CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
16,071,361 | Cc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(C(=O)NC2CCOCC2)c1 |
72,934,922 | Cc1noc(C)c1CCCNC(=O)Nc1ccc2c(C)cc(=O)oc2c1 |
163,953,338 | C=CCN(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)N=C1SCC(=C)N1c1cc(C)ccc1C(C)C |
157,122,715 | CC(C)C(=O)COCCCOC1CN(C(C)C)C1.CC(C)CCNC(C)C.CC(C)NC1CC(Oc2cc(F)cc(CCC(=O)C(C)C)c2)C1.CC(C)NC1CC(Oc2cc(F)cc(CCC(=O)C(C)C)c2)C1.CC(C)NC1CC(Oc2ccc(CCC(=O)C(C)C)cn2)C1.CC(C)NC1CC(Oc2ccc(CCC(=O)C(C)C)cn2)C1.CC(C)NCC(C)Oc1ccc(F)c(CCC(=O)C(C)C)c1.CC(C)NCCC(C)Oc1ccc(C(=O)C(C)C)nc1.CC(C)NCCCOCCCCC(=O)C(C)C.CC(C)NCCCOc1ccc2oc(C(... |
138,627,582 | COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC[C@@H](C)CC1c1ccc([S+](C)[O-])cc1 |
161,877,118 | Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1.Cc1cccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.Cc1ccccc1CCN[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1.Cc1ccccc1CCN[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1.Cc1ccccc1CCN[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1.Cc1ccccc1CCN[C@H... |
141,730,139 | ClCl.Fc1ccc(-c2ncccn2)c(F)c1F |
161,215,039 | C.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc21.[H][H] |
161,532,530 | CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1 |
137,349,364 | [Fe+2].[Fe].[SH-].[SH-].[SH] |
19,585,292 | COc1nn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cc1[N+](=O)[O-] |
88,532,776 | c1ccc(-c2ccc(-c3ccc4c(c3)OCCOCCOCCOCCO4)cc2)cc1 |
166,642 | [Li+].[Li+].[Mn+2].[O-2].[O-2] |
134,357,960 | Cc1cc(F)c(C(N)=O)cc1-c1cnn(-c2cncc(NC3CC4CCC(C3)N4C3COC3)c2)c1 |
145,954,119 | CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(=O)CNC(=O)c1cc(=O)c(O)c[nH]1)c1csc(N)n1)c1cc(=O)c(O)cn1O |
59,067,145 | COC(=O)[C@H]1CN(CC2CC2)CC1c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2 |
158,758,104 | CC(=O)Oc1c(-c2ccc(C)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3.COCCn1nc(-c2ccc(C)cc2)c(O)c1-c1nc2ccc(CN)cc2[nH]1.COc1cccc(Cn2nc(-c3ccc(C)cc3)c(O)c2-c2nc3ccc(CN)cc3[nH]2)c1.Cc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1.Cc1ccc(-c2nn(Cc3cccnc3)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1.Cn1nc(-c2ccc3ccccc3c2)c(O)c1-c1nc2cc3c(cc2... |
125,116,986 | CC(C)(C)OC(=O)N1C[C@@H](O)[C@](C)(C(=O)O)C1 |
146,656,969 | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc3c(s2)C(C(C)C)N(C(=O)OC(C)(C)C)C3)cc1 |
165,344,994 | C[Si](C)(C)C#C/C=C1\OC(=O)C=C1Br |
95,050,314 | Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4c5ccccc5C[C@@H]4C)cc32)no1 |
22,263,902 | O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1 |
153,679,961 | CC(c1ccccc1)N1C[C@@H](C)N[C@@H](C)C1 |
17,840,006 | C1COCCN1.CCCn1cc(-c2ccc(F)cc2)nc1-c1nccc(NC)n1 |
58,902,967 | COC(=O)Cc1ccc(C[C@@H](CCCc2ccccc2)[C@@H](O)c2cc(OC)c(C)c(OC)c2)cc1 |
126,136,209 | Cc1cccc(C)c1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 |
121,474,819 | CC1(C)c2ccccc2-c2ccc3c(c21)c1c2ccccc2oc1n3-c1ccc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)cc1 |
169,106,420 | C/C(N)=C/N(N)CCOCCOCCOCCOc1ccc(CCOC2CC(O)CC(CO)O2)cc1 |
138,593,105 | Cc1nc(-c2cnccn2)sc1C(=O)c1cnc(NC2CC(O)C(O)C(CO)O2)s1 |
170,083,114 | CCOC/C(=N\C)Nc1cc(N)nc2cccc(OCCC(C)(C)O)c12 |
24,822,918 | COc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(OCCN5CCCC5)cc4)nnc3c2)c1 |
164,907,945 | COc1nc(N)c(F)cc1CCC#N |
21,559,119 | ClC1=Cc2ccccc2C(Cl)c2ccccc21 |
57,791,444 | CCCCOc1nc(N)c2nc(OC)n(CCCCN3CCC(CC(=O)OC)CC3)c2n1 |
93,191,808 | COC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(C)=O)s1 |
136,981,848 | C#C[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@@H](O)[C@H]1F |
97,134,381 | COCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2ccc(F)c(F)c2)C1 |
117,948,552 | COc1cc(C)c2c(c1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C(=O)O)O2 |
97,164,022 | [O-][S@+](C[C@@H]1CCCNC1)c1cc(Cl)ncn1 |
141,266,356 | OC1(CCCCCl)CCN(Cc2ccccc2)CC1 |
155,197,415 | COc1ccc(-c2ccccc2)cc1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1cccs1 |
166,955,907 | SSN1CC2(CCCC2)C1 |
120,684,181 | COc1cc(CC(=O)N2CCC[C@H]3C(=O)NC[C@H]32)ccc1C |
170,143,780 | CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)-c3ccccc3C43CCCCC3)c3ccccc3-c3cccc4c3-c3ccccc3C4(C)C)ccc21 |
129,109,574 | COC(=O)[C@H](Cc1cn(N)c2ccccc12)/N=N/N |
166,880,472 | CCC(CC(C)(F)F)C(=O)/C=C(\O)C(C)(CC)CC(F)(F)F |
153,288,523 | c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)nc3)c3ccccc23)cc1 |
163,837,479 | CCOc1cc(C(CS(C)(C)(=O)O)N2Cc3cccc(NCC(C)C)c3C2=O)ccc1OC |
97,097,268 | CC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1occc1C |
159,192,397 | CC(=O)OC1C(=O)CCC1=O.COc1ccc(NCCCCCCCC(C)=O)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1.COc1ccc(NCCCCCCN)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1.[Ar] |
11,517,761 | COc1ccccc1Nc1nc(C)c(C(=O)N[C@H]2CCC[C@@H]2OCc2ccccc2)s1 |
23,725,271 | O=C(c1ccc(Nc2ccc(Cl)c(F)c2)nc1)N1CCCCC1 |
16,995,315 | C=CCN(CC=C)C(=O)Cn1c(CO)nc2ccccc21 |
91,676,609 | CN(C(=O)C(F)(F)F)c1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1 |
58,769,406 | Cc1cc2c(cc1NS(=O)(=O)N(C)CC(F)(F)F)N(C)C(C)C2 |
67,150,495 | CC(C)(C)C1CC[C@@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]2N1C(=O)O |
69,080,958 | NC(=O)Cn1cc(C(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)c2c(Cl)ccnc21 |
7,760,214 | Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 |
132,064,339 | CN1CN(c2ccccc2Cl)C(=O)c2cnc(Nc3ccc(N4CC5C[C@H]4CN5)cc3)nc21 |
23,757,247 | COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)C3CC[C@]4(C)C=CC3(CCC12)C4 |
15,984,119 | CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)cc1CO |
142,112,807 | O=C(CN1CCCCCC1=O)c1ccoc1 |
134,382,282 | [H]/N=C/C(=C\N)c1cc(-n2c(C)nc3c(-c4ncn[nH]4)cc(N4CCOCC4)cc32)c2ccccc2n1 |
130,351,351 | Cc1ccccc1-c1c(C)ccc2ccc(-c3ccc4ccc5c(c4c3)c3ccccc3n5-c3cccc4ccccc34)cc12 |
129,575,942 | Cc1ccn(CCOc2ccc(CN3CCC[C@](O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)n1 |
88,227,593 | CCn1c(CC[C@@H]2CCCN2C(=O)[C@@H](C)N(C=O)OC(C)(C)C)cc2ccc(C#N)cc21 |
162,750,261 | COC(=O)[C@@H]1C[C@H](OCCC(=O)O)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1 |
9,950,531 | CCCn1c(-c2cccc(F)c2)nc2c(N)nc(/C=C/C(C)(C)O)nc21 |
18,799,408 | Cc1c(OCCCO)ccnc1CO |
68,570,106 | NC1(N2CCCC2)C=CC=CC1 |
53,219,898 | Cc1ccc(-c2ccc(O)c(C#N)c2)cc1F |
10,562,086 | O=C(O)CCCCCCCN1C(=O)CCC1=O |
117,602,969 | O=C(O)C1(NCc2ccc(C#Cc3ccccc3)cc2)CCS(=O)(=O)CC1 |
41,117,886 | COc1ccc(C2=NN(C(=O)CSc3nnc(C)c(=O)n3N)[C@H](c3ccco3)C2)cc1 |
170,166,302 | CC1(F)CN(C(=O)NC(C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(C#N)c2nncc4ccccc24)C3(C)C)C(C)(C)C)C1 |
138,718,284 | CNCc1cc(C=Cc2c(F)ccc(N)c2F)cnc1N |
2,550,644 | O=C(Nc1ccc(Br)cc1Cl)c1cc(F)cc(F)c1 |
19,439,279 | COc1cccc(N(Cc2nc3ccc(F)c(F)c3s2)C(=O)CCC(=O)O)c1 |
154,618,488 | CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2coc3ccncc23)C2CCCCC2)c(F)c1 |
14,695,632 | CCOC(=O)C(C)Oc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl |
71,820,853 | CCOc1ccc(CC(=O)OCC(=O)Nc2cccc(CC)c2)cc1 |
168,231,204 | Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CCN[C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1 |
66,794,518 | O=C(CCC(=O)N1CCC2CCCCC2C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
92,747,919 | O=C(Nc1cccc2c1CCCC2)N1Cc2ccccc2-n2cccc2[C@H]1c1cccs1 |
22,000,338 | OB(O)c1ccc2cc(OCc3ccc(F)cc3)c(C34CC5CC(CC(C5)C3)C4)cc2c1 |
10,226,117 | Cc1cc(Cc2ccc(S(=O)(=O)C3(CNC(=O)O)CCOCC3)cc2)c2ccccc2n1 |
125,701,829 | O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](Cl)[C@@H](Cl)C[C@H]3C2=O)c1)Nc1ccc(Cl)cc1 |
24,811,140 | Cn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c2)nc2cnc(N)nc21 |
157,136,021 | C=CC(=O)Nc1ccc(N(C)C)cc1C1=NCC2=C1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2 |
44,522,187 | COc1ccccc1-c1cccc(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])o3)c2)n1 |
140,266,075 | COc1ccccc1-c1cc(OC(=O)C2CCCNC2)ncn1 |
5,271,526 | COc1ccc(C2Oc3ccccc3C(=O)C2O)cc1 |
4,433,119 | Cc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cccnc3Cl)c2C)cc1 |
142,786,218 | CCC(=O)NNC(=O)c1cnccn1 |
91,938,697 | Cc1cc(NC(=O)CCCN2C(=O)CC(C)(C)c3ccccc32)no1 |
142,496,975 | COc1ccc(CCCNNC(=O)NN)cc1OC |
125,091,711 | CC(C)c1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 |
69,372,207 | FC(F)(F)c1ccccc1-c1nccc(CCCNCCN2CCOCC2)n1 |
91,800,727 | Cc1nc2c(-c3ncn[nH]3)cc(NC(=O)Cc3ccccc3)cn2c1C |
140,097,131 | CCCCCCCCCCCCCCCCCCON1C(C)(C)CC(OC(=O)OC2CC(C)(C)N(OCCCCCCCCCCCCCCCCCC)C(C)(C)C2)CC1(C)C |
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