CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
156,577,442 | c1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3ccc4c(c3)sc3ccccc34)cc2)cc1 |
167,139,379 | C=C(F)C(=O)N1CCN(C2=C(C#N)C(OC[C@@]34CCCN3C[C@H](F)C4)=NC3C=C(c4cccc5c4CCCC5)C(Cl)=CC23)C[C@@H]1CC#N |
140,363,561 | COc1ccc(CCCNCCC(C)O)cc1OC |
127,045,899 | N#Cc1cccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)c1 |
88,795,579 | CCCCCCSC(O)(CCCCCC(C)C)C(=O)O |
156,060,795 | Cc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc(C)c(CN5CCCCC5C(=O)O)s4)c3Cl)c2C)sc1CN1CCCC[C@]1(O)C(=O)O |
122,639,639 | COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1 |
89,941,600 | C#CCCCCOP(=O)(CC(=O)OCC#C)OCCCCC#C |
49,805,468 | Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)cc1 |
100,426,546 | CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 |
44,431,963 | CCCCCCC(C)(C)c1ccc(-c2ccc(OC)c(OC)c2)c(O)c1 |
68,375,100 | COCn1c(-c2nccs2)cc2c(F)ccc(N(C)[S+]([O-])c3cccs3)c21 |
46,497,129 | COc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 |
71,392,924 | Cn1c([N+](=O)[O-])cnc1-c1nc(Cl)c2ccc(Cl)cc2n1 |
54,188,008 | CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCOCCOCCOc3ccc4c(c3)S(=O)(=O)C[C@H](C)[C@H](O)[C@@H]4c3ccccc3)ccc2[C@@H](c2ccccc2)[C@H]1O |
121,385,401 | c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6c54)cc3)nc(-c3ccccc3)n2)cc1 |
146,645,487 | CCCCC(CCCC)N(C)C1CCOCC1 |
141,868,454 | COC=C(C(=O)OC)c1ccccc1C(C)ON=CC(=NOC)c1ccc(Oc2cccc(Cl)c2)cc1 |
156,676,159 | CC(CN[C@@H](C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1 |
77,780,684 | O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)CSC12 |
46,269,865 | Cc1ccc(NCC(=O)Nc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)n2)cc1Cl |
16,030,626 | CCOC(=O)c1cnc(N2CCN(c3cccc(C)c3C)CC2)c2ccccc12 |
88,071,620 | CCC(CC)CN(NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1)C(=O)[C@@H](C)N |
98,849,951 | O=C(N[C@H]1C[C@H]2CC[C@H]1O2)N[C@@H](c1nccs1)C1CC1 |
97,098,542 | CCCCNC(=O)CN1CCC(N2CCC[C@H]2C(N)=O)CC1 |
95,173,423 | CN(CC(=O)N1CCNC1=O)[C@@H](c1cccc(F)c1)c1ccccn1 |
59,126,223 | CCCCCOC(=O)C1CC2CC(OC(=O)C34C(C)C5CC3C4C5C)C1C2 |
68,815,611 | CC(C)(C)OC(=O)CC(C)(C)N1C(=O)CC[C@H]1C(=O)O |
132,091,657 | Cc1scnc1C(=O)NC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2 |
142,897,057 | NN/N=C(\N)c1ccc2[nH]c(-c3nc4ccccc4[nH]c3=O)c(N)c2c1 |
28,512,627 | O=C(O)[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1 |
161,401,558 | Cc1ccc([N+](=O)[O-])c(S(=O)(=O)CCOc2ccccc2)n1 |
67,239,675 | CN1CCC(n2cc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc32)C(F)(F)C1 |
76,315,144 | O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1cccc([N+](=O)[O-])c1 |
71,090,256 | Cc1cc(Cn2c(C)c(C)c3cc(C(=O)NC(C)c4cccc(C(C)C)c4)ccc32)cc(OC(C)(C)C(=O)O)c1 |
121,327,431 | CC[C@H]1CCN(C(=O)NCCCN)C1 |
67,181,650 | CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCCN(CC(C)C)C3)c2n1 |
57,178,654 | CC(=O)N(C(=O)[C@@H](N)CSC(C)(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1 |
163,676,624 | CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1cccc(N(C)c2ccccc2)c1 |
70,883,539 | Fc1ccc(Nc2ncc(Br)c(NCCCc3nc4ccccc4[nH]3)n2)cc1I |
53,632,643 | OCCNCCCOc1cccs1 |
97,979,296 | Cc1ccn2c(/C=C(\C#N)C(=O)NC[C@H]3CCCO3)cnc2c1 |
155,745,085 | CCC1=C(C)C(OC)=CCC=N1 |
140,674,183 | CCCCC(CC(=O)OCC)c1ccccc1C(=O)OCC |
145,119,708 | C=C/C=C(\C)OCC(O)CN1C=C(CO)NN1 |
1,250,073 | C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1c[nH]c(=O)[nH]c1=O |
70,384,113 | COCCOc1nc(N)nc2c1ncn2[C@]1(CO[Si])C[C@](c2ccccc2)(C(C)(C)C)[C@]1(O)c1ccccc1 |
162,756,239 | CNC(=O)CCCCCCCCCCCCCCCc1ccccc1 |
41,177,136 | C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C1 |
9,929,362 | COC1CCC(C2c3sccc3CCN2C(=O)/C=C/c2ccoc2)CC1 |
159,562,881 | COc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1C1CCN(C2CCCCCC2)CC1.COc1ccc(F)cc1C1(F)CCN(C[C@H]2C[C@H]3C=CC2C3)CC1.COc1ccccc1C1(C#N)CCN(C2CC3CCC2C3)CC1.Cc1ccc(C)c(C2(O)CCN(C3CC4CCC3C4)CC2)c1 |
168,999,629 | CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(C)(CCOc6cc([C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)C)on6)CC5)nc4c3F)c12 |
97,183,977 | COC(=O)[C@@H]1C[C@@H](OC)CCN1 |
166,738,607 | CCN(CCCC[C@H](NC(=O)C(CC1CCCCC1)NC(=O)[C@H](C)N(C(=O)CNC(=O)CC(C)C)c1ccccc1C)C(=O)NCC(N)=O)C(C)C |
144,544,635 | Cc1cc(-c2ccc(Cl)c(Cl)c2)ncn1.O=CNSc1ccccc1 |
70,899,763 | CCS(=O)(=O)NC(=O)C1C(c2ccc[nH]c2=O)c2c(ccc3ccoc23)N1Cc1cc(F)ccc1F |
16,340,162 | O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(c2ncccn2)CC1 |
163,215,857 | CCC(=O)N1[C@H](Cc2ccccc2)CS[C@H]1S |
169,964,253 | CC#CC(=O)CNCCCCOCCc1cn[nH]n1 |
162,065,461 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cncnc1-c1c2ccccc2cc[n+]1C.Cc1cncnc1-c1cc2ccccc2c[n+]1C.Cc1cncnc1-c1ccc2ccccc2[n+]1C.Cc1ncncc1-c1cc2ccccc2c[n+]1C.Cc1ncncc1-c1ccc2ccccc2[n+]1C |
11,221,509 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC |
163,392,893 | CC(CNC(=O)COc1ccc(C2CCC(=O)NC2=O)cc1)CC(C)(C)CC(=O)NCCCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 |
122,664,840 | CCNc1ccc(S(=O)(=O)NC(=O)CC[C@@H](C)[C@H]2CCC3C4C[C@H](CC)[C@@H]5CCCC[C@]5(C)C4CC[C@@]32C)c(F)c1 |
144,785,668 | CNSc1ccc(CNC(=O)N2CC(C)(C)c3nc(Br)ccc32)cc1 |
74,230,510 | CSCCN1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2F)CC1 |
154,635,525 | C[C@@H](c1ccc(Cl)cn1)n1c(N2CC[C@@H](F)[C@H](N)C2)nc2ccc(Cl)cc21 |
124,364,460 | CO[C@@H](C)C[C@@](C)(O)C(=O)O |
41,137,513 | Cc1ccc(-c2csc(N3C[C@H](C(=O)O[C@H](CCCl)C(=O)c4ccc(F)cc4)CC3=O)n2)cc1 |
134,356,329 | C=N/C(CNc1ccc2c(c1)NC(=O)C2(C)C)=N\N1C=CN=C(N2C[C@H](O)C[C@H]2c2ccccc2)C1C |
146,325,758 | CCOC(=O)c1ccc(Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1 |
68,788,603 | CCOC(=O)c1cc2ccncc2nc1C(F)(F)F |
93,017,839 | COc1ccc(CN2C[C@H](C(=O)Nc3ccc(C)cc3)CC2=O)cc1 |
95,867,056 | CCc1nc2c(c(N[C@H](c3cc(C)ccn3)C3CC3)n1)CCNCC2 |
41,468,705 | COc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 |
169,957,146 | CC/C=C\C=C(\N)Nc1ccc(OC)cc1S |
5,092,257 | COC(=O)c1sccc1S(=O)(=O)Nc1cccc(Br)c1 |
97,611,061 | Fc1ccc([C@H]2OCC[C@@H]2NCc2cscn2)cc1F |
88,627,892 | COC(=O)[C@H]1[C@@H](NC(=O)/C(=N/OC(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O |
53,636,446 | CC[C@H](C)[C@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
139,460,637 | CC(C)C(O)(c1cccs1)C(C)(C)C(C)(C)C |
157,041,335 | CCOC(=O)c1c(F)ccc2c1O[B-]1(C=C2)O[C@@H](c2ccc(C)cc2)[C@H](CC)[NH+]1C |
168,912,339 | F[C@H]1CN2CCCC2(COc2nc(N3CC4CCC(C3)N4)c3ncc(-c4cccc5cccc(Cl)c45)cc3n2)C1 |
126,366,958 | CCC(C)(C)[C@@H]1CCC2=NN(C(=O)OC(C)(C)C)[C@](O)(C(F)(F)F)[C@H]2C1 |
161,410,811 | C.Cn1cc(-c2ccccc2C(=O)N(CCCOc2ccc(F)cc2)C2CCC2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(c1ccccc1I)N(CCCOc1ccc(F)cc1)C1CCC1 |
17,782,617 | COC(=O)CCCc1ccc(C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=[N+]=[N-])cc1 |
5,213,040 | Cn1cnnc1SCc1c(C(=O)NN=Cc2cc(F)ccc2F)nnn1-c1nonc1N |
169,013,950 | CC(C)[C@@H](CO)C(=O)C(C)(C)C |
155,369,915 | C=C/C=C\C(=C/C)n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(/C(C)=C/C)c4c3)ccc21 |
71,075,785 | COC(=O)COc1cccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)c1 |
24,669,553 | Cc1ccc(-c2nc(CSc3nnc(C4CC4)n3CCC(N)=O)no2)cc1 |
71,205,093 | COC(=O)CCC(=O)Nc1cc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)ccc1C |
22,441,612 | CC(C)c1ccc2c(c1)OCN(CCOC1SC(=O)N(Cc3ccccc3)C1=O)C2=O |
20,444,849 | Nc1ccc(N)cc1.Oc1cccc2ccccc12 |
144,314,163 | CC.CC.CC.CCCN(CCC)C(=O)c1cccc(-c2ccc(OC3=CC4CC4C=C3)cc2)n1 |
168,884,069 | CC1C[C@H](OC(=O)NCCNC2=NCCN2)[C@@H]1C |
163,452,643 | N#Cc1cccc2c1sc1ccc3[nH]c4ccccc4c3c12 |
124,988,899 | COc1cccc(OC)c1CN1CCO[C@H](c2cc(Nc3ccccn3)cc(C)n2)C1 |
156,193,504 | COCCN1CCN(CCCc2cccc3c2C(=O)NC3=O)CC1 |
5,506,677 | COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 |
141,111,321 | CN(C(=O)NCCc1ccccc1)c1cccc(-c2ccccc2)n1 |
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