CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
100,384,748 | Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c1 |
52,385,170 | Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Nc1cccc2c1OCCO2 |
122,703,899 | ClC1=CCc2ccccc2NN1 |
5,960,732 | COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl |
28,317,621 | Nc1cccnc1OCCN1CCOCC1 |
139,406,358 | c1ccc(-c2nc(-c3cccc(-c4ccccn4)c3)nc(-c3cc(-c4ccnc5c4sc4ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1 |
118,427,976 | O=C1CN2CCN(CC2)Cc2cc(ccc2C(=O)O)Nc2nccc(n2)-c2ccc(nc2)NCCCN1 |
21,943,303 | O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3sc(CN4CCC(O)CC4)nc3-c3ccc(F)cc3)cc1)n2C1CCCCC1 |
97,364,112 | c1cc(COC[C@@]23CCCO[C@@H]2CCN(Cc2ccsc2)C3)ccn1 |
90,143,592 | CCN(c1cc(-c2ccc(C=O)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1 |
154,587,110 | C=CC(=O)N1CCC(Oc2cc(OC)cc(-c3ccccc3)c2)CC1 |
19,874,115 | C(=C/c1nc2c(s1)NCCC2)\c1cnc(-c2ccccc2)[nH]1 |
97,179,458 | Cc1cc(-c2noc(C3CCNCC3)n2)cc(C)c1OCC(C)C |
139,307,883 | CCn1nc(C)c(-c2ccc(OC)cn2)c1C |
155,360,230 | c1ccc(N(c2ccc3ccccc3c2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccccc5)c5ccc7ccccc7c5)cc4ccc63)c2)cc1 |
97,120,754 | CCc1ccc(S(=O)(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)s1 |
126,090,212 | CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)NC1=S |
146,517,239 | CCCN(C[C@@H](C)CC#N)c1nc(OC[C@@H](C)C[C@H](CC)OC)nc(CC)c1CCCCc1cccc2ccccc12 |
167,071,959 | CC1CCC(C2NC3CCC(C4CCC(C5CCC(C6NC(C7C=CCCC7)NC(C7CCCCC7)N6)CC5)CC4)=CC3S2)C1 |
121,462,839 | C[C@H](N)C(=O)O[C@@H](C)[C@H](Cc1ccc(F)cc1)C(C)(C)OCc1ccccc1 |
4,802,392 | Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1Cl |
68,524,877 | NC1(NC2CC2)N=C(C(F)(F)F)N=C2N=CN=C21 |
169,584,431 | O=C(NC1CC2(CC2)C1)C1=C(O)c2cccnc2N(Cc2ccc(F)cc2)C1 |
146,647,212 | Cc1ccc([S+]([O-])c2n[nH]n3c2nc(=O)c2ccc(OCCCC(N)=O)cc23)c(C)c1 |
68,633,884 | Cc1cccc(-c2sccc2C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2cccc3c2CCO3)c1 |
135,774,037 | O=C(O)C1Nc2c(/N=N/c3ccccc3)c(=O)[nH]n2C2C=CCC12 |
163,372,056 | NC(=O)CN1CC(C(F)(F)F)c2cc(Br)ccc2C1=O |
20,819,081 | O=C(CCCc1nc2ccccc2[nH]1)NCCCNc1n[nH]c(=O)c2ccccc12 |
40,497,558 | Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 |
160,171,277 | COC(=O)/C=C/C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](OC(C)=O)[C@@H]1C |
70,984,021 | CC(C)(C)C(=O)OCCCCCCCCS(=O)(=O)c1nnnn1-c1ccccc1 |
132,000,622 | c1ccc(C2N=C(c3ccc4ccc5oc(-c6cccc7c6-c6ccccc6-7)nc5c4c3)[C@H]3CC3(c3ccccc3)N2)cc1 |
102,543,943 | Cc1cccc(-n2nnnc2Cl)c1C |
139,434,539 | NC(=O)C(NC(=O)C(c1nccs1)(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O)c1nccs1 |
68,339,768 | COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)CN4CCOCC4)c[nH]3)c3c(C)nc(N)nc32)c1C |
155,013,427 | CCC1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)c3ccccc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
4,224,366 | COc1cc(C(=O)Nc2ccccc2C)cc(I)c1OC |
99,801,105 | Cc1ccccc1C(=O)NC1CCN(C(=O)C(C)(C)N2CCOCC2)CC1 |
167,088,742 | CC1(C)c2cccc3c4cc(-c5cccc6nc(-n7c8cccc9c%10ccccc%10c%10cccc%11c%10c%10c(ccc7c%10c98)C%11(C)C)c(-c7ccccc7)nc56)ccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1cccc(-c4ccccc4)c1)c23 |
170,686,050 | COC(Oc1cc(C(=O)O)ccc1F)C(C)C |
143,507,693 | CC(C)(COC(=O)C1CCC2OC2C1)COC(O)C1CCC2OC2C1 |
135,483,542 | CC1(C)CC(=O)C2=C(C1)Nc1c(c(C(C)(C)C)nn1C(C)(C)C)C2c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 |
87,607,759 | CCCCCCCCCCCNCCCCN |
132,019,237 | CC(C)(C)OC(=O)NCC[C@@H]1NC(CN)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O |
57,395,550 | C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@@H](CC(=O)OCCc3ccc(O)c(O)c3)/C2=C\C)[C@H](O)[C@@H](O)[C@@H]1O |
67,023,512 | CCC(=O)C1=C[C@H](c2ccccc2)C2(C)CCC1N(C)C2 |
155,600,192 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1[N+](=O)[O-] |
163,417,781 | c1ccc(-c2ccc(-c3nnc(I4c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5-c5cc6ccccc6cc54)c4nccnc34)cc2)cc1 |
47,087,963 | O=C(CCC(=O)c1cccs1)NCc1cccc(OC(F)F)c1 |
146,429,949 | C=CNC1(C)C=CC1C1=CC=CCC1OC1(C)C=C1C |
155,137,823 | COc1cc2c(N3CCC(CCNS(N)(=O)=O)CC3)ncnc2cc1C=O |
159,805,433 | O=S(=O)(c1ccc(N2C=NCC2=S)c(N2CCOCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1 |
124,457,087 | COc1ccccc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccccc1 |
1,578,760 | Cc1ccc(NC(=O)/C(C#N)=C2\S[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N2c2ccc(Cl)cc2)cc1 |
148,246,545 | CCOC1(OCC)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCCC(C)C |
155,060,185 | CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NCCCCCc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C3)cnc2C(N)=O)cc1 |
88,295,150 | Cc1cc(C(=O)Oc2ccc(C(=O)O)cc2Cl)ccc1OC(=O)c1cccc(OC(=O)c2cc(C)c(OC(=O)c3ccc4cc(OC(=O)c5cccc6c(OC(=O)c7ccc(O)c8ccccc78)cccc56)ccc4c3)c(C)c2)c1 |
144,929,704 | CC.Cc1ccc(N2CC(C)N(S(C)(=O)=O)C(C)C2)nc1 |
59,415,514 | CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21 |
132,185,959 | COC(=O)C1CCN(c2ccc3c(=O)c4cc(Cl)cc(Cl)c4oc3c2)C1 |
159,633,475 | CC1C=CC2=CC(O)CC(OCC(=O)C(=O)C(C)(C)N=O)C2[C@H]1CCC(O)CC(O)CCOO.CCC(=O)C(C)(N=O)C(=O)COC1CC(O)C=C2C=CC(C)[C@H](CCC(O)CC(O)CCOO)C21 |
88,857,879 | O=CC1CCC(c2ccc(-c3ccc(C4CO4)c(F)c3F)c(F)c2F)CC1 |
135,342,497 | Cc1ccncc1-c1c(F)c(N)c2cnc(NC(=O)C3CC3C#N)cc2c1F |
158,827,240 | COc1ccccc1Oc1c(OCCOC(=O)Oc2cccc(CO[N+](=O)[O-])c2)nc(-c2ccnc(-c3nnnn3COC(=O)OCCCCO[N+](=O)[O-])c2)nc1N(COC(=O)OCCCCO[N+](=O)[O-])S(=O)(=O)c1ccc(C)cn1.COc1ccccc1Oc1c(OCCOC(=O)c2cccc(CO[N+](=O)[O-])c2)nc(-c2ccnc(-c3nnnn3C(C)OC(=O)OCCCCO[N+](=O)[O-])c2)nc1N(C(C)OC(=O)OCCCCO[N+](=O)[O-])S(=O)(=O)c1ccc(C)cn1.COc1ccccc1Oc1c(... |
153,858,410 | CN1CCCC/C1=N\c1ccc(Cl)c(Cl)c1 |
124,164,551 | CC[C@H]1O[C@@H](n2cnc3c(/C=C\N(C)C)ncnc32)[C@@H](OCCCCCCNC(=O)CCCCO[C@@H]2C[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2C)C1OC(=O)CCC(=O)O |
126,264,988 | Cc1cccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2Br)c1C |
58,554,470 | NC(CSC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl)C(=O)O |
8,901,409 | CC(C)[C@H](NC(=O)C1=COCCO1)c1ccc2c(c1)OCCCO2 |
88,311,755 | CCC(=O)[C@@]1(O)[C@@H](O)C(C2(O)O[C@H](CO)[C@@H](S)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H]1O |
169,208,968 | O=C(O)c1ccccc1O.[Re] |
17,822,672 | C=Cc1csc(S)c1C=C |
142,674,463 | CCc1nn2ccccc2c1Nc1c(OC)cc(COC)cc1OC |
6,308,466 | Cc1cc(OCC(=O)N/N=C\c2cccc(Cl)c2Cl)cc(C)c1Cl |
42,377,545 | O=C(Cn1nnnc1CN1CCCC1)N[C@@H](Cn1cccn1)c1ccccc1 |
86,737,959 | NC(N)=NCCC[C@H](N[N+](=O)[O-])C(=O)C(N)CCC[C@H](N)C(=O)N([C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O)[N+](=O)[O-] |
9,996,817 | O=S(=O)(c1cccs1)N1CCC2(C=Cc3ccccc32)CC1 |
160,708,568 | COC1OC(CBr)C(C=O)C(C)C1O |
124,412,803 | OCCC[C@H]1Cc2ccccc2CC12OCCO2 |
2,821,827 | O=C(Sc1ccccc1)c1csc(-c2ccc3nonc3c2)n1 |
151,051,411 | C[C@@H](CNCCCCN1C(=O)c2ccccc2C1=O)OC(N)=O |
66,806,546 | NCCc1cc(N)cc(C(F)(F)F)c1 |
100,420,180 | CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1C |
68,480,836 | Cc1ccc(C)c(-c2csc(N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1 |
145,600,512 | C/C=C\C=C(/C)c1cc(-c2ccc(C)cc2)n(-c2ccccn2)n1.C=O.CC.CN |
165,355,733 | Cc1cc(C(C)(C)C)c(Br)c(C)c1C(=O)O |
167,628,580 | C.Cc1nc(NCc2cnn(CC3CCCCO3)c2)nc2c1NC(=O)[C@H](C(C)C)N2C |
131,826,094 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC(C)C |
22,710,396 | [H]/N=C(\N)c1ccc2cc(S(=O)(=O)[N+]3(C(=O)c4nc5c(s4)CNC(C)C5)CCNC(CC(=O)NCC(=O)O)C3)ccc2c1 |
145,802,281 | NC1CCC(C2CCCC=CN2)CC1 |
117,645,303 | Cc1cccc(N(c2ccccc2)c2ccc3c(c2)Sc2ccccc2S3)c1 |
69,438,451 | CC(=O)N(C)[C@H]1CCN(Cc2ccc(Br)cc2)C1 |
142,182,334 | CN(/C=N/CCC1NCC(Cc2ccc3ccccc3c2)NC1=O)Cc1ccccc1 |
21,422,406 | CCCNCCCCNC(CC)c1cccc(OCCCCc2ccc(C(C)(C)C)cc2)c1 |
87,196,009 | CCC/C(C=O)=C\CC(C)C |
57,728,622 | CCc1cc(-c2ccc(Cl)cc2)oc1C |
86,606,570 | CCOC(=O)C(C#N)NC(=O)CCOC |
144,795,280 | CC(C)Oc1cc2c(-c3ccnc(N4CCN(SC(C)C)CC4)c3)n[nH]c2cn1 |
12,767,617 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COS(C)(=O)=O |
160,910,150 | CC(=O)CC(Cc1cn(C)nn1)N1C(=O)C=CC1=O.CCC1CC(N2C(=O)C=CC2=O)C(=O)N1CC(C)=O.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(CC(C(C)=O)N2C(=O)C=CC2=O)cc1C |
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