)CCc2ccccc2)c2[nH]ccc2c1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1 |
58,090,552 | c1ccc(Nc2ccc(Nc3cc4ccccc4c4ccccc34)cc2)cc1 |
56,750,870 | COc1ccc(CC2(CO)CCN(c3nc(C)ncc3C)CC2)cc1 |
89,723,133 | O=C(O)[C@@H]1CN(CC#Cc2cccc(F)c2)CCN1C(=O)C(c1ccccc1)c1ccccc1 |
143,699,758 | CC(C)=N/C=C(\C)CC(C)(C)C |
151,670,960 | CCCCCCCCc1ccc(-c2ccc3c(Br)csc3c2)cc1 |
146,427,381 | O=C(NI)c1ccccc1F |
40,826,225 | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
144,343,284 | C1CCC1.C=C1CC(COC)N(C(=O)C2=C(C)C=C3C(C=C2)NC(=O)c2nnc(C)n23)/C1=C/C=C(\C)CC.CC |
87,415,422 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |
140,180,616 | CC1(C)CC(=O)NN1C(CCCc1ccc(F)cc1)C(F)(F)F |
40,900,960 | O=C(O)[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S |
158,864,355 | COc1ccc(C(=O)Nc2ccc(-c3ccccn3)cn2)cc1.O=C(Nc1ccc(-c2ccccn2)cn1)c1ccc(Cl)cc1.O=C(Nc1ccc(-c2ccccn2)cn1)c1ccc(F)c(Cl)c1.O=C(Nc1ccc(-c2ccccn2)cn1)c1ccc(F)cc1.O=C(Nc1ccc(-c2ccccn2)cn1)c1cccc(Cl)c1.O=C(Nc1ccc(-c2ccccn2)cn1)c1ccccc1.O=C(Nc1ccc(-c2ccccn2)cn1)c1ccccn1.O=C(Nc1ccc(-c2ccccn2)cn1)c1cccnc1 |
3,060,589 | NCCCC[C@H](N)CSP(=O)(O)O |
27,453,001 | Cc1nn(C(=O)c2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCOCC1 |
10,975,432 | C=C1C=CC(=O)CC1 |
153,405,525 | CC1CN(C(=O)NCc2ccc(Cl)cc2)Cc2[nH]c3ccc(Cl)cc3c21 |
54,276,321 | Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(N)c1 |
142,177,374 | CC(=O)OCc1ccccc1.CCCN(Cc1cnc[nH]1)c1ccc(-c2ccccc2)cc1CC |
142,325,491 | CN1CCN(Cc2ccc(/C=C/C(=O)N3CC[C@@H](NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)cc2)CC1 |
29,914,536 | Cc1c(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cnn1-c1ccccc1 |
21,989,602 | CC(Cl)/C=C(\Cl)CC(Cl)/C=C/C(C)Cl |
134,166,121 | CC(C)(C)c1cc(-c2cc(Br)cc(-c3ccccn3)c2)cc(C(C)(C)C)c1 |
142,718,061 | c1cnc2nc(-c3cnn(Cc4ccc5c(c4)OCO5)c3)cnc2c1 |
145,811,625 | COOCC1CCC(C(=O)OC)C(S(=O)(=O)Cl)C1 |
159,365,583 | O=C(CC1CCS(=O)(=O)C1)c1ccc2c(-c3ccc(-n4cccn4)cc3)cn(-c3ccc(F)cc3)c2c1 |
16,323,826 | COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccc(C)cc3)o2)cc1 |
166,727,062 | C=C(C)C(=C)C1CC1(C)/N=C(\C)C/C=C(\C)C(C)CC |
67,337,841 | CC1CCc2ncnc(N3CCN(C(=O)C(N)Cc4ccccn4)CC3C)c21 |
145,219,971 | NCCSc1ccc(-c2cccc3[nH]c(CCN)nc23)c(/C(N)=N/NN)c1S(N)(=O)=O |
152,756,338 | [H]/N=C1/NC(=O)C(=Cc2ccc3ncccc3n2)S1 |
170,553,099 | CCOC(=O)C(CC(=O)c1ccccc1Oc1ccccc1)C(=O)c1ccccc1 |
89,714,856 | CC1=C(C(C)C)CC(c2ccccc2)=N1 |
156,879,059 | COCC1(c2c(-c3ccc(C(=O)O)cc3)c3c(O)c(F)ccc3n2-c2ccc(F)c(F)c2)CCC1 |
126,559,804 | C=C1C=C(c2ccccc2)N=C(Cl)C(C)=C1c1ccccc1 |
125,162,474 | Cc1c(C(=O)NCCCN2CCC[C@H](O)C2)ccn1C |
169,876,153 | CS(=O)(=O)c1cc(NC(=O)Cc2c(O)cccc2Cl)cc2nn(C(F)F)cc12 |
58,897,739 | CC1=Cc2c(Br)cccc2C1[Si](C)(C)NC(C)(C)C |
170,367,039 | C=c1sc(S)c(S)c1=C |
165,029,460 | [C-]#[N+]C1=C(N2CCCC2)CC(N)C/C1=C(/[N+]#[C-])C(=O)OCC(COC(=O)/C(C#N)=C1\CC(N)CC(N2CCCC2)=C1C#N)COC(=O)/C(C#N)=C1\CC(N)CC(N2CCCC2)=C1C#N.[C-]#[N+]C1=C(N2CCCC2)CC(NCCN)C/C1=C(/[N+]#[C-])C(=O)OCC(COC(=O)/C(C#N)=C1\CC(NCCN)CC(N2CCCC2)=C1C#N)COC(=O)/C(C#N)=C1\CC(NCCN)CC(N2CCCC2)=C1C#N.[C-]#[N+]C1=C(N2CCCC2)CC(SC)C/C1=C(/[N+... |
54,607,442 | CCCCCCCCCCCCN1C(C)=CS/C1=C\C=C\c1scc(C)[n+]1CCCCCCCCCCCC |
146,487,006 | Cc1coc(Oc2noc3c(C#Cc4cccnc4)c(C)ccc23)n1 |
163,986,375 | CO[SiH2](C)(CCCN)OC |
137,413,920 | Cc1cc(N2CCCN(C)CC2)ccc1O/C(=C\C=O)c1cn2ccccc2n1 |
9,457,401 | Cc1ccc(C)c(C(=O)CSc2nc(C)c(C)o2)c1 |
153,182,642 | CC(=O)OC1CCC2(C)C(CC[C@]3(C)[C@@H]2CC=C2C(CC(C)(C)CCCC(=O)O)CCC[C@]23C)C1(C)C |
158,809,500 | CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.COc1ccccc1-c1nc(SC)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
163,207,293 | C=Cc1cc(C(F)(F)F)ccc1C(=O)Nc1cccc2cccnc12 |
11,554,258 | Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCCC4)c3)nnc2c1 |
143,758,599 | CC.NOc1ccc(C(F)(F)F)cc1 |
160,096,443 | C1=NCc2ccc(OC3CCNCC3)cc21 |
87,227,544 | CC(CO)CO.CCCCCCCCCCCCC1CO1 |
23,375,031 | COc1ccc(OCCOCCOc2ccc(C(=O)O)c(O)c2)cc1 |
67,597,602 | COc1cc2nc(N(CCO)CCO)nc(N3CCCCC3)c2c(CCNC(=O)c2cc(C)ccc2N)c1OC |
126,370,860 | O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)c1ccc(Cl)cc1 |
160,942,882 | C1=CCNC1.C1=CCNCC1.C1=CCOC1.C1=CCOCC1.C1=CNCC1.C1=CNCN1.C1=CNNC1.C1=NCCC1.C1=NCCN1.C1=NCCO1.C1=NCCS1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CNC1.C1CNCN1.C1COC1.C1COCCN1.C1COCCO1.C1COCN1.C1COCO1.C1CSC1.C1CSCCN1.C1CSCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC... |
96,578,859 | Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCC[C@@H]1c1nc(C(C)C)no1 |
15,005,965 | CON(C)C(=O)NCCSc1nc2ccccc2s1 |
118,546,633 | COc1ccc(C2=NOC3(CCN(C(=O)CCC(C)(F)F)CC3)C2)cc1OC |
164,641,774 | CCOC[C@H](C)CS(=O)(=O)NCCc1ccn[nH]1 |
166,512,878 | Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(Cc3nn[nH]n3)C2)c(OC(F)F)n1 |
128,986,830 | CO[C@H]1C[C@@H](C(=O)NCc2n[nH]c(COc3ccccc3)n2)N(C)C1 |
99,820,133 | CC[C@@H](NCCc1nc(C)no1)c1ccccc1F |
3,546,604 | CCOC(=O)N1CCC(NC(=S)Nc2ccc(Br)c(Cl)c2)CC1 |
97,212,864 | CC[C@H](C)n1nccc1NC(=O)[C@H](C)Nc1ccc(OC)nc1 |
96,406,893 | COCCN1C[C@]2(CCCN(Cc3cccc(OC(C)C)c3)C2)CCC1=O |
77,435 | Cc1cc(O)cc(C(C)(C)C)c1Sc1c(C)cc(O)cc1C(C)(C)C |
10,903,201 | CN(Cc1cccc(O)c1O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
125,424,557 | [H]N=[S@](=O)(CC)c1cc(C)ccc1C |
20,465,181 | CC/C=C/CCNc1cccc(CCCC(=O)O)c1 |
170,521,803 | C[n+]1[c-]n(-c2ccc3c(c2)-c2c(-c4ccc5c6ccccc6n(-c6ccccn6)c5c4)cccc2-c2ccccc2-c2ccccc2-3)c2ccccc21.[Pt] |
125,608,678 | CCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 |
89,879,414 | CC(C)C[C@H](N[C@H]1CCN(C(=O)OCc2ccccc2)C1)C(=O)OC(C)(C)C |
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