Datasets:

yunhengzounvidia
/

geomconf-rlvr

num_atoms int64 15 148	smiles stringlengths 11 173	comment stringlengths 20 182	atoms listlengths 15 148	coordinates listlengths 15 148	xyz_content stringlengths 765 7.41k	file_id stringlengths 10 13	source stringclasses 1 value
31	NNC(=O)Cn1c2ccccc2c2ccccc21	SMILES='NNC(=O)Cn1c2ccccc2c2ccccc21'	[ "N", "H", "H", "N", "C", "O", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -3.32015443, 0.88958591, 1.91939354 ], [ -4.2364459, 0.99224347, 1.47992826 ], [ -3.35856843, 0.04873033, 2.49865913 ], [ -2.39264512, 0.70027614, 0.87587309 ], [ -2.78169632, 0.33281079, -0.36019099 ], [ -3.93262959, 0.054387...	31 SMILES='NNC(=O)Cn1c2ccccc2c2ccccc21' N -3.32015443 0.88958591 1.91939354 H -4.23644590 0.99224347 1.47992826 H -3.35856843 0.04873033 2.49865913 N -2.39264512 0.70027614 0.87587309 C -2.78169632 0.33281079 -0.36019099 O -3.93262959 0.05438703 ...	geomconf_0	geomconf
54	Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3ccccc3Cl)nc2n(C)c1=O	SMILES='Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3ccccc3Cl)nc2n(C)c1=O'	[ "C", "N", "C", "O", "N", "C", "N", "C", "N", "C", "C", "C", "O", "S", "C", "C", "O", "N", "H", "C", "H", "H", "C", "C", "H", "C", "H", "C", "H", "O", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "Cl", "H", "H", ...	[ [ -5.61141729, -0.09030179, -0.32450107 ], [ -4.21177626, 0.21416552, -0.56844151 ], [ -3.87688637, 1.55628598, -0.55849099 ], [ -4.71031284, 2.40843749, -0.35559031 ], [ -2.54931879, 1.87341225, -0.79172575 ], [ -1.60116959, 0....	54 SMILES='Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3ccccc3Cl)nc2n(C)c1=O' C -5.61141729 -0.09030179 -0.32450107 N -4.21177626 0.21416552 -0.56844151 C -3.87688637 1.55628598 -0.55849099 O -4.71031284 2.40843749 -0.35559031 N -2.54931879 1.87341225 -0.79172575 C ...	geomconf_1	geomconf
46	Fc1ccc(-c2nnc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)o2)cc1	SMILES='Fc1ccc(-c2nnc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)o2)cc1'	[ "F", "C", "C", "C", "C", "C", "C", "H", "H", "C", "N", "N", "C", "O", "C", "N", "C", "H", "C", "N", "C", "N", "C", "C", "C", "C", "Cl", "H", "C", "F", "F", "F", "H", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", ...	[ [ 6.05013704, 1.49164367, -0.00856529 ], [ 4.73523474, 1.38296652, 0.24433364 ], [ 3.83778191, 1.99921036, -0.61157894 ], [ 2.48730755, 1.90046763, -0.34334937 ], [ 2.04857469, 1.18540728, 0.76998222 ], [ 2.96985841, 0.56533372,...	46 SMILES='Fc1ccc(-c2nnc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)o2)cc1' F 6.05013704 1.49164367 -0.00856529 C 4.73523474 1.38296652 0.24433364 C 3.83778191 1.99921036 -0.61157894 C 2.48730755 1.90046763 -0.34334937 C 2.04857469 1.18540728 0.76998222 C 2....	geomconf_2	geomconf
50	NC(=O)C1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1	SMILES='NC(=O)C1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1'	[ "N", "C", "O", "C", "C", "H", "H", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "N", "C", "N", "C", "H", "C", "C", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "S", "H", "C", "C", "H", "H", "H", "H", "...	[ [ -7.46680737, -1.48024416, -0.12241929 ], [ -6.12160444, -1.53582251, -0.26917216 ], [ -5.48672819, -2.51152134, 0.06017888 ], [ -5.52396917, -0.2693117, -0.87952316 ], [ -4.07210207, -0.4833613, -1.31897938 ], [ -4.00203085, -...	50 SMILES='NC(=O)C1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1' N -7.46680737 -1.48024416 -0.12241929 C -6.12160444 -1.53582251 -0.26917216 O -5.48672819 -2.51152134 0.06017888 C -5.52396917 -0.26931170 -0.87952316 C -4.07210207 -0.48336130 -1.31897938 H -4.00203085...	geomconf_3	geomconf
42	COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C	SMILES='COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C'	[ "C", "H", "O", "C", "C", "C", "C", "C", "C", "N", "C", "O", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 2.47059798, 3.33167315, 0.71094149 ], [ 3.11070609, 3.39579797, 1.59643304 ], [ 2.05052304, 2.01163626, 0.47191697 ], [ 3.00791264, 1.0604763, 0.19844516 ], [ 4.37054348, 1.29212558, 0.16009611 ], [ 5.24410629, 0.25408882, ...	42 SMILES='COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C' C 2.47059798 3.33167315 0.71094149 H 3.11070609 3.39579797 1.59643304 O 2.05052304 2.01163626 0.47191697 C 3.00791264 1.06047630 0.19844516 C 4.37054348 1.29212558 0.16009611 C 5.24410629 0.254...	geomconf_4	geomconf
56	COc1ccc(C(CNC(=O)C(Cc2ccccc2)NC(N)=O)N(C)C)cc1	SMILES='COc1ccc(C(CNC(=O)C(Cc2ccccc2)NC(N)=O)N(C)C)cc1'	[ "C", "H", "O", "C", "C", "C", "C", "C", "C", "H", "H", "C", "N", "C", "H", "H", "H", "C", "H", "H", "H", "C", "N", "C", "O", "C", "N", "C", "O", "N", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "...	[ [ 2.68943477, 3.19150829, 0.46696872 ], [ 2.62015247, 3.30992699, 1.55230439 ], [ 1.42593908, 3.30049658, -0.14378078 ], [ 0.4277074, 2.45828915, 0.27259019 ], [ 0.60397595, 1.37047124, 1.11689711 ], [ -0.47152069, 0.55006242, ...	56 SMILES='COc1ccc(C(CNC(=O)C(Cc2ccccc2)NC(N)=O)N(C)C)cc1' C 2.68943477 3.19150829 0.46696872 H 2.62015247 3.30992699 1.55230439 O 1.42593908 3.30049658 -0.14378078 C 0.42770740 2.45828915 0.27259019 C 0.60397595 1.37047124 1.11689711 C -0.471520...	geomconf_5	geomconf
39	CCOC(=O)c1c2n(c3ccc(O)cc13)CCCCC2	SMILES='CCOC(=O)c1c2n(c3ccc(O)cc13)CCCCC2'	[ "C", "C", "H", "H", "O", "C", "O", "C", "C", "N", "C", "C", "C", "C", "C", "C", "H", "O", "H", "H", "H", "C", "H", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -4.22519159, -2.56880331, -0.79928589 ], [ -3.66721177, -2.10922074, 0.54118246 ], [ -4.45018625, -1.66690993, 1.16221941 ], [ -3.20978498, -2.95470285, 1.0663482 ], [ -2.69463944, -1.08329928, 0.37935477 ], [ -1.43615615, -1....	39 SMILES='CCOC(=O)c1c2n(c3ccc(O)cc13)CCCCC2' C -4.22519159 -2.56880331 -0.79928589 C -3.66721177 -2.10922074 0.54118246 H -4.45018625 -1.66690993 1.16221941 H -3.20978498 -2.95470285 1.06634820 O -2.69463944 -1.08329928 0.37935477 C -1.43615615 -1.4833...	geomconf_6	geomconf
58	COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N	SMILES='COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N'	[ "C", "H", "O", "C", "C", "C", "C", "N", "C", "C", "C", "N", "S", "C", "C", "H", "H", "N", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "H", "C", "O", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "C", "F", "F", "F", "...	[ [ 4.39867353, -0.77193743, -2.47708821 ], [ 4.51025677, -1.63464367, -3.14277101 ], [ 3.15892553, -0.80366766, -1.80895674 ], [ 2.98266864, -1.95348966, -1.02224708 ], [ 1.57996821, -1.99918664, -0.50050187 ], [ 1.26892066, -2.6...	58 SMILES='COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N' C 4.39867353 -0.77193743 -2.47708821 H 4.51025677 -1.63464367 -3.14277101 O 3.15892553 -0.80366766 -1.80895674 C 2.98266864 -1.95348966 -1.02224708 C 1.57996821 -1.99918664 -0.50050187 C ...	geomconf_7	geomconf
56	CC(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1	SMILES='CC(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1'	[ "C", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "O", "C", "O", "C", "C", "C", "N", "C", "C", "N", "C", "C", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ [ 5.2338624, 1.17511833, 0.51429707 ], [ 5.32906675, 0.61354882, 1.44094145 ], [ 5.780931, 2.10936093, 0.61802953 ], [ 5.69211531, 0.59885377, -0.28508455 ], [ 3.76167655, 1.45960009, 0.21224315 ], [ 2.95401931, 0.18588479, ...	56 SMILES='CC(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1' C 5.23386240 1.17511833 0.51429707 H 5.32906675 0.61354882 1.44094145 H 5.78093100 2.10936093 0.61802953 H 5.69211531 0.59885377 -0.28508455 C 3.76167655 1.45960009 0.21224315 C 2.9540193...	geomconf_8	geomconf
46	CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1	SMILES='CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1'	[ "C", "H", "H", "H", "C", "C", "O", "N", "C", "N", "C", "C", "C", "C", "C", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "S", "H", "C", "H", "H", "H", "C", "H", "H", "...	[ [ 5.04518747, 1.18187189, 0.95598269 ], [ 4.72232008, 0.94701302, 1.96673429 ], [ 5.62490606, 0.34094366, 0.58427769 ], [ 5.68109465, 2.0627296, 0.98482668 ], [ 3.8335135, 1.43274438, 0.05658545 ], [ 2.97156596, 0.17216273, ...	46 SMILES='CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1' C 5.04518747 1.18187189 0.95598269 H 4.72232008 0.94701302 1.96673429 H 5.62490606 0.34094366 0.58427769 H 5.68109465 2.06272960 0.98482668 C 3.83351350 1.43274438 0.05658545 C 2.97156596 ...	geomconf_9	geomconf
39	CN(C)C(CNC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1	SMILES='CN(C)C(CNC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1'	[ "C", "N", "C", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "N", "C", "O", "C", "C", "C", "C", "N", "C", "H", "Cl", "Cl", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 2.54225063, 2.61553407, 0.53383714 ], [ 1.98667455, 1.31978822, 0.87766051 ], [ 2.63720584, 0.81276119, 2.07341695 ], [ 2.44828558, 1.50022733, 2.89659476 ], [ 3.72539258, 0.70943427, 1.94327998 ], [ 2.2270112, -0.16067851, ...	39 SMILES='CN(C)C(CNC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1' C 2.54225063 2.61553407 0.53383714 N 1.98667455 1.31978822 0.87766051 C 2.63720584 0.81276119 2.07341695 H 2.44828558 1.50022733 2.89659476 H 3.72539258 0.70943427 1.94327998 H 2.22701120 -...	geomconf_10	geomconf
76	COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1	SMILES='COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1'	[ "C", "H", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "N", "C", "H", "H", "H", "C", "H", "H", "H", "H", "H", "C", "H", "H", "C", "N", "C", "C", "N", "C", "C", "C", "C", "C", "C", "H", "H", "...	[ [ -1.67620337, -1.59578645, -2.46265268 ], [ -2.23227596, -0.90001559, -3.09821272 ], [ -1.45272577, -1.06235147, -1.18179011 ], [ -0.82237417, 0.12960264, -1.04984713 ], [ -0.22371812, 0.79511231, -2.12467742 ], [ 0.43412262, 1...	76 SMILES='COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1' C -1.67620337 -1.59578645 -2.46265268 H -2.23227596 -0.90001559 -3.09821272 O -1.45272577 -1.06235147 -1.18179011 C -0.82237417 0.12960264 -1.04984713 C -0.22371812 0.79511231 -2.12467742 ...	geomconf_11	geomconf
27	Cc1nc(C#N)c(N/N=C/c2cccc(Cl)c2)o1	SMILES='Cc1nc(C#N)c(N/N=C/c2cccc(Cl)c2)o1'	[ "C", "C", "N", "C", "C", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "Cl", "H", "H", "H", "O", "C", "N", "H", "H", "H" ]	[ [ 5.7612834, 0.82574028, -0.00165698 ], [ 4.35321331, 0.37843117, -0.00015206 ], [ 3.91697025, -0.82861489, 0.00070711 ], [ 2.54118133, -0.74239343, 0.00146921 ], [ 2.2114377, 0.60023654, 0.00101387 ], [ 1.01027012, 1.23138595, ...	27 SMILES='Cc1nc(C#N)c(N/N=C/c2cccc(Cl)c2)o1' C 5.76128340 0.82574028 -0.00165698 C 4.35321331 0.37843117 -0.00015206 N 3.91697025 -0.82861489 0.00070711 C 2.54118133 -0.74239343 0.00146921 C 2.21143770 0.60023654 0.00101387 N 1.01027012 1.2313...	geomconf_12	geomconf
69	Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2	SMILES='Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2'	[ "C", "C", "N", "N", "C", "C", "N", "C", "O", "N", "H", "C", "C", "C", "C", "C", "C", "H", "H", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "C", "C", "C", "C", "...	[ [ -2.91606665, -3.01569057, 2.1973803 ], [ -2.68033385, -2.58141994, 0.79596037 ], [ -3.63172698, -2.05791497, 0.04538524 ], [ -3.09316134, -1.81365311, -1.14947963 ], [ -1.78092206, -2.15723038, -1.19721627 ], [ -1.47354674, -2...	69 SMILES='Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2' C -2.91606665 -3.01569057 2.19738030 C -2.68033385 -2.58141994 0.79596037 N -3.63172698 -2.05791497 0.04538524 N -3.09316134 -1.81365311 -1.14947963 C -1.78092206 -2.15723038 -1.19721627 C ...	geomconf_13	geomconf
43	O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1	SMILES='O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1'	[ "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "N", "H", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -0.28257969, -1.37966835, -1.93043244 ], [ 0.1864682, -1.23055303, -0.82121354 ], [ 1.60546029, -0.8597464, -0.61946207 ], [ 2.37305236, -0.56198937, -1.74666774 ], [ 3.68448067, -0.15423761, -1.62027299 ], [ 4.24666691, -0.04...	43 SMILES='O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1' O -0.28257969 -1.37966835 -1.93043244 C 0.18646820 -1.23055303 -0.82121354 C 1.60546029 -0.85974640 -0.61946207 C 2.37305236 -0.56198937 -1.74666774 C 3.68448067 -0.15423761 -1.62027299 C 4.24666691 -0.046546...	geomconf_14	geomconf
31	COc1ccccc1-c1noc(-c2ccccc2)n1	SMILES='COc1ccccc1-c1noc(-c2ccccc2)n1'	[ "C", "H", "H", "O", "C", "C", "C", "C", "C", "C", "C", "N", "O", "C", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -4.01093483, 2.52389097, -0.00019155 ], [ -4.62323427, 2.3618896, -0.893534 ], [ -4.62248373, 2.36429, 0.89414239 ], [ -2.86561799, 1.70689368, 0.00038055 ], [ -3.0132544, 0.36610234, 0.00041164 ], [ -4.23986053, -0.29356676, ...	31 SMILES='COc1ccccc1-c1noc(-c2ccccc2)n1' C -4.01093483 2.52389097 -0.00019155 H -4.62323427 2.36188960 -0.89353400 H -4.62248373 2.36429000 0.89414239 O -2.86561799 1.70689368 0.00038055 C -3.01325440 0.36610234 0.00041164 C -4.23986053 -0.29356676...	geomconf_15	geomconf
50	COc1cc(C)nc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n1	SMILES='COc1cc(C)nc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n1'	[ "C", "H", "H", "H", "O", "C", "N", "C", "N", "C", "C", "H", "C", "H", "H", "H", "N", "C", "H", "H", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "Cl", "H", "H", "H", "C", "H", "H", "C", ...	[ [ -1.90796494, -2.76861715, 2.01321363 ], [ -1.47070861, -2.95961046, 1.03203022 ], [ -1.24874842, -3.18243241, 2.78013349 ], [ -2.89735913, -3.21440506, 2.08651996 ], [ -2.09466243, -1.37772334, 2.22435427 ], [ -1.04582512, -0....	50 SMILES='COc1cc(C)nc(N2CCCC(C(=O)Nc3cc(Cl)ccc3OC)C2)n1' C -1.90796494 -2.76861715 2.01321363 H -1.47070861 -2.95961046 1.03203022 H -1.24874842 -3.18243241 2.78013349 H -2.89735913 -3.21440506 2.08651996 O -2.09466243 -1.37772334 2.22435427 C -1.0458251...	geomconf_16	geomconf
43	Oc1ccccc1-c1nc(NCC2CCCO2)c2ccccc2n1	SMILES='Oc1ccccc1-c1nc(NCC2CCCO2)c2ccccc2n1'	[ "O", "C", "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "N", "N", "H", "C", "H", "H", "C", "C", "H", "C", "H", "C", "H", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -4.06078434, -1.59520245, -0.560058 ], [ -3.97403097, -0.30375913, -0.21967718 ], [ -5.12908363, 0.47707579, -0.30506384 ], [ -5.10532761, 1.8132019, 0.02908063 ], [ -3.92477918, 2.40704393, 0.4586032 ], [ -2.7779963, 1.650597...	43 SMILES='Oc1ccccc1-c1nc(NCC2CCCO2)c2ccccc2n1' O -4.06078434 -1.59520245 -0.56005800 C -3.97403097 -0.30375913 -0.21967718 C -5.12908363 0.47707579 -0.30506384 C -5.10532761 1.81320190 0.02908063 C -3.92477918 2.40704393 0.45860320 C -2.77799630 1.65...	geomconf_17	geomconf
38	O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1	SMILES='O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1'	[ "O", "C", "N", "C", "H", "H", "C", "N", "C", "N", "C", "C", "C", "N", "H", "H", "H", "C", "H", "C", "H", "H", "H", "H", "H", "N", "C", "C", "C", "C", "C", "C", "Cl", "H", "H", "H", "H", "H" ]	[ [ 1.55822277, 2.08232236, 0.39853889 ], [ 1.33565927, 0.89309895, 0.50755286 ], [ 0.09374602, 0.42548808, 0.86223269 ], [ -0.43541971, -0.90651298, 0.65927517 ], [ -1.06189346, -1.15410566, 1.52386022 ], [ 0.34605196, -1.6604698...	38 SMILES='O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1' O 1.55822277 2.08232236 0.39853889 C 1.33565927 0.89309895 0.50755286 N 0.09374602 0.42548808 0.86223269 C -0.43541971 -0.90651298 0.65927517 H -1.06189346 -1.15410566 1.52386022 H 0.34605196 -1.660...	geomconf_18	geomconf
44	O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nncn3n2)CC1	SMILES='O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nncn3n2)CC1'	[ "O", "C", "N", "C", "H", "H", "C", "N", "C", "N", "N", "C", "N", "N", "C", "C", "C", "H", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H", "N", "C", "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]	[ [ -1.15964711, -0.36757925, 2.063555 ], [ -0.80530912, -1.09402728, 1.15846944 ], [ -1.69979215, -1.89791346, 0.47881019 ], [ -3.08698249, -1.70963335, 0.86388266 ], [ -3.64792562, -2.5760932, 0.50908124 ], [ -3.14067459, -1.664...	44 SMILES='O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nncn3n2)CC1' O -1.15964711 -0.36757925 2.06355500 C -0.80530912 -1.09402728 1.15846944 N -1.69979215 -1.89791346 0.47881019 C -3.08698249 -1.70963335 0.86388266 H -3.64792562 -2.57609320 0.50908124 H -3.1406745...	geomconf_19	geomconf
52	CCC(C)c1ccc(C(C)NC(=S)NC2CCCCC2)cc1	SMILES='CCC(C)c1ccc(C(C)NC(=S)NC2CCCCC2)cc1'	[ "C", "C", "H", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "N", "C", "N", "H", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "S", "H", "C", "H", "H", "H", "H", "H", "H", "C", "...	[ [ 4.68135929, 1.64700866, 0.53746682 ], [ 4.45791388, 0.18458213, 0.17274117 ], [ 4.3851409, 0.08799967, -0.91206789 ], [ 5.31667089, -0.40570968, 0.50017029 ], [ 3.19242692, -0.38586891, 0.82775265 ], [ 1.9636687, 0.36876613, ...	52 SMILES='CCC(C)c1ccc(C(C)NC(=S)NC2CCCCC2)cc1' C 4.68135929 1.64700866 0.53746682 C 4.45791388 0.18458213 0.17274117 H 4.38514090 0.08799967 -0.91206789 H 5.31667089 -0.40570968 0.50017029 C 3.19242692 -0.38586891 0.82775265 C 1.96366870 0.36...	geomconf_20	geomconf
35	CCC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F	SMILES='CCC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F'	[ "C", "H", "H", "H", "C", "H", "H", "C", "N", "C", "O", "N", "H", "C", "C", "C", "N", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "C", "F", "F", "F", "C", "F", "F", "F" ]	[ [ 3.45712972, 1.73224235, 1.09967685 ], [ 3.7162528, 2.13942313, 2.07250452 ], [ 4.35611391, 1.70986629, 0.4897525 ], [ 2.73042274, 2.39156675, 0.6331141 ], [ 2.86535597, 0.34131765, 1.29038858 ], [ 2.04744554, 0.39595866, 2...	35 SMILES='CCC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F' C 3.45712972 1.73224235 1.09967685 H 3.71625280 2.13942313 2.07250452 H 4.35611391 1.70986629 0.48975250 H 2.73042274 2.39156675 0.63311410 C 2.86535597 0.34131765 1.29038858 H 2.04744554 ...	geomconf_21	geomconf
39	O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12	SMILES='O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12'	[ "O", "C", "C", "C", "C", "C", "C", "C", "N", "S", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -3.91589999, -0.91138381, 0.07443482 ], [ -2.74288058, -1.14861166, 0.22235538 ], [ -1.76123154, -0.22733949, 0.90972179 ], [ -2.39516449, 1.0611254, 1.43720937 ], [ -2.78876853, 2.01078629, 0.30991223 ], [ -1.58668196, 2.3196...	39 SMILES='O=C1CCN(S(=O)(=O)c2ccccc2)C2CCCCC12' O -3.91589999 -0.91138381 0.07443482 C -2.74288058 -1.14861166 0.22235538 C -1.76123154 -0.22733949 0.90972179 C -2.39516449 1.06112540 1.43720937 C -2.78876853 2.01078629 0.30991223 C -1.58668196 2.31...	geomconf_22	geomconf
34	O=C1c2ccccc2CN1C(CO)c1ccccc1	SMILES='O=C1c2ccccc2CN1C(CO)c1ccccc1'	[ "O", "C", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "O", "H", "H", "H" ]	[ [ -0.77813846, -2.1511209, 0.96265084 ], [ -1.08907545, -1.18080175, 0.29162928 ], [ -0.33490962, -0.56193906, -0.6540131 ], [ -0.97993743, 0.60604471, -1.22084665 ], [ -2.31522632, 0.62184942, -0.55138093 ], [ -3.39010644, 1.47...	34 SMILES='O=C1c2ccccc2CN1C(CO)c1ccccc1' O -0.77813846 -2.15112090 0.96265084 C -1.08907545 -1.18080175 0.29162928 N -0.33490962 -0.56193906 -0.65401310 C -0.97993743 0.60604471 -1.22084665 C -2.31522632 0.62184942 -0.55138093 C -3.39010644 1.47481263 ...	geomconf_23	geomconf
37	Cc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1C	SMILES='Cc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1C'	[ "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "N", "C", "O", "C", "H", "H", "S", "C", "N", "C", "N", "C", "N", "C", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 3.01611853, 2.95312667, -0.64361525 ], [ 3.07430339, 1.48270357, -0.34691048 ], [ 4.31200886, 0.86041129, -0.24122246 ], [ 4.4087534, -0.49058151, 0.03202481 ], [ 3.26506472, -1.23819351, 0.23194456 ], [ 2.02056384, -0.6286204...	37 SMILES='Cc1cccc(NC(=O)CSc2ncnc3nc[nH]c23)c1C' C 3.01611853 2.95312667 -0.64361525 C 3.07430339 1.48270357 -0.34691048 C 4.31200886 0.86041129 -0.24122246 C 4.40875340 -0.49058151 0.03202481 C 3.26506472 -1.23819351 0.23194456 C 2.02056384 -0.6...	geomconf_24	geomconf
57	COCCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2	SMILES='COCCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2'	[ "C", "H", "O", "C", "C", "N", "C", "O", "N", "C", "O", "C", "H", "H", "O", "C", "O", "C", "C", "C", "N", "C", "O", "C", "H", "H", "H", "H", "C", "C", "C", "H", "H", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "...	[ [ -4.47572422, -1.00887334, -2.47833657 ], [ -4.9036417, -0.36959678, -3.24778628 ], [ -4.72895718, -0.38163811, -1.24853516 ], [ -4.1613636, -1.07165301, -0.15519394 ], [ -4.2867384, -0.18275191, 1.08210671 ], [ -3.48322487, 1....	57 SMILES='COCCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(NC(C)=O)(C3)C1)C2' C -4.47572422 -1.00887334 -2.47833657 H -4.90364170 -0.36959678 -3.24778628 O -4.72895718 -0.38163811 -1.24853516 C -4.16136360 -1.07165301 -0.15519394 C -4.28673840 -0.18275191 1.08210671 N -3....	geomconf_25	geomconf
42	Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)no1	SMILES='Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)no1'	[ "C", "C", "C", "C", "N", "O", "N", "C", "O", "C", "C", "C", "C", "C", "C", "H", "C", "O", "N", "C", "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -8.39585972, -0.73654532, 0.12605767 ], [ -6.91686344, -0.81841326, 0.08146986 ], [ -5.94606972, 0.1415713, 0.0839385 ], [ -4.74346495, -0.60875857, 0.02625781 ], [ -4.99564505, -1.89786041, -0.00735459 ], [ -6.3432641, -2.032...	42 SMILES='Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)no1' C -8.39585972 -0.73654532 0.12605767 C -6.91686344 -0.81841326 0.08146986 C -5.94606972 0.14157130 0.08393850 C -4.74346495 -0.60875857 0.02625781 N -4.99564505 -1.89786041 -0.00735459 O -6.3432...	geomconf_26	geomconf
71	NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	SMILES='NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1'	[ "N", "C", "O", "C", "H", "H", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "Cl", "H", "H", "H", "H", "H", "C", "C", "C", "C", "N", "H", "C", "C", "C", "N", "C", "C", "H", "H", "H", "H", "C", "C", "C", "C", ...	[ [ 5.12117863, 0.40892404, -3.26238036 ], [ 5.28280973, 0.61522305, -1.94087255 ], [ 5.2154808, 1.72995842, -1.45653272 ], [ 5.61197424, -0.62389642, -1.12263489 ], [ 5.53420973, -1.522861, -1.73368931 ], [ 6.64757776, -0.5126196...	71 SMILES='NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1' N 5.12117863 0.40892404 -3.26238036 C 5.28280973 0.61522305 -1.94087255 O 5.21548080 1.72995842 -1.45653272 C 5.61197424 -0.62389642 -1.12263489 H 5.53420973 -1.52286100 -...	geomconf_27	geomconf
61	O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCCC3)ccc2N1	SMILES='O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCCC3)ccc2N1'	[ "O", "C", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "S", "O", "O", "N", "C", "C", "H", "C", "H", "H", "C", "H", "C", "O", "N", "H", "C", "C", "H", "C", "H", "C", "H", "H", "C", "H", "C", "C", "H", "...	[ [ -8.39423752, -0.49840373, -1.1750437 ], [ -7.29844236, -0.57865864, -0.67466712 ], [ -6.16553974, -0.39161086, -1.42124188 ], [ -4.86763096, -0.47353569, -0.94571286 ], [ -3.79986811, -0.63214666, -1.82546234 ], [ -2.5082171, ...	61 SMILES='O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)NC3CCCCCCC3)ccc2N1' O -8.39423752 -0.49840373 -1.17504370 C -7.29844236 -0.57865864 -0.67466712 N -6.16553974 -0.39161086 -1.42124188 C -4.86763096 -0.47353569 -0.94571286 C -3.79986811 -0.63214666 -1.82546234 C -2.50...	geomconf_28	geomconf
34	COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1OC	SMILES='COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1OC'	[ "C", "H", "H", "H", "O", "C", "C", "C", "C", "C", "C", "O", "C", "H", "H", "H", "H", "C", "O", "N", "C", "C", "C", "C", "C", "C", "F", "H", "F", "H", "H", "H", "H", "H" ]	[ [ 4.90490818, 2.37992167, -0.19533509 ], [ 4.44782782, 3.05069923, 0.53943831 ], [ 5.98652649, 2.39605117, -0.07287844 ], [ 4.6505847, 2.71834731, -1.20503771 ], [ 4.52100658, 1.04294157, 0.01463477 ], [ 3.20767331, 0.72252119, ...	34 SMILES='COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1OC' C 4.90490818 2.37992167 -0.19533509 H 4.44782782 3.05069923 0.53943831 H 5.98652649 2.39605117 -0.07287844 H 4.65058470 2.71834731 -1.20503771 O 4.52100658 1.04294157 0.01463477 C 3.20767331 0.72252...	geomconf_29	geomconf
44	COc1cc(-c2nnc(-c3ccncc3)o2)ccc1OCc1ccccc1	SMILES='COc1cc(-c2nnc(-c3ccncc3)o2)ccc1OCc1ccccc1'	[ "C", "H", "O", "C", "C", "C", "C", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "N", "N", "C", "C", "C", "C", "N", "C", "C", "H", "H", "H", "H", "O", "H", "H", "H" ]	[ [ -2.53073502, -1.84054625, 1.78324604 ], [ -1.84814918, -2.03858542, 2.61502409 ], [ -2.66994476, -0.46015966, 1.54427695 ], [ -1.59408915, 0.23135388, 1.06432402 ], [ -0.32133681, -0.30778193, 0.99758637 ], [ 0.76372659, 0.443...	44 SMILES='COc1cc(-c2nnc(-c3ccncc3)o2)ccc1OCc1ccccc1' C -2.53073502 -1.84054625 1.78324604 H -1.84814918 -2.03858542 2.61502409 O -2.66994476 -0.46015966 1.54427695 C -1.59408915 0.23135388 1.06432402 C -0.32133681 -0.30778193 0.99758637 C 0.76372659 ...	geomconf_30	geomconf
34	Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)n[nH]c1=S	SMILES='Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)n[nH]c1=S'	[ "C", "N", "C", "N", "N", "C", "S", "H", "C", "C", "C", "N", "C", "C", "C", "C", "S", "H", "C", "F", "F", "F", "H", "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H" ]	[ [ -2.72735596, -0.4917568, 1.69047964 ], [ -2.94942856, -1.13897169, 0.43182042 ], [ -2.03888893, -1.45391488, -0.54793924 ], [ -2.59872246, -2.12293363, -1.51118541 ], [ -3.89649129, -2.22932863, -1.17160738 ], [ -4.16658878, -...	34 SMILES='Cn1c(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)n[nH]c1=S' C -2.72735596 -0.49175680 1.69047964 N -2.94942856 -1.13897169 0.43182042 C -2.03888893 -1.45391488 -0.54793924 N -2.59872246 -2.12293363 -1.51118541 N -3.89649129 -2.22932863 -1.17160738 C -4.16658...	geomconf_31	geomconf
50	CCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1	SMILES='CCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1'	[ "C", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "H", "H", "N", "C", "O", "C", "C", "S", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "...	[ [ -7.46764374, -2.47843766, 1.82698667 ], [ -6.54689026, -3.15935302, 0.81826752 ], [ -6.44277287, -2.44215822, -0.39481795 ], [ -5.68112278, -1.31577313, -0.45600891 ], [ -4.85857773, -0.83196867, 0.55719537 ], [ -4.11955738, 0...	50 SMILES='CCOc1ccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)cc1' C -7.46764374 -2.47843766 1.82698667 C -6.54689026 -3.15935302 0.81826752 O -6.44277287 -2.44215822 -0.39481795 C -5.68112278 -1.31577313 -0.45600891 C -4.85857773 -0.83196867 0.55719537 C -4.1195573...	geomconf_32	geomconf
39	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21	SMILES='CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21'	[ "C", "H", "H", "H", "C", "N", "C", "C", "C", "O", "C", "C", "N", "C", "N", "C", "H", "C", "N", "H", "C", "H", "C", "H", "H", "H", "H", "H", "H", "N", "C", "H", "C", "O", "O", "H", "H", "H", "H" ]	[ [ 1.00110042, 2.9724555, -0.76440692 ], [ 0.58756316, 3.96631551, -0.61942822 ], [ 1.8444761, 3.04073405, -1.44770992 ], [ 0.23900673, 2.33742452, -1.20857811 ], [ 1.44475806, 2.39420295, 0.57500267 ], [ 2.00762796, 1.06844103, ...	39 SMILES='CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21' C 1.00110042 2.97245550 -0.76440692 H 0.58756316 3.96631551 -0.61942822 H 1.84447610 3.04073405 -1.44770992 H 0.23900673 2.33742452 -1.20857811 C 1.44475806 2.39420295 0.57500267 N 2.00762796 1...	geomconf_33	geomconf
41	Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1	SMILES='Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1'	[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "C", "N", "N", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "N", "C", "O", "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "O", "H", "H", "H", "H", "H" ]	[ [ -8.44124413, -0.36168823, -0.01850692 ], [ -6.94598293, -0.42998859, -0.00946021 ], [ -6.3035078, -1.66674411, -0.00092903 ], [ -4.92833662, -1.7525363, 0.00570122 ], [ -4.16016531, -0.58713341, 0.00391475 ], [ -4.7928133, 0.6...	41 SMILES='Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1' C -8.44124413 -0.36168823 -0.01850692 C -6.94598293 -0.42998859 -0.00946021 C -6.30350780 -1.66674411 -0.00092903 C -4.92833662 -1.75253630 0.00570122 C -4.16016531 -0.58713341 0.00391475 C -4.7928133...	geomconf_34	geomconf
48	COc1cccc(N2C(=O)C3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)C3C2=O)c1	SMILES='COc1cccc(N2C(=O)C3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)C3C2=O)c1'	[ "C", "H", "H", "H", "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "N", "C", "O", "C", "N", "N", "C", "C", "O", "C", "N", "C", "O", "C", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "C", "C", "O", "H", "...	[ [ 3.64598823, 0.06324583, 2.3847208 ], [ 3.33402467, -0.6980316, 3.10631919 ], [ 2.84248424, 0.79499853, 2.25509906 ], [ 4.537992, 0.5645318, 2.75672865 ], [ 4.01984596, -0.51316386, 1.15445209 ], [ 3.06707549, -1.13125157, ...	48 SMILES='COc1cccc(N2C(=O)C3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)C3C2=O)c1' C 3.64598823 0.06324583 2.38472080 H 3.33402467 -0.69803160 3.10631919 H 2.84248424 0.79499853 2.25509906 H 4.53799200 0.56453180 2.75672865 O 4.01984596 -0.51316386 1.15445209 C ...	geomconf_35	geomconf
40	O=C(Cn1cc2c(n1)CCCC2)NCC1CCCO1	SMILES='O=C(Cn1cc2c(n1)CCCC2)NCC1CCCO1'	[ "O", "C", "N", "C", "H", "H", "C", "C", "H", "C", "H", "C", "H", "O", "H", "H", "H", "H", "H", "C", "N", "C", "C", "C", "N", "C", "C", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 3.38733578, 2.17188311, 0.45780572 ], [ 2.42223167, 1.8761127, -0.21702783 ], [ 2.32715774, 0.80044055, -1.00708759 ], [ 3.32352114, -0.23862128, -1.04865122 ], [ 4.25026989, 0.1614262, -0.63205272 ], [ 3.48082542, -0.53217685...	40 SMILES='O=C(Cn1cc2c(n1)CCCC2)NCC1CCCO1' O 3.38733578 2.17188311 0.45780572 C 2.42223167 1.87611270 -0.21702783 N 2.32715774 0.80044055 -1.00708759 C 3.32352114 -0.23862128 -1.04865122 H 4.25026989 0.16142620 -0.63205272 H 3.48082542 -0.5321768...	geomconf_36	geomconf
44	CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O	SMILES='CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O'	[ "C", "N", "C", "O", "C", "C", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "C", "O", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]	[ [ -0.72901177, -4.68569708, 0.43634751 ], [ 0.07195539, -3.53592992, 0.08816058 ], [ -0.1020463, -2.39424372, 0.78505504 ], [ -0.81094348, -2.3151958, 1.77574074 ], [ 0.68166083, -1.20515692, 0.3603673 ], [ 2.03582716, -0.977485...	44 SMILES='CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O' C -0.72901177 -4.68569708 0.43634751 N 0.07195539 -3.53592992 0.08816058 C -0.10204630 -2.39424372 0.78505504 O -0.81094348 -2.31519580 1.77574074 C 0.68166083 -1.20515692 0.36036730 C 2.0358271...	geomconf_37	geomconf
29	Cc1cc(N2CCOCC2)ncc1[N+](=O)[O-]	SMILES='Cc1cc(N2CCOCC2)ncc1[N+](=O)[O-]'	[ "C", "C", "C", "C", "N", "C", "C", "N", "O", "O", "H", "N", "C", "H", "H", "C", "O", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ 2.95320129, 2.0754652, -0.05436162 ], [ 2.14367771, 0.83089453, 0.06933935 ], [ 0.78282017, 0.91930777, 0.27166441 ], [ -0.01072365, -0.23872375, 0.39578101 ], [ 0.54789937, -1.46277928, 0.3246724 ], [ 1.8362093, -1.5592041, ...	29 SMILES='Cc1cc(N2CCOCC2)ncc1[N+](=O)[O-]' C 2.95320129 2.07546520 -0.05436162 C 2.14367771 0.83089453 0.06933935 C 0.78282017 0.91930777 0.27166441 C -0.01072365 -0.23872375 0.39578101 N 0.54789937 -1.46277928 0.32467240 C 1.83620930 -1.559204...	geomconf_38	geomconf
24	CCC(CC)c1ncc[nH]1	SMILES='CCC(CC)c1ncc[nH]1'	[ "C", "C", "H", "H", "C", "C", "N", "C", "C", "N", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -0.86948264, -2.53330827, 0.22177745 ], [ -1.37071753, -1.26266897, -0.45324749 ], [ -1.10908544, -1.28449881, -1.51145387 ], [ -2.45810676, -1.20788872, -0.36749512 ], [ -0.75666618, 0.00059354, 0.16650592 ], [ 0.7201829, -0....	24 SMILES='CCC(CC)c1ncc[nH]1' C -0.86948264 -2.53330827 0.22177745 C -1.37071753 -1.26266897 -0.45324749 H -1.10908544 -1.28449881 -1.51145387 H -2.45810676 -1.20788872 -0.36749512 C -0.75666618 0.00059354 0.16650592 C 0.72018290 -0.00107556 -0.04150...	geomconf_39	geomconf
58	CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cnnn2)CC1	SMILES='CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cnnn2)CC1'	[ "C", "C", "H", "H", "O", "C", "O", "C", "C", "H", "C", "N", "C", "O", "C", "H", "H", "C", "N", "C", "N", "N", "N", "H", "H", "H", "C", "H", "C", "H", "H", "H", "H", "H", "H", "C", "C", "H", "H", "C", "C", "C", "C", "C", "C", "...	[ [ -0.38862106, -1.5499109, -2.78989506 ], [ 0.48525667, -1.50495982, -1.5456214 ], [ 0.06221396, -2.12643099, -0.75115055 ], [ 1.50539052, -1.82985473, -1.76290977 ], [ 0.60568678, -0.15599042, -1.0799191 ], [ -0.13942489, 0.226...	58 SMILES='CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cnnn2)CC1' C -0.38862106 -1.54991090 -2.78989506 C 0.48525667 -1.50495982 -1.54562140 H 0.06221396 -2.12643099 -0.75115055 H 1.50539052 -1.82985473 -1.76290977 O 0.60568678 -0.15599042 -1.07991910 C -0.1394248...	geomconf_40	geomconf
38	CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccc(F)cc1	SMILES='CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccc(F)cc1'	[ "C", "N", "S", "O", "O", "O", "C", "C", "C", "C", "C", "C", "C", "O", "N", "C", "C", "C", "C", "C", "C", "H", "H", "F", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H" ]	[ [ 1.68195796, 3.32466245, 1.39846456 ], [ 0.79171377, 2.8237102, 0.3745304 ], [ 1.48184466, 1.66947234, -0.55939341 ], [ 2.77649188, 2.08791924, -0.96773607 ], [ 0.56235659, 1.24897933, -1.57134163 ], [ 1.60406101, 0.45313442, ...	38 SMILES='CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1ccc(F)cc1' C 1.68195796 3.32466245 1.39846456 N 0.79171377 2.82371020 0.37453040 S 1.48184466 1.66947234 -0.55939341 O 2.77649188 2.08791924 -0.96773607 O 0.56235659 1.24897933 -1.57134163 O 1.60406101 ...	geomconf_41	geomconf
49	O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2	SMILES='O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2'	[ "O", "C", "N", "C", "C", "C", "C", "C", "C", "H", "O", "C", "O", "H", "H", "H", "H", "H", "C", "N", "C", "C", "N", "S", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "F", "H", "H", "C", "C", "H", "H", "H", "H", "H", "H", "...	[ [ 0.37915036, 1.59990013, 1.78988564 ], [ 0.17314531, 2.1046443, 0.70697141 ], [ 0.95423925, 1.91158628, -0.39138392 ], [ 2.10222912, 1.11045587, -0.5041514 ], [ 2.48891973, 0.70727992, -1.77713442 ], [ 3.61335182, -0.08836472, ...	49 SMILES='O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2' O 0.37915036 1.59990013 1.78988564 C 0.17314531 2.10464430 0.70697141 N 0.95423925 1.91158628 -0.39138392 C 2.10222912 1.11045587 -0.50415140 C 2.48891973 0.70727992 -1.77713442 C 3....	geomconf_42	geomconf
35	Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1	SMILES='Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1'	[ "C", "C", "C", "C", "C", "C", "C", "H", "H", "N", "C", "C", "C", "C", "C", "N", "C", "N", "H", "C", "C", "C", "H", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]	[ [ -5.42171717, -0.52428669, 0.01167532 ], [ -3.93680429, -0.33648419, -0.0032438 ], [ -3.32419729, 0.39206502, -1.01654172 ], [ -1.95632708, 0.58685088, -1.02656889 ], [ -1.17391551, 0.05338313, -0.01007813 ], [ -1.77364624, -0....	35 SMILES='Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1' C -5.42171717 -0.52428669 0.01167532 C -3.93680429 -0.33648419 -0.00324380 C -3.32419729 0.39206502 -1.01654172 C -1.95632708 0.58685088 -1.02656889 C -1.17391551 0.05338313 -0.01007813 C -1.77364624 -0.6...	geomconf_43	geomconf
50	COc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)[NH+](C)C	SMILES='COc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)[NH+](C)C'	[ "C", "H", "H", "H", "O", "C", "C", "C", "C", "C", "C", "N", "C", "O", "C", "N", "H", "C", "H", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "N", "C", "H", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "...	[ [ -6.10789204, -2.66029286, -0.83673328 ], [ -6.88777781, -2.42674088, -0.10800315 ], [ -5.91372919, -3.73118472, -0.82785362 ], [ -6.43153477, -2.35831165, -1.83578825 ], [ -4.88096571, -2.04988122, -0.48842883 ], [ -4.83060646, ...	50 SMILES='COc1ccc(Cl)cc1NC(=O)CNCC(c1ccccc1)[NH+](C)C' C -6.10789204 -2.66029286 -0.83673328 H -6.88777781 -2.42674088 -0.10800315 H -5.91372919 -3.73118472 -0.82785362 H -6.43153477 -2.35831165 -1.83578825 O -4.88096571 -2.04988122 -0.48842883 C -4.83060646 ...	geomconf_44	geomconf

End of preview. Expand in Data Studio

GeomConf-RLVR: Molecular Geometry Manipulation Dataset

This dataset is designed for RLVR (Reinforcement Learning with Verifiable Rewards) tasks focused on molecular geometry manipulation. It enables training AI agents to programmatically manipulate molecular geometries like a computational chemist.

Dataset Description

The dataset contains molecular conformations in XYZ format with corresponding SMILES strings, sourced from the GeomConf dataset.

Dataset Statistics

Main dataset (train): 10,000 molecular geometries
Modified dataset: Examples with removed/overlapping atoms for specific tasks

Data Fields

Field	Type	Description
`file_id`	string	Unique identifier for the molecule
`num_atoms`	int	Number of atoms in the molecule
`smiles`	string	SMILES representation of the molecule
`atoms`	list[string]	List of element symbols
`coordinates`	list[list[float]]	3D coordinates for each atom
`xyz_content`	string	Full XYZ file content
`source`	string	Source subset identifier

Intended Uses

This dataset supports various RLVR tasks for molecular geometry manipulation:

Vision Tasks

Identify bonded neighbor atoms from 3D rendered views
Recognize atom elements and indices from visualizations
Verify molecular structure correctness

Geometry Manipulation Tasks

Atom Placement: Given a molecule with missing atoms, place them back correctly
Geometry Correction: Fix molecules with overlapping/unrealistic atom positions
Conformer Generation: Generate valid 3D conformations from SMILES

Verification Tasks

Validate bond distances and angles
Check for steric clashes
Verify chemical reasonableness

Tools for Manipulation

The accompanying toolkit provides LangChain-compatible tools:

organic_molecules_xyz_generation: Generate XYZ from SMILES using RDKit
inorganic_molecules_xyz_generation: Generate XYZ using Open Babel
xtb_geometry_optimization: Optimize geometries with xTB
crest_conformer_search: Conformer search with CREST
view_xyz_file: Render 3D visualization with PyMOL
python_repl: Execute custom manipulation code

Example Usage

from datasets import load_dataset

# Load the dataset
dataset = load_dataset("yunhengzounvidia/geomconf-rlvr")

# Access a sample
sample = dataset["train"][0]
print(f"SMILES: {sample['smiles']}")
print(f"Number of atoms: {sample['num_atoms']}")
print(f"Elements: {sample['atoms'][:5]}...")  # First 5 elements

Citation

If you use this dataset, please cite:

@dataset{geomconf_rlvr_2024,
  title={GeomConf-RLVR: Molecular Geometry Manipulation Dataset},
  author={Zou, Yunheng},
  year={2024},
  publisher={Hugging Face}
}

License

MIT License

Downloads last month: 7