CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,762,186 | [N-]=[N+]=NC[C@H](O)COc1ccc(F)cc1 |
122,168,235 | Fc1ccc(F)c(CNCc2ccn(C(F)F)n2)c1 |
91,797,509 | Cc1n[nH]nc1C(=O)N[C@@H]1COCC[C@@H]1OCC(=O)O |
41,511,694 | CCOc1cc2c(cc1NC(=O)CNC(=O)NCc1ccc(F)cc1)O[C@H](C)C2 |
69,578,353 | CC(=O)N1CCN(C(C)Nc2ccccc2C(=O)O)CC1 |
157,553,968 | C.C.C.C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OC(C)(C)C)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](OC(C)=O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@@H](C(C)C)NC(=O)c2nc1sc2C.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC=O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](OC(C)=O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@@H](C(C)C... |
136,597,382 | CCN1C[C@H](C)n2c(c(OC)c3c(=O)n4nc(c32)NCCCCCCN(C)CC(=O)c2cc(F)ccc2C4)C1=O |
134,416,673 | CC1(S(=O)(=O)NC(=O)c2cc(F)c3nc(N4C5CC(NCc6c(-c7c(Cl)cccc7Cl)noc6C6CC6)CC4C5)sc3c2)CC1 |
3,735,507 | Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1 |
78,318,924 | Cn1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1 |
89,245,657 | Cc1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCN2S |
167,128,272 | Clc1ccc2c(c1)oc1cc3sc(-c4ccc(-c5ccccc5)cc4)nc3cc12 |
18,637,061 | CCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)[C@@H](C)Cc1ccc(OC(=O)C(C)(C)C)cc1 |
122,524,443 | Cn1ncc2cc(-c3cc(C(=O)O)ncn3)cc(Cl)c21 |
146,595,420 | CC(=O)NC1C(OCCCNC(=O)COc2ccc(-c3cccc(C(=O)NCCNC(=O)CCCC(N)=O)c3)cc2)OC(CO)C(OC(OC(CO)C(C)O)C(O)COC(OC(CO)C(C)O)C(O)CO)C1O |
156,039,092 | O=C1CCN2C(=N1)OC[C@H]1O[C@@H]2CC1O |
129,072,701 | CC[C@H]1CN(C(=O)Nc2ccc(OC)c(C)c2)CCN1c1nc(N)nc2ccnn12 |
136,451,135 | COC(=O)NC(=Nc1ccc(NC(=O)C2CCCC2C(=O)O)c([S+]([O-])c2ccccc2)c1)NC(=O)OC |
100,399,448 | C=CCNC(=O)c1cc(N(C)S(=O)(=O)c2ccccc2)ccc1Cl |
25,269,732 | N#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-] |
44,404,073 | CNC(=O)c1ccc(Cl)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c1 |
138,617,655 | C[C@@H](Oc1nc(-c2cnn(C3CCCCC3)c2)cc2nn(C)cc12)C1CNC(=O)C1 |
97,557,531 | COc1ccc(F)cc1CS[C@@H](C)C(N)=O |
142,465,240 | CCC(=O)Oc1cccc(-c2ccc(F)c(C)c2)c1 |
138,685,110 | CCC(C)(C)Nc1ccc(C)cc1 |
97,474,659 | O=C(CCc1ccccc1)N1CCC2(CC1)CO[C@H](COCC1CC1)C2 |
118,109,762 | COC(=O)[C@]1(C)CCCN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1F |
125,565,309 | Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@H]2SCC(=O)N2c2ccc(Cl)cc2)c1 |
89,226,291 | OCC1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@@H](O)C(O)[C@@H]1O |
141,431,880 | CCc1cc(-c2nc(N(CC)CC)c(COCc3ccc(Br)cc3)s2)ccn1 |
154,652,687 | CC1(N[S+]([O-])C(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC1 |
121,409,759 | Cn1ccc2cc(N(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CCCN4CCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)cnc21 |
69,225,553 | O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3ccc(F)c(F)c3)c2=O)CC1)c1ccn[nH]1 |
25,069,719 | COc1cc(OC)c2c(=O)cc(-c3ccc(OC(=O)CCOC(=O)[C@@H]4N5C(=O)[C@@H](NC(=O)Cc6ccccc6)[C@H]5SC4(C)C)cc3)oc2c1 |
153,381,961 | CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3c(-c4nccs4)ccc(O)c3o1)C2 |
57,966,324 | O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1 |
136,469,382 | Nc1nc2[nH]cc(Cc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1 |
95,778,474 | C[C@@H](CO)CS[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1 |
57,946,516 | O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3sc4c(c23)CCNC4)cc1 |
13,172,604 | CC(Cl)COP(c1ccccc1)c1ccccc1 |
40,473,073 | COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NCCC(C)C)c1ccc(OC)cc1 |
98,339,749 | Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H](Br)[C@H]4Br)[C@H]3C2=O)cc1 |
40,637,464 | CCN(CC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 |
25,501,601 | CN(C(=O)CN1C(=O)c2ccccc2C1=O)[C@H]1CCc2ccccc21 |
159,244,518 | CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5c4)cc3)cc21.c1ccc(-c2cc(-c3ccc(-c4ccc5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5c4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc(-c6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)cc6)cc5c4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc... |
124,407,935 | NC[C@H]1CNC[C@H](COc2ccccc2)C1 |
160,837,799 | CCC1(C(=O)O)CC1C1N=C2C=NC=CN2C(c2ccc(OC)cc2)C1C |
41,167,662 | COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)C2CC2)cc1 |
143,024,523 | COc1ccc(F)cc1C(C)(C)CC(O)(C/C(N)=C/c1ccncc1)c1ccccc1 |
143,172,215 | COC(=O)c1cc(F)c(C(F)(F)F)cc1NO |
57,803,892 | [H]/N=C(\N)c1ccc(NC(c2ncc(-c3ccccc3NS(C)(=O)=O)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1 |
144,720,786 | CC.CC(C=O)Nc1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 |
143,898,048 | C=O.C=O.CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NC1(C)CC1.CCn1c(=O)[nH]c2ccccc21.NC(=O)C1CCCN1C(=O)CNc1ccc(F)c(C(F)(F)F)c1 |
169,278,432 | CC(C)C[C@H](NC(=O)[C@@H]1CCCCN1C)C(=O)O |
70,799,329 | Cc1ccc(Cn2c(C(=O)N3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc3ccccc32)cc1 |
142,812,042 | Cc1ccc(NC(=O)c2oc3c(C)cccc3c2NC(=O)C2CCN(C(C)C)CC2)nc1 |
118,021,835 | CCOC(=O)c1c(C(F)(F)F)nc2ccc(Br)cc2c1C(F)(F)F |
59,196,732 | Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)oc1Br |
140,168,295 | CC(C)NC(=O)Cn1c(-c2ccc(F)c(C(F)(F)F)c2)nc2ncc(OCCCN3CCCCCC3)cc2c1=O |
92,325,603 | COC(=O)[C@H](CCSC)NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12 |
97,637,255 | O=C1CC(c2ccco2)CC(=O)C1=C1SC2=C(S1)S[C@H]1c3ccccc3C[C@@H]1S2 |
57,366,416 | CC(C)(C)OC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 |
148,238,722 | CC1NCCC1c1cc2c(Nc3cc4ncsc4cc3F)ccnc2s1 |
16,219,344 | COc1cc([N+]#N)c(OC)cc1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl.Cl[Zn]Cl |
90,087,640 | CO[C@@H]1OC(CO)[C@H]2O[C@@H]3OC(CO)[C@@H](OC)[C@H](O)[C@@H]3N(C(C)=O)C(SC)c3[nH]cc4c3OCCOCCOc3c[nH]c(c3OCCOCCO4)C3SCC(=O)N3[C@H]3[C@@H](OC[C@@H](O)C(CO)O[C@H](C)[C@@H](C)N(C(C)=O)C(SC)c4[nH]cc5c4OCCOCCOc4c[nH]c(c4OCCOCCO5)C(SC)N(C(C)=O)[C@H]1[C@H]2O)OC(CO)[C@H](OC)[C@H]3O |
59,172,034 | C(=C(c1ccco1)c1ccco1)N(c1ccccc1)c1ccc(C2(c3ccc(N(C=C(c4ccco4)c4ccco4)c4ccccc4)cc3)CCCC2)cc1 |
90,132,576 | C=CCOC(=O)N1c2cc(C)c(C)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O |
166,817,733 | CO[C@@H](/C(C)=C/C(C)CCS(=O)(=O)c1ncccn1)[C@@H]1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21 |
88,966,132 | CNSc1cc(O)c(C(=O)Nc2csc(-c3ccc(C)c(F)c3F)c2C(=O)O)cc1N |
22,458,259 | N#Cc1ccc(CNC(=O)OC2CCNCC2)cc1 |
86,584,114 | CC(C)(C)OC(=O)N[C@@H](COc1cc(C#N)ccc1OCc1ccccc1)CC(=O)OCc1ccccc1 |
163,295,259 | COc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)NC[C@H]4CCn5c(C)nnc5C4)CC34CC4)[nH]n2)c(F)cn1 |
70,465,612 | Fc1ccccc1.NC(=O)O |
153,143,507 | COC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1 |
69,701,632 | CN1CC[C@H]2Nc3ccc(S(=O)(=O)c4cccc(F)c4)cc3[C@@H]2CC1 |
154,995,888 | CCCC(NC(=O)c1cc(C(=O)O)c(-c2cc(Cl)ccc2-c2nc3ccc(OC)cc3[nH]2)cc1C)c1ccccc1 |
92,988,650 | O=C(NCc1cccnc1)c1coc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)C2CC2)CC3)n1 |
45,894,759 | Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(-c3ccccc3)no2)n1 |
7,021,371 | NNC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 |
118,463,194 | CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(Cl)c(-c4ccc5ccccc5n4)c3)c(Cl)c2)S1(=O)=O |
67,431,781 | C=C[Si](C)(C)CN1CCCCCC1 |
68,529,340 | O=P(OCc1ccc(C2CCCCC2)cc1)(c1ccccc1)c1ccccc1 |
161,221,989 | CCOC(=O)OC(=O)CCCCc1cccs1 |
140,599,384 | CN(C)/C(N)=N\C(N)=N\CCc1ccccc1 |
68,574,148 | Cc1ccc(NCCO)cc1NCCO |
67,641,083 | COC[C@H](C)NC1CCC(Nc2cc(-c3cncc(NCC4CC4)c3)c(Cl)cn2)CC1 |
154,181,843 | O=C(Cc1cccc(OC(F)(F)F)c1)C1=C(O)c2cccnc2N(c2cccc(OC(F)(F)F)c2)C1 |
89,548,316 | CCNC(=O)CCc1cc2c(C=O)c(O)ccc2s1 |
24,235,100 | CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 |
158,126,637 | C.COC(=O)c1cc2ccccc2n1COC(=O)Cc1ccc([N+](C)(C)C)cc1 |
18,723,937 | OC[C@H]1O[C@@H](OCC2CCCC2)[C@H](O)[C@@H](O)[C@@H]1O |
95,617,733 | CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1 |
50,846,948 | CNC(=O)c1sc2ccc(NC(=O)c3cnccn3)cc2c1OC |
9,867,891 | COC(=O)C1=C(C)NC(c2ccccn2)=NC1c1cccc2sc(-c3ccccc3)nc12 |
158,236,344 | Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.Brc1ccc(-c2cccc3c2oc2ccccc23)cc1.C.CC(=O)N(c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1)c1ccc(-c2cccc3c2oc2ccccc23)cc1.CC(=O)Nc1ccc(-c2cccc3c2oc2ccccc23)cc1.CC(N)=O.Cc1ccc(Br)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc32)cc1 |
57,938,114 | C=CCCC1CCC(C2CCC(CC)CC2)C(=O)O1 |
53,796,242 | CC#CCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)C(F)(F)F |
54,396,961 | CC=C(c1ccccc1)N(C(=O)CCl)C(=O)COCC |
21,082,196 | CC[Si](CC)(CC)OC(c1ccc2c(c1)CC(C)N2C(=O)Cc1ccccc1)(C(F)(F)F)C(F)(F)F |
153,398,416 | CC.CC.CCOCc1cccc(COCCN(C)C)c1 |
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