CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
270,828 | CC1(C)N=C(N)N=C(N)N1c1ccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)cc1 |
95,300,929 | Cc1ccc(-c2nc(CN[C@@H]3CCc4ncnn4C3)cs2)cc1 |
162,491,944 | Cc1nc(-c2cccc(-c3ncnn3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2)nn1-c1ccccc1O.[Pt] |
168,075,921 | CS(=O)(=O)O[C@@H]1CCO[C@@H]1CO |
51,899,429 | O=S(=O)(NC[C@H]1CN(Cc2ccccc2)CCO1)c1ccccc1F |
71,233,054 | CCOc1ccc(C(=O)c2ccc(Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1 |
145,349,457 | CC(F)(F)F.COC(=O)C(C)(C)C.NCC#Cc1cn(C2CCC(CO)O2)c2nc(N)[nH]c(=O)c12 |
167,024,814 | CNc1ccccc1C1=CC2=CC=CC3=CC(c4ccc(N(C)C)cc4NC)=NC(=N1)N23 |
10,143,481 | COc1ccc(C2=Cc3cc(C4c5ccc(OC)cc5OCC4c4ccc(OC)cc4)c(OC)cc3OC2)cc1 |
67,261,783 | O=C1CCCc2c1sc1ccc(-c3ccccc3)cc21 |
145,035,612 | CC(C)(C)CC(=O)Nc1cncc(-c2ncc3[nH]nc(C4=CNc5c(-c6ccc(F)s6)ccnc5N4)c3c2F)c1 |
158,640,553 | O=C(Cc1ccc(Br)cn1)C(Oc1ccc(Br)cc1)c1ccc(Cl)cc1 |
139,932,448 | CN(C)c1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c3ncccc32)cc1 |
56,960,960 | COCc1cc(N2CCOCC2)cc2c1nc(C)n2Cc1cccc(C(F)(F)F)c1C |
136,491,805 | CCOC(=O)CCc1ccc(C(=O)c2c(O)n(C(C)=O)c3c2=CC(C)C(F)C=3)cc1 |
88,846,207 | CCCCOCCCC(N)=O |
25,687,125 | Cc1ccc(NC(=S)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 |
125,968,578 | CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N/c1ccc(F)cc1 |
68,467,196 | CC(c1ccc(O)cc1O)N1CCCC1(O)C(=O)O |
69,492,102 | C1=CC2=C3CNCC3CC2C=C1 |
159,816,246 | CC[C@@H]1c2nncn2-c2cnc(-c3cn[nH]c3-c3ccccc3)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(/C(=C/N(C)C)C(=O)c3ccccc3)nc2N1C1CCCC1.CF.NN |
132,048,067 | CCC(CC)(CC1CCCCCCCCCCCCC1)SC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(C3=CN4C(=O)c5cc(OC)c(OCCCOc6cc7c(cc6OC)C(=O)N6C=C(c8ccc9c(c8)OCO9)CC6C=N7)cc5N=C[C@@H]4C3)cc2)C(C)C)C1=O |
140,828,334 | CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc([Sn](C)(C)C)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
85,995,302 | CCOC(=O)CON=C(C)c1cccc(O)c1 |
168,256,948 | CC1COc2cc(-c3noc(C(F)(F)F)n3)ccc2CN1C(=O)C1(C)COC1 |
170,214,006 | CC(=O)Cc1cnc2c3ccccc3c3c(C)cccc3n12 |
68,802,533 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCc1cc(O)cc(C)c1O |
124,950,998 | CC(C)N1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)C[C@H]1C(N)=O |
140,075,821 | CCCCC(CC)COc1ccc(N(c2ccc(/C=C/c3ccc(Br)cc3)cc2)c2ccc(/C=C/c3ccc(Br)cc3)cc2)cc1 |
136,413,236 | Cc1cc(-c2nc3c(CC(C)C)nc(Cc4ccc(Cl)cc4)nc3o2)cc(C)c1O |
112,694,292 | CCC(=O)c1cccc(Br)c1C |
25,590,638 | C[C@@H](Oc1ccc(Cl)cc1Br)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 |
2,184,711 | CCc1cc(OCCCN2CCC[C@H](C)C2)ccc1Cl |
521,308 | CN1CCC23c4c5ccc(OCCN6CCOCC6)c4OC2C(O)C=CC3C1C5 |
67,454,323 | O=[N+]([O-])c1ccc(COCC(F)(F)F)cc1 |
165,400,364 | CC(=O)N(CCN(c1ccc(F)cc1)c1cccc(Br)c1)C(=O)OC(C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C |
70,997,416 | C[C@]12CN(c3cccc(S(C)(=O)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(CF)c3)C(=O)[C@@H]12 |
24,609,362 | Cc1ccc(Cn2c(=O)n(C)c3ccccc32)cc1 |
97,099,830 | CCN1CCN(C(=O)N[C@H](C)c2noc(-c3ccccc3)n2)CC1 |
161,858,114 | Cc1c(-c2ccc(C#N)c(N)c2N)cccc1-n1cnc2ccccc2c1=O.Cc1c(-c2ccc(C#N)c3nsnc23)cccc1-n1cnc2ccccc2c1=O |
92,173,449 | C=CCNC(=S)Nc1ccccc1[C@H](C)O |
13,522,000 | C[C@H]1NC(=S)S[C@@H]1C |
97,136,917 | CCCc1cc(C(=O)NCCN2CC[C@H](c3ccccc3C)C2)n[nH]1 |
69,089,518 | CCCCOC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2ccc(Cl)cc21 |
100,653,838 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 |
163,736,703 | CCC(COC)C1CC=CC1 |
146,860,797 | CCC(=O)OCCOC(=O)CCCCC1CCSS1 |
124,561,037 | COc1ccc(Cl)c([C@H](C)[C@H](O)c2ccnc(Cl)c2)c1 |
163,973,359 | C/C=C\C1C(=O)OC(=O)C1CC |
131,718,297 | CCOC(=O)CCc1ccccc1C(=O)c1cccc(C(=O)OCC)c1 |
166,457,527 | CC1(C)Oc2cc(OC3CCCCO3)ccc2C2C1=CCn1c(=O)n(-c3ccc(C(F)(F)F)cc3)c(=O)n12 |
156,549,557 | CCCS(=O)(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(Cl)ccc3C)n2)CC1 |
2,601,936 | Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1[N+](=O)[O-] |
163,513,598 | CC(OC(N)=O)c1cc2ccccc2[nH]1 |
139,825,427 | C=CC(=O)OCC[C@@H](C)CCCOc1ccc(C(=O)O)cc1 |
170,373,727 | CC1OC(O)NCCCOc2ccc3[nH]nc(c3c2)-c2cc(F)cc1c2 |
144,277,956 | Cc1ccccc1CN1CCC2(CC1)CN(Cc1ccc(C(=O)N3CCC(C(=O)c4ccccc4)CC3)cc1)C(O)O2 |
2,081,637 | C=CCn1c(C)cc(C(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)c1C |
166,074,215 | COc1ccc(Oc2cnc(F)c(C)c2)cc1N |
126,592,679 | COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)C3CC(C)(C)C3)n2-c2c(OC)ncnc2OC)c1 |
136,858,254 | O=C(N/N=C\c1ccccc1O)c1nn(Cc2ccc(Cl)cc2)cc1Br |
118,661,612 | O=C(O)NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2 |
129,914,683 | Cc1cnc(Cl)c2scnc12 |
87,114,941 | CC(C)COC(=O)NCC(O)C(c1ccc(N2CCOCC2)c(F)c1)[N+](=O)[O-] |
155,391,768 | O=C(O)c1nc(OCc2ccc(-c3ccccc3)cc2)ns1 |
1,160,405 | COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC |
87,331,027 | CCCC(CN(O)C(=O)c1nccc(Sc2cnc(Nc3ccc(NC4CCN(C(=O)O)CC4)cn3)s2)c1F)c1ccccc1 |
398,249 | COc1ccc2c3c1OC1C34CCN(C)C(C2)C4=CC(I)C1(OC)OC |
125,605,633 | CC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl |
14,323,528 | CCCC([N+](=O)[O-])[N+](=O)[O-] |
85,729,001 | CCCCOc1ccc2c(O)c(OC)c(=O)n(CCCC)c2c1 |
87,668,778 | C=CCn1cc[n+](CC=C)c1CC(=O)[O-] |
67,043,100 | CC(O)c1ccccc1N1CCC(NC2CCCC2)CC1 |
145,325,984 | C[S+]([O-])C(CCN1CCc2cc(-c3ccccc3F)ccc2C1=O)C(=O)NO |
124,043,044 | O=C(C1CCC1)N1CCCCCC1c1nnc(-c2ccccc2)o1 |
167,010,430 | Fc1ccc(C2=CCN(Cc3nc4cc(-c5noc(C(F)(F)F)n5)cnc4n3C[C@@H]3CCO3)CC2)cc1OCl |
118,397,035 | c1ccc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3cccc4c3Sc3ccccc3S4)c2)nc1 |
59,894,415 | Cc1cc(NC(=O)c2cc(C(=O)c3cccc4ccccc34)ccc2O)cc(C)c1C |
156,315,917 | CC(C)C1=CC(C2CC=CC3=C2OC2C=CC=CC32)CNC1C1=CCCC=C1 |
5,979,617 | COc1cc(/C=C/C#N)c(Br)cc1OCc1ccccc1Cl |
19,926,534 | CC1(C(=O)O)CCCC(Br)C1 |
1,104,854 | CC(=O)Nc1ccc([C@]2(O)COc3ccccc3O2)cc1 |
719,338 | O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccncc1 |
166,906,551 | CC(O)Cc1ncccc1C(=O)N1CCOCC1COc1cccc(O)c1C=O |
101,090,703 | N[C@@H](c1cccc2ccccc12)P(=O)(O)O |
156,893,856 | COC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CC3CCC(C2)O3)c2cccnc2)N(C#N)C1 |
169,930,156 | CCOC(C)(CCCOC(=O)C(C)(C)CC)OCC |
157,794,368 | COC(=O)[C@H](CCNC(=O)C(=O)CC1CCCCCC1)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1 |
7,395,222 | O=C1C(=O)N(CCO)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1 |
95,727,778 | COc1ccc(C(=O)N[C@@H]2CC(=O)N(Cc3cccc4ccccc34)C2)cc1O |
154,342,487 | CCN(CC)c1ccc(N=[N+]=[N-])cc1C#N |
98,135,968 | COCC(=O)NCC1CCC([C@H](NC(C)=O)c2ccccn2)CC1 |
159,797,593 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CCCSSCCNC(=O)c1ccccc1O |
156,128,702 | c1ccc(-c2ccc(N(c3ccc(N4c5ccccc5Sc5ccccc54)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c(-c3ccccc3)c2)cc1 |
84,818,895 | Cc1ccc2nc3c(cc(C(=O)N4CCN(c5ccccc5Cl)CC4)n3Cc3ccccc3)c(=O)n2c1 |
169,997,984 | Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2c(n1)C1(CCN(C)C1)C(=O)N(C1CCOCC1)C2 |
155,687,244 | CC1CNCCC(C(=O)C=C2CCc3c(nc(Cl)nc3N[C@H](C)c3cccc(C(F)F)c3F)C2)C1 |
88,988,998 | CC(CN(C)C)/N=C(/CC(=O)C(C)(C)C)C(C)C |
1,384,866 | CCOc1cc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)ccc1O |
37,898,389 | COc1ccc([C@@H](CC(C)C)NC(=O)CCc2ccc(C)cc2)cc1 |
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