CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,235,961 | CCCC1=C(CC)C=CC1[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1 |
67,182,584 | CC(C)CCOc1cc2c(c(C(F)(F)F)c1)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]21 |
21,465,274 | COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(Oc4ccnc(S(C)(=O)=O)n4)cc3c12 |
156,853,842 | CN1CCOC(=C2CCC(=O)CC2)C1=O |
142,256,997 | CCC(C)(C)OC(C)(C)CON1C(C)(C)CC(C(C)(C)C)CC1(C)C |
22,725,510 | COc1ccc(C(=O)C(Cc2ccccc2)C(=O)c2ccc(OC)cc2)cc1 |
23,124,525 | OCC(ONc1ccccc1)c1ccccc1 |
146,304,047 | O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)[S+]([O-])NC(C(F)F)N2 |
88,194,021 | CC[N+](C)(C)C.[H]/N=C(\[O-])C=C |
18,457,638 | CC(C)C1CCC(Oc2ccc3cc(C(=O)O)nc(CC4CCCC4)c3c2)CC1 |
156,393,774 | CC(=O)NC(CN(C)C)C(=O)N1CCNCC1 |
155,082,584 | CC[C@@]1(C)CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(C)(C)O)C1 |
159,994,535 | CC(=O)COC[C@H](c1ccccc1)C(C)C.CC(C)C1Cc2ccccc2C1.CC(C)Cc1ccccc1-c1ccccc1.CC(C)[C@@H](CO)c1ccccc1.CC(C)[C@H](CO)c1ccccc1.CC(C)[C@H](COCc1ccccc1)c1ccccc1.COC[C@H](c1ccccc1)C(C)C.COc1ccc(C(c2ccc(OC)cc2)C(C)C)cc1.COc1ccc([C@@H](c2ccccc2)C(C)C)cc1.Cc1ccc([C@@H](c2ccccc2)C(C)C)cc1 |
44,096,436 | CCc1ccc(-c2nc(C3CC(=O)N(c4ccc(OC)cc4)C3)no2)cc1 |
142,594,339 | Cc1nn2ccc(-c3[nH]c4ccc(C5CCNCC5)cc4c3C(C)C)nc2c1F |
139,324,415 | CCCCCNc1nc2ccc(C)cc2cc1C(O)N(C)C(C)N |
97,338,643 | CCOc1ccc(N[C@@H](C)c2cncc(F)c2)cn1 |
91,690,021 | COc1cc(C(=O)O)ccc1OC(=O)c1ccc(Cl)cc1 |
91,070,138 | C=Pc1ccc(C)cc1 |
156,324,310 | COc1cc(F)cc([C@@H](C)N(O)C(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 |
88,924,465 | CCn1c2ccccc2c2c(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c(-c4ccccc4-c4ccccc4)c3)cccc21 |
122,623,484 | O=CC[C@H](O)[C@H](O)CO.O=c1cc[nH]c(=O)[nH]1 |
168,981,425 | O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2ccc(CP(=O)(O)O)nc2c1 |
161,184,766 | Cc1cc(C(=O)N(C)Cc2ccc(OCC(F)(F)F)nc2)cc(CC(=O)C2CC2)n1 |
161,837,128 | COC(=O)c1ccc(N2CCN(CC3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(OC)c6)C5(C)C)cc4)CC3)CC2)cn1.COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(C(=O)O)nc6)CC5)CC4)cc3)C2(C)C)ccc1C#N |
90,788,477 | [N-]=[N+]=N[C@@]1(C(=O)O)[C@@H](O)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O |
1,896,053 | CC1(C)OC(c2ccccc2)=C/C(=C/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)O1 |
66,691,941 | O=C(Nc1ccc(NC(=O)N2CCC(=Cc3cc(F)ccc3F)CC2)cn1)c1ccccn1 |
59,506,502 | O=C(NCc1ccccc1)C1CN(Cc2ccccc2)c2nc(NCc3ccc(Oc4ccccc4)cc3)nc3n[nH]c1c23 |
75,515,344 | COc1cc(CCNC2Cc3ccccc3C2)ccc1O |
137,005,995 | C/C(O)=C(\N=N\c1cccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 |
158,804,427 | CC(C)(C)CCCCC(C(=O)NCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(C(=O)OCc1ccccn1)C(C)(C)C.CC(C)(C)CCCCC(CNCc1ccccn1)C(C)(C)C.Cc1cnc(CNC(=O)C(CCCCC(C)(C)C)C(C)(C)C)cn1 |
68,422,130 | O=C(Nc1ccc2c(c(-c3ccc4ccccc4c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F)OCc1ccccc1 |
54,567,945 | CCCCCCC(C)C(=O)c1ccc(O)c(F)c1 |
42,406,559 | CN(Cc1ccco1)C(=O)C1CCN(c2cccc3c2C(=O)N(CCc2cccc(Cl)c2)C3=O)CC1 |
69,260,694 | CC1(C)C(=O)Nc2c1ccc([N+](=O)[O-])c2CCCN1CCOCC1 |
141,727,101 | Cc1cccc(-c2ccc(-c3ccc(OC4(C)C5CC6CC(C5)CC4C6)c(C)c3)cn2)n1 |
3,460,561 | Cc1cc(C(F)(F)F)c(C#N)c(SCc2noc(CSc3nc(C)cc(C(F)(F)F)c3C#N)n2)n1 |
14,330,011 | CCCc1c(OCCCCCC(=O)OC)ccc(C(C)=O)c1OCCOCCOS(C)(=O)=O |
995,378 | O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
22,760,410 | CN(C)S(=O)(=O)c1cc(C2(O)CSC3=NCCN32)ccc1Cl |
46,343,165 | Cc1ccc(NC(=O)CCn2cccc2)cc1N(C)C |
42,393,226 | COCCC(=O)N1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2=O)C1 |
147,355,024 | CCCCS(=O)(=O)n1c(N)c(C#N)c(-c2cc(C)c(C)c(OC)c2)c1C(=O)c1ccccc1 |
21,523,461 | COC(=O)Nc1nc2ccc(Sc3nn[nH]n3)cc2[nH]1 |
1,627,053 | COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1 |
132,048,955 | CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)Cc3ccccc3)s2)cc1NI |
144,092,267 | Nc1ccccc1NC(O)(O)c1ccc(CCl)cc1 |
145,572,395 | Cc1cncc(COC(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)nc2)c1 |
40,019,460 | CCN1CCN(c2ccc(Cl)cc2NC(=O)[C@H]2COc3ccccc3C2)CC1 |
100,330,220 | Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCCc2ccc(F)cc2)c1 |
26,415,796 | CC1=Nc2c(c(C)nn2-c2ccc(F)cc2)[C@H](c2ccc(F)cc2)S1 |
155,166,992 | NCCCN1C=c2ccc3c4c(ccc(c24)=C1)=CN(CCCN)C=3 |
41,282,963 | O=C(c1ccc2nc[nH]c2c1)N1CCC[C@H](C(F)(F)F)C1 |
54,172,665 | CC(=O)Nc1cc(OC[C@H]2CCCN2C)cnc1Cl |
13,439,374 | COc1ccccc1[C@H](O)C#N |
156,071,947 | CC1=C(C(C)(C)CCC(C)(C)n2c(C(C)(C)C)nc3ccccc32)N(C(C)(C)C)CS1 |
40,159,765 | Cc1cc(C(=O)OCC(=O)N2CCCCC2)c(N)s1 |
24,684,658 | COc1ccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1 |
160,638,017 | c1ccc(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2ccc3ccc4c5c(ccc2c35)cc2c4c3ncccc3n2-c2cccc3c2sc2ccccc23)cc1.c1ccc(-n2c3cccnc3c3c4ccc5ccc(-c6cccc7c6sc6ccccc67)c6ccc(cc32)c4c56)cc1 |
69,087,283 | CCOC(=O)C1=C(C)N(C)C(C)=C(CC)C1c1cc(C)c(OC)cc1[N+](=O)[O-] |
139,373,652 | C=C1c2[nH]ncc2C(c2cc(OC)c(CN(C)C)c(OC)c2)=CN1C |
23,121,893 | CN(CCN1CC=CCC1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1 |
19,872,520 | CCOC(=O)CCCNS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] |
158,140,110 | CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2ncc(C)s2)CC1.COc1cccc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)c1.Cc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)s1 |
118,093,819 | COc1c(-c2cn(C)c(=O)c3[nH]ccc23)ccc2c1n(Cc1ccccc1)c(=O)n2C |
141,143,928 | CCC(CC(C)(C)C)=C(O)C1=CCCC1 |
142,058,807 | C[C@H]1C=C[C@H]2CCCC[C@@H]2C1C(=O)C1C(=O)N2CCC(C(N)=O)C2(O)C1Sc1ccccc1 |
157,002,713 | CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC |
124,841,431 | CNS(=O)(=O)c1ccc(N(CCO)[C@@H]2CCC[C@@H]2C)c([N+](=O)[O-])c1 |
154,993,685 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5nc4-c4ccccc4)ccc3-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1 |
70,824,114 | COCC(COC)OC(=O)CCC(=O)OC[C@@H]1OC(C)C[C@@H]1C |
145,437,049 | c1ccc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)c4nc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)sc4c3)c2)cc1 |
142,110,500 | CC.CNC(C(N)=O)c1cc(OC)cc(OC)c1 |
70,221,523 | Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(C#C[Si](C)(C)C)c3c2CC(CO)O3)c1=O |
161,628,152 | C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1ccc([N+](=O)[O-])cc1C=[Ru](Cl)Cl.CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)c... |
134,208,151 | CNCC(NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1 |
2,755,809 | COc1ccc(N2CCN(CC(=O)NN)CC2)cc1 |
20,549,214 | CC(C)C1(C(=O)N(C)CCO)CCCCCC1C |
124,731,168 | CC(C)N(C)Cc1nc([C@@H]2CC(=O)N(c3ccccc3)C2)no1 |
143,927,367 | CC.O=C(Nc1ccccc1)c1c(O)ccc2ccccc12 |
7,037,927 | O=C(CF)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl |
164,154,748 | C[C@@H](O)Cc1ccccc1.SCCc1ccccc1 |
166,504,861 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCN(CCc2c[nH]c3ccccc23)Cc2ccccc2)C(C)(C)C)cc1 |
125,758,272 | CC(C)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2s1 |
25,263,567 | CS(=O)(=O)N1CCN(c2ncccc2-c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1 |
168,974,308 | Cc1nc(NC(=O)C[C@H](CC#N)NC(=O)c2cccc(-c3cnn(C)c3)n2)sc1C(=O)OC(C)(C)C |
159,941,860 | Cn1cnc(COc2nc3n[nH]nc3c(-c3ccccc3F)c2Br)n1 |
71,322,620 | CCCCCC#CCCCCCC(=O)OC |
135,305,389 | NC(CCC(=O)O)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 |
31,231,539 | COCc1c(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)oc2ccccc12 |
165,075,838 | C/C(=N/NC(=O)C(C)(C)C)C(C)(C)C.C/C(=N/OC(C)(C)C)C(C)(C)C.CC(C)(C)CCCSSCCC(=O)CCCCOCC(C)(C)C.CC(C)(C)COCCCCC(=O)CCSSC(C)(C)C.CC(C)(C)OCOP(C)(=O)OP(C)(=O)OC(C)(C)C.CC(C)(C)ONC(=O)C(C)(C)C.CC(C)(C)SSCCC(OS(C)(=O)=O)C(=O)C(C)(C)C.CC(C)(C)SSCCCC(=O)C(C)(C)C.CC(C)C(NC(=O)C(C)(C)C)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)... |
135,985,372 | C/C1=C/C=C/[C@H](C)[C@H](OC(=O)CBr)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(C)CC2)N=5)=N\C1=O |
89,651,707 | O=C(O)Nc1ccc(-c2cnc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)[nH]2)nc1 |
129,027,346 | CCCC1CCC(C2CCC(CCC(COS(=O)(=O)c3ccc(C)cc3)COS(=O)(=O)c3ccc(C)cc3)CC2)CC1 |
57,672,916 | O=C(NC1(C(=O)OCc2ccccc2)CCCCC1)N1CCN(C(=O)c2ccccc2)CC1 |
69,537,933 | CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CC(c1ccc(F)cc1)C1(F)CCN(C(=O)OC(C)(C)C)CC1 |
94,082,419 | Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccccc3F)C2)cc1Cl |
117,954,062 | CCNC(=O)c1cc2c(-c3cccc(OCCC4CCN(C(=O)c5ncn6c(=O)n(C)nnc56)CC4)c3)nc(N)nc2s1 |
44,561,512 | Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C(=O)OC(C)(C)C)cc1 |
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