CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,041,211 | CC(C)CC(C(=O)N[C@@H](CSCC[C@H](NC(=O)CC(C)(C)C)C(=O)O)C(=O)O)c1ccc(O)cc1 |
154,651,077 | CCN1CCC2(CC1)CC(N)C2 |
160,817,220 | O=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2ccnn2)cc1.O=C(OCc1ccccc1)c1ccc(OC[C@@H](O)Cn2nccn2)cc1.S.S |
142,188,024 | Nc1ccc(C(=O)N2CCNCC2)cc1C1=CC1 |
170,636,739 | CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(OCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)nc1)C(=O)O |
94,609,236 | CCOc1ccc(Cl)c(C(=O)N[C@H](C)c2sc(C)nc2C)n1 |
139,316,424 | N[C@H]1c2ccccc2C=C[C@@H]1c1ccccc1 |
130,263,332 | c1cncc(-c2ccc(-c3cc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5ccc6oc7ccccc7c6c5)c4)nc(-c4ccc5ccccc5c4)n3)cc2)c1 |
162,034,662 | C=CC1CC(/C=C/c2ccccc2)CC1COC(=O)c1ccccc1.O=C(OCC1CC2C=CC1C2)c1ccccc1 |
9,116,503 | C[C@@H]1C[C@H](C)CN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1 |
46,916,321 | O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1cccs1 |
124,099,912 | COCC(=O)N[C@H]1CCNC(=O)c2cc(F)ccc2OC[C@@H]2C[C@H](N3CCN(C)CC3)CN2C1=O |
40,942,760 | COC(=O)c1cccc(OC[C@@H](O)CN(C)Cc2ccc(OC(F)F)c(OC)c2)c1 |
118,421,979 | NCC1O[C@H](O[C@@H]2C(N)C[C@@H](N)C(O[C@@H]3OC(CO)[C@H](O)C(N)C3O)[C@H]2O)C(N)C[C@@H]1O |
122,513,765 | CCOC(=O)[C@@H](C)OC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(F)cc1Cl |
7,376,118 | Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(Br)cc2)c1 |
141,504,228 | Nc1ccc(S(=O)(=O)O)cc1OCCCS(=O)(=O)O |
148,344,776 | C[C@@]1(F)[C@@H]2[C@@H](O)CC[C@@H]21 |
67,017,333 | OC(Cc1ccccc1)[C@@H](O)[C@H](O)COCc1ccccc1 |
17,378,998 | O=C(O)CCCC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 |
25,162,391 | O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccc(F)cc1 |
141,533,597 | CCO[C@@H]1C=C2CC[C@H]3C4=CC(=O)C[C@@]4(C)[C@H](O)C[C@@H]3[C@@]2(C)CC1 |
67,820,804 | C=CCc1ccc(OC(=O)C2CCC(CC=C)CC2)cc1 |
25,103,173 | CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(CNCC2CCOCC2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1 |
13,983,634 | O=c1c(-c2ccncc2)cc2cccnc2n1-c1ccccc1 |
168,897,741 | COc1cc2oc(=O)c(C(=O)O)cc2cc1C#Cc1ccccc1 |
44,539,152 | CC1(C)CC[C@]2(C(=O)NCCO)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
2,059,200 | CC(=O)c1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccc(C)cc2)c1 |
144,358,049 | C=C(Cl)C1CC2CC1C1C3C=CC3C21 |
3,552,609 | CCOc1ccc2ccccc2c1C(=O)Nc1scc(-c2ccccc2Cl)c1C(=O)OC |
160,664,261 | C=CC(=O)OCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCC(C)OC(=O)CCC2(C)CC(NC(=O)OCCOC(=O)C=C)CC(C)(C)C2)C1 |
57,996,981 | CCCCC1CCC(c2ccc(-c3ccc(C4CCC(C(F)(F)Oc5cc(F)c(F)c(F)c5)CC4)c(F)c3)cc2)CC1 |
143,184,513 | CCCCCCn1c(-c2ccc(N(C)S(C)(=O)=O)cc2)c(C#N)c2ccc(OC)cc21 |
1,897,523 | C=C(C)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 |
69,641,795 | OCC(O)CC1(C2(C3CCCCC3)CCCC2)CC1 |
87,855,515 | Cc1cc(C)c(/C=C2/C(=O)N(COC(=O)CCC(=O)OC(=O)CCC(=O)O)c3ccccc32)[nH]1 |
95,798,796 | Cn1cc(-c2cc(C(=O)N3CCC([C@@H]4CC(=O)c5cc(F)ccc5O4)CC3)no2)cn1 |
117,855,774 | O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1COP(=O)(OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21 |
8,093,399 | CCOC(=O)C1=C(COc2ccccc2Cl)N(C)C(=O)N[C@H]1c1ccc(C)cc1 |
56,639,852 | C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)CC1)c1ccc(F)cc1 |
159,847,488 | C.C.C.CSCCC(N)C(=O)O.CSCCC1NC(=O)NC1=O.O=C=O.O=COO.O=COO |
156,121,869 | CC=C(/N=C(\C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(-n3c4c(c5c3CCC=C5)C=CC=CC4)cc2)cc1 |
125,619,722 | COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2[C@@H]1c1ccc(C(=O)OC)cc1 |
130,398,225 | Brc1ccc2c(c1)ncn2-c1cccc2ccccc12 |
139,865,673 | CC1CCc2c(cc(F)c(C3CCC4CC(/C=C/F)CCC4C3)c2F)C1 |
158,968,649 | CC(C)CCOc1ccc([C@@H]2COc3c(ccc4c3CCC(C)(C)O4)C2)c(OCc2ccccc2)c1.CC(C)CCOc1ccc([C@H]2COc3c(ccc4c3CCC(C)(C)O4)C2)c(OCc2ccccc2)c1.CC1(C)CCc2c(ccc3c2OC[C@@H](c2ccc(OCc4ccccc4)cc2OCc2ccccc2)C3)O1.CC1(C)CCc2c(ccc3c2OC[C@H](c2ccc(OCc4ccccc4)cc2OCc2ccccc2)C3)O1.CCc1ccc([C@@H]2COc3c(ccc4c3CCC(C)(C)O4)C2)c(OCc2ccccc2)c1.CCc1ccc(... |
51,853,283 | Cc1cc(C(=O)N2CCN3CCC[C@H]3C2)c2c(C)noc2n1 |
70,279,470 | CSc1cccc(COCCC(O[Si](C)C)C(C)(C)C)c1N |
69,050,225 | O=C(O)[C@@H]1CN(CC2Cc3c(Cl)cc(Cl)cc3CN2)C[C@@H]1CCCB(O)O |
20,562,847 | CNC(C)=O.Clc1ccccc1 |
163,930,256 | c1ccc(-n2c3ccccc3c3c2ccc2c4c5c6ccncc6c6nccn6c5ccc4n(-c4ccccc4)c23)cc1 |
156,441,716 | CCOC(=O)c1ncn(-c2ccc(C)nc2)c1C |
4,750,859 | C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OCC)cc2)c1=S |
40,984,095 | COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc4ccccc4n32)cc1OC |
25,986,601 | COc1cccc(Cn2nccc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c1OC |
88,094,609 | CCCCc1ccc(NC(=O)c2c(O)c(C)cc(C)c2O)cc1 |
145,397,638 | CC1CCN(C)C1.CNCC(C)(C)CC(C)(C)CC=O.COC |
152,333,145 | CNC(=O)c1ccc(C(=O)O)n([C@H](C)c2ccccc2)c1=O |
9,183,544 | COc1ccc(Cl)cc1CN(C)C(=O)CCc1c(C)nc(SC)nc1C |
54,078,100 | CC1CCN(C(=O)[C@@H](N)Cc2ccc(C#N)cc2)CC1 |
53,513,052 | NC(=O)Cc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)cc1 |
155,408,493 | CCCC(c1cnc2ccc(CN3CCC(c4cccc(O)c4)(N(C)C)CC3)cc2n1)N1C[C@@H](C)N[C@@H](C)C1 |
155,101,132 | C/C(=C\C(=O)O)C(=O)O.Cc1cnc(C(=O)O)c[n+]1[O-] |
57,480,670 | COc1ccc(N(C(=O)C(F)(F)F)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)cc1 |
19,042,886 | N#CCc1c[nH]c2ccc(Oc3ccccc3)cc12 |
117,679,751 | CCN(COOCCOCCOCCOCCOCCOCCCCCOCCO)S(=O)(=O)C(F)(F)C(F)(F)F |
132,032,214 | Cc1cc(OP(=O)(O)OC2COC(n3ccc(N)nc3=O)C(F)[C@H](F)[C@H](O)C2)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2 |
139,789,722 | CNC(=C[N+](=O)[O-])NCCSCc1csc(CN2CCC(OCc3ccccc3)CC2)n1 |
168,956,696 | CC(C)(C)Cn1cc(CN[S+]([O-])C2CC(O)(O)C2)c2ccc(-c3cccnc3C(F)(F)F)cc21 |
100,497,935 | C[C@H](CNC(=O)CCCN(c1c(F)cccc1F)S(C)(=O)=O)c1ccccc1 |
53,148,686 | CCN1CCn2c(nc3cc(C(=O)Nc4ccc(Br)cc4)ccc32)C1=O |
157,117,966 | CCCOc1ccnc2cc(OC)ccc12.COc1ccc2c(Cl)ccnc2c1.COc1ccc2c(OCCn3cc(Br)ccc3=O)ccnc2c1.O=c1ccc(Br)c[nH]1 |
140,538,576 | CCCN[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O |
56,737,379 | CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cnnc2)CC1 |
143,904,422 | CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CC=CC2)c1 |
98,787,227 | CC(=O)NCc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C[C@@H]2C)s1 |
144,043,853 | CC.CNCCN(C)C1CCC(C)CC1 |
10,240,163 | CC(C)CCN(C)C(Cc1cscn1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1 |
161,727,441 | Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12 |
88,936,808 | CCCCOc1c(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc(Cl)c(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)c1[N+](=O)[O-] |
129,096,059 | C=C(C)[C@@H]1CC[C@]2(C(=O)N3C[C@H](OCCOC)C[C@H]3c3nc(-c4ccccc4)cn3CCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
137,406,450 | COc1cc(OC(F)(F)F)ccc1Oc1cc([C@@H]2C[C@H]2C)ncc1C(=O)Cl |
123,245,858 | COc1ccnc(-n2nc(C(=O)N[C@H](CO)C(C)(C)C)c3c2[C@@H]2C[C@@H]2C3)c1 |
124,302,363 | CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n32)cc1 |
57,035,303 | CS(=O)(=O)Nc1cccc(NS(=O)O)c1 |
166,758,382 | CCC(C)([C@H]1COC(=O)C(C)(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN1C)N(C)C(=O)CN(C)C |
117,717,794 | Cc1cc(C(N)=O)c(NC(=O)C(C)(C)O)s1 |
86,743,169 | CC(=O)Oc1cc(C)c(C(=O)O/N=C(/C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4cc(C)nc5nc(C(=O)OC(c6ccccc6)c6ccccc6)nn45)CS[C@H]23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1OC(C)=O |
145,693,475 | CC.CCc1cc2cccc(Cl)c2c(=O)n1C1CC1.Nc1ncnc2nc[nH]c12 |
95,846,102 | Cc1cc(C)nc([C@@H]2CCN(S(=O)(=O)c3cn[nH]c3)C2)n1 |
159,135,464 | C=C.O=C1CCC2(CC1)Cc1ccccc1C2Cl |
90,755,019 | NC1CCC1C=O |
135,381,652 | O=C(O)NCCc1ccc2ccccc2c1F |
20,150,976 | CCCC1CCC(OC(=O)C2(C#N)COC(CCC)OC2)CC1 |
145,667,892 | CNc1cc(C(=O)C2CNC2)ccc1OC=O |
153,881,212 | CN(C)CCOC1c2ccccc2C(=O)N1c1ccccc1 |
142,629,023 | C#CCc1ccccc1-c1ccc(C)cc1 |
51,051,724 | Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)c(Cl)c1 |
95,122,293 | CN(CC1(CO)CCCC1)c1nccc(N2CCC[C@H](O)C2)n1 |
158,727,759 | BrCc1ccccc1.O=C(NC(CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21.O=C(NC(CCO)C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)SOCc1ccccc1.O=COO |
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