CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
91,835,701 | CCc1nnc(CN(C)Cc2cc(=O)n3ccsc3n2)o1 |
145,305,025 | CC.CC.CC.CCCCCCCNC.CCCOCCO |
135,259,377 | CCSCCCC(=O)NCCC(C)C |
70,225,899 | CC(=O)O[C@H]1[C@@H](OCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O |
95,334,982 | Cc1cn2nc(N(C)[C@@H]3CCCN(c4cccnn4)C3)sc2n1 |
9,826,388 | O=C(O)C(Cc1ccc(Nc2ccc(Cl)c(Cl)c2)cc1)Cc1cc2c(cc1Cl)OCO2 |
66,575,617 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
12,042,401 | COCOC1CC2CC(OS(=O)(=O)C(F)(F)F)=C(C(=O)OC)C1N2 |
117,643,020 | CCn1ncc2cc(Nc3nc(N[C@@H](C4CCCCC4)[C@H](C)NC(=O)O)c(F)cc3C#N)ccc21 |
69,957,867 | COc1c(OCCCN2CCOCC2)ccc2c(Nc3ccc(Cc4ccco4)cc3)c(C#N)cnc12 |
66,963,869 | Cc1onc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)C1CC1 |
134,385,724 | C=CSC1=C(C=C)C(F)(F)C(C)(C)N=C1c1cnc2ccccc2c1 |
70,113,009 | Nc1sc2ccccc2c1OC(=O)O |
144,013,954 | C=C(O)c1cncc(-c2cccc(C3=NN(CC)C(=CCC)C(NC=O)=C3)c2)c1.CC.CCC.CNc1c(C)cncc1Cl |
23,082,092 | N#CCCN1CCCC(O)C1 |
143,344,939 | C=C/C(=C\C(NC)=C(/C)OCC=O)CN |
139,324,005 | C=C(N)c1cc(-c2ccc(NCC(C)(C)c3ccc(C)cc3)nn2)ccc1C |
21,870,825 | CCCCCCc1ccc2c(F)c(-c3cccc(F)c3)ccc2c1 |
1,762,148 | O=C(c1ccco1)N(CC[C@@H](c1ccccc1)c1ccco1)C(=O)c1ccco1 |
41,382,235 | Cc1nc2sc(C(=O)OCC(=O)c3cc(C)n(Cc4ccccc4)c3C)c(C)c2c(=O)[nH]1 |
169,803,802 | N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCOCCI)c(Cl)c4)nccn23)c(F)c1F |
153,472,231 | CC(C)(c1cccc(Cl)c1)N1CCC[C@@H](Cc2cc(F)c(C(N)=O)cc2C2CC2)C1 |
143,777,560 | CCCC(CC)CNc1nc2ccc(F)cc2c2c(=O)[nH]ccc12 |
58,446,613 | CP(=O)(O)Oc1ccc(CCNC(=O)CCc2ccc(OP(=O)(O)O)cc2)cc1 |
161,675,616 | CCCCCC(=O)/C=C/[C@@H]1C2CC(=O)O[C@H]2C[C@H]1C.CCCCCC(C)(O)/C=C/[C@@H]1C2CC(=O)O[C@H]2C[C@H]1C.CCCCCC(C)(O)/C=C/[C@@H]1C2CC(O)O[C@H]2C[C@H]1C.CCCCCC(C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.CCCCC[C@@](C)(O)/C=C/[C@@H]1C2CC(=O)O[C@H]2C[C@H]1C.CCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C... |
168,848,667 | CN1[CH]N(c2ccnc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)c(-c6ccccc6)cn5)c4c3)c2)c2ccccc21.[Pt] |
163,479,640 | CCC[C@H](NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1(C)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |
75,806 | C1CCC(P(C2CCCCC2)C2CCCCC2)CC1 |
121,395,471 | C[N+](C)(C)CC(O)c1cccp1-c1ccc([N+](=O)[O-])cc1 |
95,971,153 | COCc1nc(C)cc(N[C@@H](c2ccccc2)C2CCOCC2)n1 |
153,503,151 | NC/C(=C\F)COc1ccc(C2CCCC(O)(CNC(=O)C34CCC(CC3)CC4)C2)cc1 |
166,177,739 | CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3CC(F)C3)CC2)c2ccccc12 |
169,319,863 | [C-]#[N+]c1ccc(N2CCN(C(=O)Nc3ccc(C)nc3)CC2)cc1C(F)(F)F |
24,851,578 | CCCCc1cccc2c(C3=C(Br)C(=O)NC3=O)c(-c3ccccc3)[nH]c12 |
141,663,509 | C=CCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)Oc1c(Cl)c(C)c(-c2c(Br)sc3ncnc(O[C@H](Cc4cc(O[Si](C)(C)C(C)(C)C)ccc4OCOCC[Si](C)(C)C)C(=O)OC(C)(C)C)c23)c(C)c1Cl |
97,520,546 | CC(C)Nc1nc2c(cc1C(=O)N1CCCC1)CCN(Cc1ccccc1)CC2 |
156,205,402 | CO[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](N)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C |
155,069,471 | O=C(Nc1cn2cc(-c3cc(-n4cccn4)ccc3CO)ccc2n1)C1CC1F |
146,484,165 | CC(=O)N[C@@H](CCCN=C(N)N)c1nc(C)sc1C(=O)N[C@@H](CC(C)C)c1nc(CCCN=C(N)N)sc1C(O)N[C@@H](C)c1nc(CC(C)C)sc1C(N)=O |
22,288,572 | Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)Cc4ccc(C(=O)c5cnccc5C#N)n4C)c3C)c2n1 |
169,425,380 | C=C(C)C(=O)OC.[C-]#[N+]/C(=C(/C#N)c1ccc(OCCCCCCOC(=O)C(CC(C)(CC)C(=O)OC)CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)cc1)c1ccc(OC)cc1.[C-]#[N+]/C(=C(/C#N)c1ccc(OCCCCCCOC(=O)C=C)cc1)c1ccc(OC)cc1 |
118,771,191 | Cc1nnc(CN(C)CCn2ccnc2C)s1 |
1,835,467 | CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccccc2)S1 |
88,516,329 | CCC(C)C=O.COC(C)OC |
145,487,164 | C/C(N)=C(/C(=O)Nc1ccccn1)c1ccc(S(C)(=O)=O)cc1 |
60,076,467 | COC(=O)[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(S)Cl |
68,937,143 | O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2c2cc[nH]c12 |
44,584,873 | OC1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2 |
87,163,832 | O=CC(S)Cc1ccccc1 |
2,329,037 | CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)c1ccco1 |
170,041,285 | C=CCOC(=O)[C@@H](C)Oc1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl |
164,106,568 | Cc1ccccc1/C=C/c1cc(C)c2n1[B-](F)(F)[N+]1=CC=CC1=C2CCN |
89,076,330 | C=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OCCN |
3,000,738 | CN(C(N)=S)c1cccc2ccccc12 |
4,646,362 | Cn1cnnc1SCC(=O)Nc1ccc(Br)c2cccnc12 |
156,318,539 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(C(=O)c3ccc(OC4CN(c5cc(-c6ccccc6O)nnc5N)C4)cc3)CC2)C(C)(C)C)cc1 |
144,819,167 | CC.COC(=O)c1ccc(CCc2cccc3c2C(=O)CC3)cc1 |
125,513,715 | OB(O)c1c2c(nn1C1CC1)CCCC2 |
51,448,087 | Cc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1 |
118,128,455 | COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(CCOC)c3)nn2-c2ccccc2)[C@H](c2cccc(F)c2)C1 |
170,963,451 | CS(=O)(=O)[C@@H]1C[C@@H](C(=O)NCC2=CC3C=NC=CC3N2)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1 |
6,442,924 | CC(C)=CC[C@@]1(O)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC=C(O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(CO)C1(O)C/C=C(\C)C(=O)O |
71,611,700 | O=C(O)COc1cc(Cl)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1 |
58,789,207 | COc1ccc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)O)cc1OC |
164,103,531 | O=S(=O)(O)c1cc(F)c(F)c(C2CC2)c1 |
68,879,261 | Cc1cc(NC(=O)NCCN2CCC(CCNS(=O)(=O)c3ccccc3)CC2)cc(C)n1 |
157,021,347 | COCOc1cc2nc(C)oc2cc1B1OC(C)(C)C(C)(C)O1 |
66,864,131 | CCCc1nc(C(=O)O)oc1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F |
59,710,325 | COc1ccc(CCn2cnc3cc(N/C(=N\C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)NC(C)C)ccc3c2=O)c(F)c1 |
156,742,558 | CNC.CNc1cc(OC)c(Nc2n[nH]c3cc(Nc4ccccc4)ccc23)cc1N |
90,455,349 | COc1nc(OCc2ccc(C(F)(F)F)c(Cl)c2)c(C)c(C(=O)N2CCC(N[C@@H]3CCCC[C@@H]3OC)CC2)n1 |
156,297,914 | CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CCCN1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1 |
138,660,271 | C[C@H]1C(=O)N([C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-] |
17,502,939 | O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Nc1ccc(N2CCCC2)cc1 |
87,207,871 | NCCNCCNCCNCCNC(CCCCCCP(=O)(O)O)P(=O)(O)O |
30,442,235 | Cc1ccc2c(c1)CCCN2C(=O)c1cc(C(C)C)nc2c1cnn2C(C)C |
6,270,699 | C/C(=N/NC1=NCCCCC1)c1cccc([N+](=O)[O-])c1 |
161,087,425 | CC(C)c1ccccc1N(C)c1cccc2c1sc1c(C(C)(C)C)cccc12.CCc1ccccc1N(C)c1cccc2c1sc1c(C(C)(C)C)cccc12.CN(c1ccccc1C#N)c1cccc2c1sc1c(C(C)(C)C)cccc12.CN(c1ccccc1C(C)(C)C)c1cccc2c1sc1c(C(C)(C)C)cccc12.CN(c1ccccc1C(F)(F)F)c1cccc2c1sc1c(C(C)(C)C)cccc12.CN(c1ccccc1F)c1cccc2c1sc1c(C(C)(C)C)cccc12.Cc1ccccc1N(C)c1cccc2c1sc1c(C(C)(C)C)cccc1... |
81,403,411 | C[C@@H](NCC1CCNCC1)c1ccco1 |
3,019,621 | CCCCCCCCCCCCNCCN(CCNCCCCCCCCCCCC)CC(=O)O |
135,901,359 | COc1cc(C2=NN3[C@@H](c4cccnc4)Oc4ccc(Cl)cc4[C@@H]3C2)ccc1O |
161,116,863 | CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)c3c2)c1.O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)C1CC1.O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)C1CCC1.O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)C1CCCC1.O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5... |
124,156,463 | NC(=O)c1cncc(OCc2ccc(F)c(NC(=O)c3ccncc3)c2)c1 |
132,004,875 | C=C=C/C(=C\C=C(/C)n1cc(C=C(C)C)cn1)[N+](=O)[O-] |
2,082,607 | Cc1ccc(CN(C)CC(=O)Nc2ccccc2Cc2ccccc2)cc1 |
27,519,156 | O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O |
15,980,755 | Cc1nc(-c2nnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1 |
163,397,746 | CC1(C)c2ccc(F)cc2NC2C3=C(SCC21)c1ccccc1CC3 |
30,894,704 | COc1cc(C(C)=O)ccc1OCC(=O)NCC[C@@H]1CCCO1 |
20,599,072 | CC(O)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CC(C4=CNC=CC=C4)N(CO)C3)C(C)[C@@H]12 |
160,497,184 | O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Co+2].[W] |
126,673,241 | c1ccc(Cc2ccc3ncc(-c4ccncc4)n3n2)cc1 |
168,163,070 | O=C(Nc1cc(Nc2cc(-c3cc(Cl)ccc3F)nnc2SCCO)ccn1)C1CC(CN2CCC(F)(F)C(CO)C2)C1 |
66,886,815 | CC(=O)Nc1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1 |
170,786,806 | CC(F)Oc1ccc(-c2ccc(CN3C(=O)[C@H](N)CC(C)(F)c4cc(F)c(-c5nnc(C(C)(C)C#N)o5)cc43)cc2)nc1 |
986,375 | COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(Br)cc1 |
90,090,920 | c1ccc(-c2ccc3c(c2)c2ccc4ccn(-c5ccccc5)c4c2n3-c2ccc(-c3ccc(-n4c5ccc(-c6ccccc6)cc5c5ccc6ccn(-c7ccccc7)c6c54)cc3)cc2)cc1 |
448,130 | CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O |
54,414,741 | CCCCCCCCCCCC[S+]([O-])C(CCCCCCC)C(C)OC(CP(=O)(O)OCCC)C(=O)O |
156,500,111 | CCOC(=O)c1[nH]cc(C(=O)c2ccc(C(F)(F)F)c(F)c2)c1C |
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