CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
58,796,413 | CCCN(C)CC(=O)Nc1cccc(NCCC2SC(CC(C#N)C(=O)OCC)N(CC)C2=O)c1 |
56,992,420 | Cn1cc(CCN(C=O)C=O)cc1C(=O)c1ccc(Cl)cc1 |
86,613,190 | CCOC(=O)c1c(C=NO)c2cc(F)ccc2n1Cc1cccc2ccccc12 |
129,611,649 | O=C(NCCN1CCCC[C@@H]1CO)C1(N2CCOCC2)CCCCC1 |
142,698,573 | C#Cc1ccc(O)c(=C(C(F)(F)F)C(F)(F)F)c1=C(C(F)(F)F)C(F)(F)F |
138,651,550 | Cc1ccccc1N(c1cc2c(c3ccccc13)-c1c(ccc3ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32)c1cccc2c1oc1c(C#N)cccc12 |
125,985,483 | CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 |
137,382,088 | N#Cc1cc(-n2c3ccccc3c3cc(-c4ccc(-c5ccccc5)nc4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccccc2c2cc(-c3ccc(-c4ccccc4)nc3)ccc21 |
159,895,358 | COc1cccc(CNC(=O)c2cc(C3NC(=O)CC(C)=C3C(=O)Cc3ccc4[nH]ncc4c3)ccc2F)c1 |
2,152,321 | CCCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
140,871,731 | CN=S(C)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N |
59,163,922 | COc1ccc(C2(c3ccc(N(CCCl)CCCl)cc3)Oc3ccccc3-c3c2c2ccccc2n3S(C)(=O)=O)cc1Cl |
166,696,565 | C=Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)n2)cc1N |
162,752,910 | C=CCC/C(N=C)=C1\C(=O)C=CC=C1NCC(F)(F)F |
58,842,702 | COCCN(Cc1cccnc1)S(=O)(=O)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
59,411,178 | [CH2-]CC([CH2-])C(C)(C)C.[W+2] |
118,941,421 | Cn1ncc(Br)c1C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1 |
23,530,567 | Cc1ccc(CC(=O)O)cc1C(C)C |
68,727,216 | COc1cc(C(C)(N)[C@@H]2CCCN2)ccc1Cl |
158,698,668 | CC(C)(O)[C@@]1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)nc2O1.CC(C)(O)[C@]1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)nc2O1 |
159,843,122 | CC(=O)OCOC(=O)C1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.CC(=O)OCOC(=O)CN1C(=O)[C@H]([C@@H](C)O)[C@H]1[C@@H](C)C(=O)Sc1ccccc1.CC(=O)OCOC(=O)CN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1[C@@H](C)C(=O)Sc1ccccc1 |
170,946,068 | CCCS(=O)(=O)c1c(S(C)(=O)=O)ccc(C(=O)Nc2nnco2)c1Cl |
16,189,810 | c1ccc(Cc2noc(CN3CCCN(C4Cc5ccccc5C4)CC3)n2)cc1 |
154,373,669 | Cc1c(C=O)c(C=O)c(C)c(-c2ccccc2)c1-c1ccccc1 |
157,614,674 | C.Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)-c1c(c(C(=O)O)nn1C)CO2.Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)C=Cc1ccc(C(=O)O)cc1O2.O=C(O)c1ccc2c(c1)C(=O)c1ccc(OCc3c(C4CC4)nnn3-c3c(Cl)cccc3Cl)cc1CC2 |
156,973,079 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O |
92,897,495 | COc1ccc(C2(C(=O)N3CCC[C@@H](c4nc(-c5ccc(NC(C)=O)cc5)no4)C3)CC2)cc1 |
136,600,237 | N#C/C(=C\C1=CC(O)=C(O)CC1)C(N)=S |
140,922,967 | FCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CC7(CNC7)C6)cn5)ncc4F)cc3n21 |
22,734,592 | Cc1cc(N)c(O)cc1C(F)(C(F)(F)F)C(F)(F)F |
125,646,857 | COc1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)cc1Cl |
41,382,163 | Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 |
67,168,749 | COC(=O)c1ccc([S+]([O-])CC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1 |
136,696,089 | CCOC(=O)/C(=C\c1cc(Br)c(O)c(OC)c1)c1ncc(Cl)n1C |
124,314,614 | C#CCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=O)Cc1ccc(OC)cc1 |
149,014,209 | Cc1nc(C2=CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)=C2)cs1 |
40,771,978 | O=C1C[C@@H](c2cccs2)Cc2nc3nc(-c4ccc(F)cc4)nn3cc21 |
93,200,065 | CC(C)[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)NC(C)(C)C)CC1 |
88,593,488 | Cl[Pd]Cl.OC(c1ccccn1)c1ccccn1 |
27,788,953 | CNc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1 |
169,862,284 | CN1CCOC(CN2CCN(C)CC2)CC1 |
41,631,826 | Cc1oc(CO)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(F)ccc1F |
154,651,443 | CC(Cc1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1)NCC1CC(N)C1 |
89,872,653 | COc1nn2c(-c3cc4c(OCc5ccccc5)cccc4o3)cnc2s1 |
69,070,159 | CNCCCC1=CN(O)Cc2ccccc21 |
71,457,185 | OCCCc1cc(-c2cncc(OC[C@@H]3CCCN3)c2)on1 |
21,959,437 | CC(C)(C)OC(=O)N1CCC(COc2cc(N)ccc2C(C)(C)C)C1 |
130,212,677 | C/C=C\c1c(C)sc2cc3c(ccc4oc5cc(-c6c7ccccc7c(-c7ccc(-c8ccccc8)c8ccccc78)c7ccccc67)ccc5c43)cc12 |
2,474,032 | COc1ccc(N[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 |
163,894,944 | Cc1ccc(C#C[C@@H](N)CN2C[C@@H](Cc3ccccc3)N(C(=O)Cc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)c(C)c1 |
53,715,472 | CCCCCCCC=CCCCCCCC=O |
159,396,444 | C.COC(=O)C(C)(C)Cc1c(C(=O)CC(C)(C)C)c2cc(OC)ccc2n1Cc1ccc(Cl)cc1.COc1ccc2c(c1)c(C(=O)CC(C)(C)C)c(CC(C)(C)CO)n2Cc1ccc(Cl)cc1 |
155,135,749 | CC(C)(C)OC(=O)N[C@@H](CCC(=O)ON1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1 |
117,953,808 | CN(C)C1(c2ccc(C#Cc3ccc4nn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc4c3)cc2)COC1 |
137,348,440 | CCCCCCCCCCCCCC(=O)OC[C@H]1COP(=S)(S)O1 |
69,799,560 | COc1ccc([C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@@](Cc3ccccc3)(C(=O)O)N2C(=O)Cc2ccccc2)cc1 |
88,283,638 | C=CC(=O)OCCCC.N[C@@H](CS)C(=O)O |
139,646,896 | CO/C=C(/C(=O)OC)c1ccccc1/C=C/c1csc(-c2ccc(Br)c(C(F)(F)F)c2)n1 |
140,465,579 | [H]/N=C(\NC(=O)Oc1ccccc1)c1cccc(CN(C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(C)C)c1 |
89,258,289 | C#CCOc1ccc(C2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)F)cc5C(F)F)CC4)n3)=NO2)cc1 |
8,479,742 | CC(=O)N1CCN([C@H](C)C(=O)Nc2ccc(Br)cc2)CC1 |
118,101,697 | CC(C)(C)OC(=O)N1CCCC(Nc2c([N+](=O)[O-])cnc3ccc(Cl)nc23)C1 |
17,410,828 | CN(Cc1ccccc1N1CCCC1)C(=O)c1cc(-c2cccnc2)nc2ccccc12 |
117,673,938 | COc1cc(OC)c(F)c(N(Cc2nccn2S(=O)(=O)N(C)C)c2ccc3ncn(C4CCN(C(=O)OC(C)(C)C)CC4)c(=O)c3c2)c1 |
126,720,752 | CC12CN(C(=O)c3ccc4n[nH]nc4c3)C=C1CN(C(=O)OCc1ccc(OC(F)(F)F)cc1)C2 |
122,470,504 | C=CC(=O)N1CCC[C@@H]1CNc1nc(Nc2cnn(C)c2)nc2ccsc12 |
140,624,628 | CC(C)C[Si](CC(C)C)(CC(C)C)N(c1cocn1)[Si](CC(C)C)(CC(C)C)CC(C)C |
100,736,524 | CCCOC(C)(C)C(=O)Nc1ccc(OCCCN2CCC(C)CC2)cc1 |
143,750,694 | COc1ccc2c(c1)CC(=O)N(c1cc(C3CN(c4ccncc4NC(=O)c4cccc(N5CCc6c(F)ccc(F)c6C5)n4)CCN3)cc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2 |
41,061,706 | O=C(C1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1)N1CCCCCC1 |
170,741,752 | CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCC(C)(C)O)cc3OC)c2n1 |
18,428,697 | CN(C)Cc1cc(CC#N)ccc1Oc1ccc(OC(F)(F)F)cc1 |
52,314,262 | COc1nn(C)cc1C(=O)N1CCC[C@H](C(=O)NCc2nc3ccccc3[nH]2)C1 |
16,767,280 | O=S(=O)(Cl)c1c(Cl)cc(Cl)c2nonc12 |
11,769,371 | Cc1[nH]c(C(F)(F)F)cc1C(=O)O |
154,243,098 | CC(C)n1c(OCCN(CCO)C(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O |
42,322,566 | CCSc1nnc([C@H](C)NC(=O)C2(c3ccccc3)CCCCC2)n1C |
125,906,548 | Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 |
168,754,002 | Cc1cc2c3c(c1)N(c1cccc4c1oc1c(C)cccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1oc3c(c1N2c1ccccc1)CCCC3 |
158,573,144 | COc1cccc(N2CCN(C3=Nc4c(csc4F)[C@@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)C[C@H]2C)c1.COc1cccc(N2CCN(C3=Nc4c(csc4F)[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)C[C@H]2C)n1.COc1ccnc(N2CCN(C3=Nc4c(csc4F)[C@@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)C[C@H]2C)n1.COc1ccnc(N2CCN(C3=Nc4c(csc4F)[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)C[C@H]2C)n1 |
59,129,636 | CC[C@H]1O[C@@](C)(COC[C@H]2O[C@H](CC)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@@H]1C |
18,424,280 | CCOC(=O)Cc1cc(CC)c(C(=O)c2cccs2)n1CC |
16,098,877 | OCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccncc1 |
89,939,080 | CCS(=O)(=O)NC(c1cncc(C2C=CC(Cl)=CC2)c1)C1CC1 |
138,570,614 | CC(C)c1cc2oc1C(C)(C(C)C)C2C(C)CCC(C)C1CC2(C(C)C)CC(C(C)C)C1O2 |
54,119,955 | C#CCCC(C)(C)CCC |
92,151,454 | CC(C)CCO[C@@H](c1cc2c(cc1Br)OCO2)[C@@H](C)Br |
161,356,393 | CC(=O)Nc1ccc(C)cc1.CNc1c(F)cc(C)cc1F.CNc1ccc(C)cc1F.COc1cc(C)cc(CO)c1Br.COc1cc(C)cc(CO)c1O.COc1cc(C)cc(CO)c1OCc1ccccc1.COc1csc(C)c1OC.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)c(N(C)C)c(F)c1.Cc1ccc(N(C)C)c(N)c1.Cc1ccc(N(C)C)cc1.Cc1ccc2c(c1)N(C)CCO2.Cc1ccc2c(c1)NC(=O)CO2.Cc1ccc2c(c1)NCCO2.Cc1ccncc1.Cc1scc2c1OCCC2 |
68,418,212 | O=C(NCCc1c(Cl)cccc1Cl)Oc1cnn(-c2ccccc2)c1C(F)(F)F |
57,602,834 | CCc1ccnc(COC)c1 |
69,615,717 | CCOC(=O)C1CCCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1 |
2,904,013 | Nc1nnc(SCC(=O)Nc2cccc(Br)c2)s1 |
137,657,083 | CN1C(=O)c2c3c(c(O)c(=O)n2C12CCC2)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3 |
136,054,740 | CC(C)(C)C(=O)Oc1ccc(O)c(/C=N/[C@H]2CCCCC2NC(=O)N[C@@H](C(=O)NCc2ccccc2)C(C)(C)C)c1 |
3,025,479 | COc1ccc(N2C(=O)c3ccc(Cl)cc3C2CC(=O)N2CCC(=O)CC2)cc1 |
167,235,855 | C=C(Nc1nc2c(CC)ccc(C3(CCC)CC3)c2[nH]1)/C(C)=C/C |
22,756,885 | CN1C2CCC(N)C1(N)CC2 |
156,427,125 | Cc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(F)nc4n3CC3CC3)n(C)c12 |
144,464,559 | CCC(CO)c1ccc(OCc2cccc(-c3c(C)cc(OCCC(C)(C)O)nc3C)c2)cc1.CN |
87,808,727 | CCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCC)c1CCCC |
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