CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,828,951 | COC1CC2CC1C1C3OC(C21)C1C2CC(C4C5C=CC(C5)C24)C31 |
140,858,539 | COc1cc(Cl)ccc1CN[C@@H]1[C@@H](C)[C@H](C(=O)O)N(C(=O)N(C(C)C)C(C)C)[C@@H]1c1ccccc1 |
17,117,082 | COc1c(C(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc2ccccc2c1Br |
158,869,733 | CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2oc2ccccc23)n1.c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-n4c5ccccc5c5c... |
140,010,559 | CCCn1c(=O)c2[nH]c(CCCCCCl)nc2n(CCC)c1=O |
126,130,972 | CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 |
129,609,568 | CCc1nc([C@@H]2CCCCN2Cc2ccccc2)n[nH]1 |
56,706,818 | O=C(c1cc(CN2CCC(O)CC2)on1)N1CCC(N2CCCCC2)CC1 |
161,332,666 | C.C.C.CC.CCI.CN1CCN(c2ccc(C(=O)Nc3ccc(F)cc3)cc2)CC1.Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.Cc1ccc(Br)cc1C.Cc1ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)cc1C.Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1.ICI.I[IH]I.Nc1ccc(F)cc1.O=C(Cl)c1ccc(Br)cc1.O=C(N... |
99,704,115 | O=C(NS(=O)(=O)C[C@@H]1CCOC1)c1cncc(-c2ccccc2)c1 |
163,677,484 | CCC(C)(C)c1ccc(Cc2ccc(C)cc2)cc1.C[AtH]c1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2Cl)cc1.Clc1cc(N(c2ccccc2)c2ccccc2)cc(Cl)c1Cl |
69,530,004 | CCCN1C=CC=C(C(N)=O)C1I |
69,253,586 | CC(CN(CC[C@@H](C)Oc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1 |
126,752,891 | CC(C)N1CC2CC1CN2C(=O)CC(C)(C)C |
164,944,549 | c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2c3cc(cc2N4c2ccccc2)C3)c2ccc3oc4ccccc4c3c2)cc1 |
139,623,854 | Cc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C)c1O |
59,718,257 | CCC(C)(C)C(=O)OCCOCOCCSCC(C)C(N)=O |
91,945,802 | Cc1cc(C(=O)NCCC(=O)NCc2c(C)nn(C)c2C)n(C)n1 |
118,343,240 | CC(=O)Oc1ccc(CBr)c([N+](=O)[O-])c1 |
12,190,022 | Cc1ccc(C(=Cc2cccc3ccccc23)c2ccc(C)cc2)cc1 |
68,293,406 | O=C1CCC2C=CSC12 |
69,417,966 | CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O |
125,156,289 | COc1ccc(-n2cc([C@@H](C)NC(=O)CN(C)C3CCNCC3)cn2)cc1 |
95,985,998 | O=C(NCc1ccc(F)cc1)N1[C@@H]2CC[C@H]1COC2 |
170,301,894 | COc1ccccc1C(CCN(C(C)c1ccccc1)C(C)c1ccccc1)c1ccc(OC(C)C)cc1 |
13,138,494 | C=CCN(CC=C)c1cc(-c2ccccc2)c(C#N)c(Cl)n1 |
143,254,408 | C#CCC1=C(C=C)c2ccccc2C1 |
139,706,758 | CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)c1ccccn1 |
100,227,686 | CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 |
93,158,823 | CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccccc3F)c(=O)n(Cc3cccc(Cl)c3)c2=O)C1 |
167,214,637 | C1=NN(c2cc(N3CCCCC3)n3nc(-c4ccccn4)cc3n2)CC1c1ccccc1 |
11,601,488 | CCCC[C@@H]1CC[C@@H]2CCCC[C@]23CCCN13 |
121,531,640 | CCCS(=O)(=O)Nc1cccc2c1CN(c1ccccn1)C2 |
89,406,415 | Nc1cccc(-n2cc(I)c3c(NC(=O)O)ncnc32)c1 |
160,474,510 | C.C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COCCCCCO.CCCCCC(=O)COCCCCCOc1ccc(C(=O)OC)cc1.CCCCCCO.CCCCCCOCC(=O)OC(C)(C)C.CCCCCCOCC(=O)OC(C)(C)C.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OCCCCCOCC(C)=O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.O=CC(F)(F)F.O=COO |
135,259,025 | Cc1cc(Br)c(=O)n2c1C(=O)NC21CC[S+]([O-])CC1 |
88,979,439 | CSc1ccc(OC2=NO[C@@H](c3ccc(OC(F)(F)F)cc3)C2)cn1 |
163,704,588 | CCC(C)(O)CC.CCC(C)(O)CC.CCC(C)(O)CC.CCC(C)(O)CC.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2CCC1C2.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2CCC1O2.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2CCC1S2.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1ccccc1 |
155,358,643 | CC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OCC(I)I)cc4)cc3)cc2)cc1 |
41,168,750 | Cn1c(-c2ccc(Cl)cc2Cl)c([C@H]2c3ccccc3C(=O)N2Cc2ccco2)c2ccccc21 |
140,286,983 | Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccc(F)s1 |
60,018,746 | CCC(C)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 |
125,716,397 | Cc1cc(O[C@H](C)C(=O)NCCSCc2ccco2)cc(C)c1Cl |
171,071,506 | Cc1sc2c(c1C)C(c1ccc(COC3CCC4(CCCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)nn5)C4)C3)cc1)=NC1(CC1)c1nnc(C)n1-2 |
163,866,881 | Cc1ccc(OCN=C=O)c(F)c1 |
56,836,637 | O=C1CC(=O)N(CCC2CO2)C(=O)N1CCC1CO1 |
4,209,508 | COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1 |
67,133,895 | O=C(O)C1=CC=CN(Cc2cccc(F)c2)C1SCCCc1ccc(F)cc1 |
169,849,019 | COC(=O)c1ccc2nc(CC3CC=C(c4cccc(OCc5ccc(C#N)cc5C)n4)CC3)n(C[C@@H]3CCO3)c2n1 |
44,253,913 | COc1cccc(S(=O)(=O)N2CCN(c3ccc4oc(C(=O)O)cc4c3Br)CC2)c1 |
46,294,659 | COc1ccccc1N/C(=N/CCc1c(C)nn(C)c1C)NC(=O)c1ccc(OC)c(OC)c1 |
154,078,184 | CCN1CCN(CNc2ccccn2)CC1 |
122,191,715 | COc1cc2nc(-c3ccc(C(F)(F)F)cc3)nc(NCCCCCN3CCCC3)c2cc1OC |
67,011,659 | N#Cc1ccc2ccc(=O)n(CC(NS(=O)(=O)c3ccccc3[N+](=O)[O-])C3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 |
142,212,361 | CC(C)C.OCCn1ccc(-c2ccc(C(F)(F)F)cc2)n1 |
52,523,696 | C=C(C)CN(CC)C(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 |
157,119,759 | CCCCC.O=C1C=CC(=O)O1 |
26,562,348 | COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(Br)cc2)cc1 |
118,976,513 | NC1=N[C@@]2(c3cc(NC(=O)Oc4cnc(C(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1 |
11,774,141 | COc1ccc2c(c1C/C=C(\C)CCC=C(C)C)OC(c1ccc(O)cc1)CC2=O |
121,303,557 | CCc1c2ccc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC)cc3)cc2cn1C(=O)OC(C)(C)C |
166,981,186 | CCCC(C)CCC(C)C(C)c1cc(C(=O)N(C)C(CCC=O)C(=O)NC)c(C=O)cc1F |
59,532,407 | Cc1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1 |
10,048,199 | N#Cc1cc(F)ccc1-c1cc(-c2ccnc3c(F)c(C(F)(F)F)ccc23)ccc1F |
130,320,765 | Cc1c(C2CNc3ccc(CCC4(C)CNc5ccccc5O4)cc3O2)ccc2c1OCCN2 |
73,603,719 | CCc1c(C(=O)N[C@@H](CCSC)C(=O)NC2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
132,105,600 | CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C(F)(F)F)nc5)c4c3)c3ccc(Cl)cc3)nn2)CC1 |
142,045,263 | CC1=NC=NCN1I |
66,916,884 | CCCCCCCCCCCCCCCCO[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O |
56,748,324 | CN(C)CCN1CCN(c2nc(-c3ccccc3)nc3c2CCNC3)CC1 |
2,734,361 | OB(O)c1ccc2[nH]ccc2c1 |
145,203,894 | Cc1cccc(N(c2ccccc2)c2ccc(C(O)Cc3ccnc(-c4cc(CC(O)c5ccc(N(c6ccccc6)c6cccc(C)c6)cc5)ccn4)c3)cc2)c1 |
95,688,977 | O=C1C[C@@H](C(=O)Nc2cccc(C(=O)Nc3ccc(Br)cn3)c2)c2ccccc2N1 |
69,169,001 | CC(C)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1 |
88,878,490 | [H]/N=C(/CC(C)(C)C(C)(C)S)C(C)(C)C |
167,162,484 | Cc1nocc1-c1ccc2c(=O)n(Cc3cccc(C(=O)O)c3)ccc2c1 |
145,041,365 | CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)S(=O)(=O)NC4C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)n3C)ccc2c1 |
1,307,316 | CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(C)cc1 |
70,946,952 | CCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)CC)ccc1N2C(C)(C)C |
154,160,945 | O=C(CNC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-])c1ccccc1 |
88,423,989 | CC(/C=C/c1cccc(Oc2ccccc2)c1C#N)N(O)C(N)=O |
162,557,614 | Cc1cc(Oc2ccc(NS(=O)(=O)c3cc(N)cc(O)c3)c(F)c2)c2cccc(C(F)(F)F)c2n1 |
161,062,578 | CN(C)CCNCCSc1ccccc1.CSCCNCCN(C)C.CSCCNCCN1CCOCC1.c1ccc(SCCNCCCN2CCOCC2)cc1.c1ccc(SCCNCCN2CCCC2)cc1.c1ccc(SCCNCCN2CCOCC2)cc1.c1csc(CNCCN2CCOCC2)c1 |
157,944,409 | CCCc1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCO)C5=O.CCCc1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5ccc(OCCO)cc5)cc5c6c(ccc(c7c(Oc8ccc(OCCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(CCC)cccc1C(C)C)C5=O.CCCc1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Oc5ccc(S(=O)... |
166,015,349 | Cc1ccccc1N(c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)c1ccccc1C |
68,048,711 | C=C(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@](C)(C(=O)O)C(C)c1cc(OC)ccc1-3 |
22,443,895 | C=CCCCCC(OCC(=C)C)(c1ccccc1)C(C)C |
53,075,249 | N#Cc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)no2)cc1 |
56,795,855 | CCOc1ncccc1NS(=O)(=O)c1cccc(C(=O)O)c1 |
23,367,231 | CC(=O)N(CCOC(=O)NCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)CCSSC(C)C |
92,456,718 | C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCCc2ccccc21 |
93,490,664 | COc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 |
66,639,865 | CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1cccc(C(F)(F)F)c1Cl |
53,771,594 | CSc1ccc(-c2cc(C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 |
154,418,216 | CCCCSC1CN=NN1 |
60,046,960 | Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(-c3cncs3)cc21 |
135,364,956 | C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(-c4cccc(C(=O)O)c4)cc23)c1C |
139,352,504 | c1ccc(-c2c(-c3cccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5cccc6ccccc56)cc4)c3)ccc3ccccc23)cc1 |
100,145,453 | CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 |
124,857,045 | CN1CC[C@@H]2CCN(C(=O)CCCOc3ccccc3Br)[C@H]2C1 |
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